From e45a3a482d60a282139f1f44f04ac4b3a8ac1cb1 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Wed, 11 Dec 2019 17:09:09 -0500 Subject: [PATCH 01/11] [SCons] Copy YAML conversion scripts during tests If the Python interface is not built, also copy the YAML conversion scripts into the build directory. --- SConstruct | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/SConstruct b/SConstruct index f8cee5902e..b350c10965 100644 --- a/SConstruct +++ b/SConstruct @@ -1518,7 +1518,7 @@ cdefine('CT_USE_DEMANGLE', 'has_demangle') config_h_build = env.Command('build/src/config.h.build', 'include/cantera/base/config.h.in', ConfigBuilder(configh)) -# This separate copy operation, which SCons will skip of config.h.build is +# This separate copy operation, which SCons will skip if config.h.build is # unmodified, prevents unnecessary rebuilds of the precompiled header config_h = env.Command('include/cantera/base/config.h', 'build/src/config.h.build', @@ -1890,7 +1890,7 @@ if any(target.startswith('test') for target in COMMAND_LINE_TARGETS): test_py_int = env.Command('#build/python_local/cantera/__init__.py', '#interfaces/python_minimal/cantera/__init__.py', Copy('$TARGET', '$SOURCE')) - for script in ['ctml_writer', 'ck2cti']: + for script in ['ctml_writer', 'ck2cti', 'ck2yaml', 'ctml2yaml']: s = env.Command('#build/python_local/cantera/{}.py'.format(script), '#interfaces/cython/cantera/{}.py'.format(script), Copy('$TARGET', '$SOURCE')) From fe91547aaccac8f82df9556fb92c2db45baf1ab3 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Wed, 11 Dec 2019 17:11:01 -0500 Subject: [PATCH 02/11] [YAML] Commit YAML input files The YAML input files are no longer generated at build-time. This removes the requirement to have ruamel.yaml installed at build-time. --- SConstruct | 41 +- data/KOH.yaml | 77 + data/README | 5 - data/air.yaml | 178 + data/airNASA9.yaml | 160 + data/argon.yaml | 34 + data/diamond.yaml | 130 + data/graphite.yaml | 28 + data/gri30.yaml | 1776 ++++++ data/gri30_highT.yaml | 1746 +++++ data/gri30_ion.yaml | 227 + data/h2o2.yaml | 246 + data/liquidvapor.yaml | 149 + data/lithium_ion_battery.yaml | 212 + data/methane_pox_on_pt.yaml | 317 + data/nDodecane_Reitz.yaml | 2720 ++++++++ data/nasa.yaml | 10898 ++++++++++++++++++++++++++++++++ data/nasa_condensed.yaml | 3468 ++++++++++ data/nasa_gas.yaml | 7431 ++++++++++++++++++++++ data/ohn.yaml | 21 + data/ptcombust.yaml | 202 + data/silane.yaml | 239 + data/silicon.yaml | 28 + data/silicon_carbide.yaml | 28 + data/sofc.yaml | 182 + data/water.yaml | 44 + 26 files changed, 30544 insertions(+), 43 deletions(-) create mode 100644 data/KOH.yaml delete mode 100644 data/README create mode 100644 data/air.yaml create mode 100644 data/airNASA9.yaml create mode 100644 data/argon.yaml create mode 100644 data/diamond.yaml create mode 100644 data/graphite.yaml create mode 100644 data/gri30.yaml create mode 100644 data/gri30_highT.yaml create mode 100644 data/gri30_ion.yaml create mode 100644 data/h2o2.yaml create mode 100644 data/liquidvapor.yaml create mode 100644 data/lithium_ion_battery.yaml create mode 100644 data/methane_pox_on_pt.yaml create mode 100644 data/nDodecane_Reitz.yaml create mode 100644 data/nasa.yaml create mode 100644 data/nasa_condensed.yaml create mode 100644 data/nasa_gas.yaml create mode 100644 data/ohn.yaml create mode 100644 data/ptcombust.yaml create mode 100644 data/silane.yaml create mode 100644 data/silicon.yaml create mode 100644 data/silicon_carbide.yaml create mode 100644 data/sofc.yaml create mode 100644 data/water.yaml diff --git a/SConstruct b/SConstruct index b350c10965..6d2d61da36 100644 --- a/SConstruct +++ b/SConstruct @@ -1585,44 +1585,9 @@ for xml in mglob(env, 'data/inputs', 'xml'): if xml.name not in convertedInputFiles: build(env.Command(dest, xml.path, Copy('$TARGET', '$SOURCE'))) -# Convert input files from Chemkin format to YAML -ck_sources = [ - dict(output='gri30.yaml', input='data/inputs/gri30.inp', - thermo='data/thermo/gri30_thermo.dat', - transport='data/transport/gri30_tran.dat', - phase='gri30'), - dict(output='air.yaml', input='data/inputs/air.inp', - transport='data/transport/gri30_tran.dat', - phase='air'), - dict(output='airNASA9.yaml', input='data/inputs/airNASA9.inp', - thermo='data/thermo/airDataNASA9.dat', - phase='airNASA9'), - dict(output='h2o2.yaml', input='data/inputs/h2o2.inp', - transport='data/transport/gri30_tran.dat', - phase='ohmech'), - dict(output='silane.yaml', input='data/inputs/silane.inp') -] - -for mech in ck_sources: - convertedInputFiles.add(mech['output']) - cmd = ('$python_cmd_esc interfaces/cython/cantera/ck2yaml.py' - ' --quiet --no-validate --input=$SOURCE --output=$TARGET') - if 'thermo' in mech: - cmd += ' --thermo=' + mech['thermo'] - if 'transport' in mech: - cmd += ' --transport=' + mech['transport'] - if 'phase' in mech: - cmd += ' --name=' + mech['phase'] - b = build(env.Command('build/data/{}'.format(mech['output']), mech['input'], cmd)) - env.Depends(b, 'interfaces/cython/cantera/ck2yaml.py') - -# preprocess input files (cti -> yaml) -for cti in mglob(env, 'data/inputs', 'cti'): - outName = os.path.splitext(cti.name)[0] + '.yaml' - if outName not in convertedInputFiles: - b = build(env.Command('build/data/{}'.format(outName), cti.path, - '$python_cmd_esc interfaces/cython/cantera/cti2yaml.py $SOURCE $TARGET')) - env.Depends(b, 'interfaces/cython/cantera/cti2yaml.py') +for yaml in mglob(env, "data", "yaml"): + dest = pjoin("build", "data", yaml.name) + build(env.Command(dest, yaml.path, Copy("$TARGET", "$SOURCE"))) if addInstallActions: # Put headers in place diff --git a/data/KOH.yaml b/data/KOH.yaml new file mode 100644 index 0000000000..03e2f653ee --- /dev/null +++ b/data/KOH.yaml @@ -0,0 +1,77 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:04 -0500 +input-files: [KOH.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: KOH_plasma + thermo: ideal-gas + elements: [K, O, H, E] + species: + - nasa_gas.yaml/species: all + skip-undeclared-elements: true + state: + T: 300.0 + P: 1.01325e+05 +- name: K_solid + thermo: fixed-stoichiometry + elements: [K] + species: + - nasa_condensed.yaml/species: [K(cr)] + density: 0.86 g/cm^3 +- name: K_liquid + thermo: fixed-stoichiometry + elements: [K] + species: + - nasa_condensed.yaml/species: [K(L)] + density: 1.0 g/cm^3 +- name: KOH_a + thermo: fixed-stoichiometry + elements: [K, O, H] + species: + - nasa_condensed.yaml/species: [KOH(a)] + density: 2.04 g/cm^3 +- name: KOH_b + thermo: fixed-stoichiometry + elements: [K, O, H] + species: + - nasa_condensed.yaml/species: [KOH(b)] + density: 1.0 g/cm^3 +- name: KOH_liquid + thermo: fixed-stoichiometry + elements: [K, O, H] + species: + - nasa_condensed.yaml/species: [KOH(L)] + density: 1.0 g/cm^3 +- name: K2O2_solid + thermo: fixed-stoichiometry + elements: [K, O] + species: + - nasa_condensed.yaml/species: [K2O2(s)] + density: 1.0 g/cm^3 +- name: K2O_solid + thermo: fixed-stoichiometry + elements: [K, O] + species: + - nasa_condensed.yaml/species: [K2O(s)] + density: 1.0 g/cm^3 +- name: KO2_solid + thermo: fixed-stoichiometry + elements: [K, O] + species: + - nasa_condensed.yaml/species: [KO2(s)] + density: 1.0 g/cm^3 +- name: ice + thermo: fixed-stoichiometry + elements: [H, O] + species: + - nasa_condensed.yaml/species: [H2O(s)] + density: 0.917 g/cm^3 +- name: liquid_water + thermo: fixed-stoichiometry + elements: [H, O] + species: + - nasa_condensed.yaml/species: [H2O(L)] + density: 1.0 g/cm^3 diff --git a/data/README b/data/README deleted file mode 100644 index 88323994df..0000000000 --- a/data/README +++ /dev/null @@ -1,5 +0,0 @@ - - This directory contains subdirectories with data files of various types. - By default, Cantera looks for files in the 'inputs', 'thermo', and - 'transport' directories. These defaults can be modified by editing - Cantera/src/misc.cpp. diff --git a/data/air.yaml b/data/air.yaml new file mode 100644 index 0000000000..1c2ce9a2df --- /dev/null +++ b/data/air.yaml @@ -0,0 +1,178 @@ +generator: ck2yaml +input-files: [air.inp, gri30_tran.dat] +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:03 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: air + thermo: ideal-gas + elements: [O, N, Ar] + species: [O, O2, N, NO, NO2, N2O, N2, AR] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: L1/90 + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N + composition: {N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.6104637e+04, 4.1939087] + - [2.4159429, 1.7489065e-04, -1.1902369e-07, 3.0226245e-11, -2.0360982e-15, + 5.6133773e+04, 4.6496096] + note: L6/88 + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: '*' +- name: NO + composition: {N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.2184763, -4.638976e-03, 1.1041022e-05, -9.3361354e-09, 2.803577e-12, + 9844.623, 2.2808464] + - [3.2606056, 1.1911043e-03, -4.2917048e-07, 6.9457669e-11, -4.0336099e-15, + 9920.9746, 6.3693027] + note: RUS78 + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: NO2 + composition: {N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.9440312, -1.585429e-03, 1.6657812e-05, -2.0475426e-08, 7.8350564e-12, + 2896.6179, 6.3119917] + - [4.8847542, 2.1723956e-03, -8.2806906e-07, 1.574751e-10, -1.0510895e-14, + 2316.4983, -0.11741695] + note: L7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 200.0 + diameter: 3.5 + rotational-relaxation: 1.0 + note: '*' +- name: N2O + composition: {N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.2571502, 0.011304728, -1.3671319e-05, 9.6819806e-09, -2.9307182e-12, + 8741.7744, 10.757992] + - [4.8230729, 2.6270251e-03, -9.5850874e-07, 1.6000712e-10, -9.7752303e-15, + 8073.4048, -2.2017207] + note: L7/88 + transport: + model: gas + geometry: linear + well-depth: 232.4 + diameter: 3.828 + rotational-relaxation: 1.0 + note: '*' +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '121286' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '120186' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {AR: 0.83} +- equation: N + NO <=> N2 + O # Reaction 2 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 355.0} +- equation: N + O2 <=> NO + O # Reaction 3 + rate-constant: {A: 9.0e+09, b: 1.0, Ea: 6500.0} +- equation: N2O + O <=> N2 + O2 # Reaction 4 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.081e+04} +- equation: N2O + O <=> 2 NO # Reaction 5 + rate-constant: {A: 2.9e+13, b: 0.0, Ea: 2.315e+04} +- equation: N2O (+M) <=> N2 + O (+M) # Reaction 6 + type: falloff + low-P-rate-constant: {A: 6.37e+14, b: 0.0, Ea: 5.664e+04} + high-P-rate-constant: {A: 7.91e+10, b: 0.0, Ea: 5.602e+04} + efficiencies: {AR: 0.625} +- equation: NO + O + M <=> NO2 + M # Reaction 7 + type: three-body + rate-constant: {A: 1.06e+20, b: -1.41, Ea: 0.0} + efficiencies: {AR: 0.7} +- equation: NO2 + O <=> NO + O2 # Reaction 8 + rate-constant: {A: 3.9e+12, b: 0.0, Ea: -240.0} diff --git a/data/airNASA9.yaml b/data/airNASA9.yaml new file mode 100644 index 0000000000..dc8bd39c73 --- /dev/null +++ b/data/airNASA9.yaml @@ -0,0 +1,160 @@ +description: |- + McBride, B. J. Zehe, M. J., Gordon, S. "Nasa Glenn coefficients for Calculating + Thermodynamic Properties of Individual Species," NASA TP2002-211556, + September, 2002. + +generator: ck2yaml +input-files: [airNASA9.inp, airDataNASA9.dat] +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:03 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: airNASA9 + thermo: ideal-gas + elements: [O, N, E] + species: [N2, O2, NO, N, O, N2+, O2+, NO+, N+, O+, e-] + state: {T: 300.0, P: 1 atm} + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] +- name: NO + composition: {N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-1.143916503e+04, 153.6467592, 3.43146873, -2.668592368e-03, 8.48139912e-06, + -7.68511105e-09, 2.386797655e-12, 9098.21441, 6.72872549] + - [2.239018716e+05, -1289.651623, 5.43393603, -3.6560349e-04, 9.88096645e-08, + -1.416076856e-11, 9.38018462e-16, 1.750317656e+04, -8.50166909] + - [-9.57530354e+08, 5.91243448e+05, -138.4566826, 0.01694339403, -1.007351096e-06, + 2.912584076e-11, -3.29510935e-16, -4.67750124e+06, 1242.081216] + note: Gurvich,1978,1989 pt1 p326 pt2 p203. [tpis89] +- name: N + composition: {N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, 5.61046378e+04, 4.193905036] + - [8.87650138e+04, -107.12315, 2.362188287, 2.916720081e-04, -1.7295151e-07, + 4.01265788e-11, -2.677227571e-15, 5.69735133e+04, 4.865231506] + - [5.47518105e+08, -3.10757498e+05, 69.1678274, -6.84798813e-03, 3.8275724e-07, + -1.098367709e-11, 1.277986024e-16, 2.550585618e+06, -584.8769753] + note: Hf:Cox,1989. Moore,1975. Gordon,1999. [g 5/97] +- name: O + composition: {O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-7953.6113, 160.7177787, 1.966226438, 1.01367031e-03, -1.110415423e-06, + 6.5175075e-10, -1.584779251e-13, 2.840362437e+04, 8.40424182] + - [2.619020262e+05, -729.872203, 3.31717727, -4.28133436e-04, 1.036104594e-07, + -9.43830433e-12, 2.725038297e-16, 3.39242806e+04, -0.667958535] + - [1.779004264e+08, -1.082328257e+05, 28.10778365, -2.975232262e-03, + 1.854997534e-07, -5.79623154e-12, 7.191720164e-17, 8.89094263e+05, + -218.1728151] + note: D0(O2):Brix,1954. Moore,1976. Gordon,1999. [g 5/97] +- name: N2+ + composition: {N: 2, E: -1} + thermo: + model: NASA9 + temperature-ranges: [298.15, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.47404747e+04, 269.6222703, 3.16491637, -2.132239781e-03, 6.7304764e-06, + -5.63730497e-09, 1.621756e-12, 1.790004424e+05, 6.832974166] + - [-2.845599002e+06, 7058.89303, -2.884886385, 3.068677059e-03, -4.36165231e-07, + 2.102514545e-11, 5.41199647e-16, 1.340388483e+05, 50.90897022] + - [-3.71282977e+08, 3.139287234e+05, -96.0351805, 0.01571193286, -1.175065525e-06, + 4.14444123e-11, -5.62189309e-16, -2.217361867e+06, 843.6270947] + note: Gurvich,1989 pt1 p323 pt2 p200. [tpis89] +- name: O2+ + composition: {O: 2, E: -1} + thermo: + model: NASA9 + temperature-ranges: [298.15, 1000.0, 6000.0, 2.0e+04] + data: + - [-8.60720545e+04, 1051.875934, -0.543238047, 6.57116654e-03, -3.27426375e-06, + 5.94064534e-11, 3.23878479e-13, 1.345544668e+05, 29.0270975] + - [7.38465488e+04, -845.955954, 4.98516416, -1.61101089e-04, 6.42708399e-08, + -1.504939874e-11, 1.578465409e-15, 1.446321044e+05, -5.81123065] + - [-1.562125524e+09, 1.161406778e+06, -330.250472, 0.0471093752, -3.35446138e-06, + 1.167968599e-10, -1.589754791e-15, -8.85786627e+06, 2852.035602] + note: Gurvich,1989 pt1 p98 pt2 p11. [tpis89] +- name: NO+ + composition: {N: 1, O: 1, E: -1} + thermo: + model: NASA9 + temperature-ranges: [298.15, 1000.0, 6000.0, 2.0e+04] + data: + - [1398.106635, -159.0446941, 5.1228954, -6.39438862e-03, 1.123918342e-05, + -7.98858126e-09, 2.107383677e-12, 1.187495132e+05, -4.39843381] + - [6.0698769e+05, -2278.395427, 6.08032467, -6.06684758e-04, 1.432002611e-07, + -1.747990522e-11, 8.93501406e-16, 1.322709615e+05, -15.19880037] + - [2.676400347e+09, -1.83294869e+06, 509.924939, -0.0711381928, 5.31765988e-06, + -1.963208212e-10, 2.80526823e-15, 1.443308939e+07, -4324.044462] + note: 'Cp,S,IP(NO): Gurvich,1989 pt1 p330 pt2 p205. [g 5/99]' +- name: N+ + composition: {N: 1, E: -1} + thermo: + model: NASA9 + temperature-ranges: [298.15, 1000.0, 6000.0, 2.0e+04] + data: + - [5237.07921, 2.299958315, 2.487488821, 2.737490756e-05, -3.134447576e-08, + 1.850111332e-11, -4.447350984e-15, 2.256284738e+05, 5.076830786] + - [2.904970374e+05, -855.790861, 3.47738929, -5.28826719e-04, 1.352350307e-07, + -1.389834122e-11, 5.046166279e-16, 2.310809984e+05, -1.994146545] + - [1.646092148e+07, -1.113165218e+04, 4.97698664, -2.005393583e-04, + 1.022481356e-08, -2.691430863e-13, 3.539931593e-18, 3.136284696e+05, + -17.0664638] + note: Moore,1975. Gordon,1999. [g 6/97] +- name: O+ + composition: {O: 1, E: -1} + thermo: + model: NASA9 + temperature-ranges: [298.15, 1000.0, 6000.0, 2.0e+04] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, 1.879352842e+05, 4.39337676] + - [-2.166513208e+05, 666.545615, 1.702064364, 4.71499281e-04, -1.427131823e-07, + 2.016595903e-11, -9.107157762e-16, 1.837191966e+05, 10.05690382] + - [-2.143835383e+08, 1.469518523e+05, -36.8086454, 5.03616454e-03, -3.087873854e-07, + 9.18683487e-12, -1.074163268e-16, -9.61420896e+05, 342.619308] + note: Martin,W.C.,1993. Gordon,1999. [g 8/97] +- name: e- + composition: {E: 1} + thermo: + model: NASA9 + temperature-ranges: [298.15, 1000.0, 6000.0, 2.0e+04] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.72081224] + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.72081224] + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.72081224] + note: Ref-Species. Chase,1998 3/82. [g12/98] diff --git a/data/argon.yaml b/data/argon.yaml new file mode 100644 index 0000000000..1fd876a78a --- /dev/null +++ b/data/argon.yaml @@ -0,0 +1,34 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:05 -0500 +input-files: [argon.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: argon + thermo: ideal-gas + elements: [Ar] + species: [AR] + kinetics: gas + reactions: all + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + transport: + model: gas + geometry: atom + diameter: 3.33 + well-depth: 136.5 + note: '120186' diff --git a/data/diamond.yaml b/data/diamond.yaml new file mode 100644 index 0000000000..690bf32c63 --- /dev/null +++ b/data/diamond.yaml @@ -0,0 +1,130 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:05 -0500 +input-files: [diamond.cti] + +units: {length: cm, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, C] + species: + - gri30.yaml/species: [H, H2, CH3, CH4] + state: + T: 1200.0 + P: 2666.4473684210525 + X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04, CH4: 0.01} +- name: diamond + thermo: fixed-stoichiometry + elements: [C] + species: [C(d)] +- name: diamond_100 + thermo: ideal-surface + elements: [H, C] + species: [c6HH, c6H*, c6*H, c6**, c6HM, c6HM*, c6*M, c6B] + kinetics: surface + reactions: all + state: + T: 1200.0 + coverages: {c6H*: 0.1, c6HH: 0.9} + site-density: 3.0e-09 mol/cm^2 + +species: +- name: C(d) + composition: {C: 1} + thermo: + model: constant-cp + equation-of-state: + model: constant-volume + density: 3.52 g/cm^3 +- name: c6H* + composition: {H: 1} + thermo: + model: constant-cp + h0: 51.7 kcal/mol + s0: 19.5 cal/mol/K +- name: c6*H + composition: {H: 1} + thermo: + model: constant-cp + h0: 46.1 kcal/mol + s0: 19.9 cal/mol/K +- name: c6HH + composition: {H: 2} + thermo: + model: constant-cp + h0: 11.4 kcal/mol + s0: 21.0 cal/mol/K +- name: c6HM + composition: {C: 1, H: 4} + thermo: + model: constant-cp + h0: 26.9 kcal/mol + s0: 40.3 cal/mol/K +- name: c6HM* + composition: {C: 1, H: 3} + thermo: + model: constant-cp + h0: 65.8 kcal/mol + s0: 40.1 cal/mol/K +- name: c6*M + composition: {C: 1, H: 3} + thermo: + model: constant-cp + h0: 53.3 kcal/mol + s0: 38.9 cal/mol/K +- name: c6** + composition: {C: 0} + thermo: + model: constant-cp + h0: 90.0 kcal/mol + s0: 18.4 cal/mol/K +- name: c6B + composition: {H: 2, C: 1} + thermo: + model: constant-cp + h0: 40.9 kcal/mol + s0: 26.9 cal/mol/K + +reactions: +- equation: c6HH + H <=> c6H* + H2 # Reaction 1 + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3} +- equation: c6H* + H <=> c6HH # Reaction 2 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c6H* + CH3 <=> c6HM # Reaction 3 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: c6HM + H <=> c6*M + H2 # Reaction 4 + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3} +- equation: c6*M + H <=> c6HM # Reaction 5 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c6HM + H <=> c6HM* + H2 # Reaction 6 + rate-constant: {A: 2.8e+07, b: 2.0, Ea: 7.7} +- equation: c6HM* + H <=> c6HM # Reaction 7 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c6HM* <=> c6*M # Reaction 8 + rate-constant: {A: 1.0e+08, b: 0.0, Ea: 0.0} +- equation: c6HM* + H <=> c6H* + CH3 # Reaction 9 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: c6HM* + H <=> c6B + H2 # Reaction 10 + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3} +- equation: c6*M + H <=> c6B + H2 # Reaction 11 + rate-constant: {A: 2.8e+07, b: 2.0, Ea: 7.7} +- equation: c6HH + H <=> c6*H + H2 # Reaction 12 + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3} +- equation: c6*H + H <=> c6HH # Reaction 13 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c6H* + H <=> c6** + H2 # Reaction 14 + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3} +- equation: c6** + H <=> c6H* # Reaction 15 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c6*H + H <=> c6** + H2 # Reaction 16 + rate-constant: {A: 4.5e+06, b: 2.0, Ea: 5.0} +- equation: c6** + H <=> c6*H # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c6** + CH3 <=> c6*M # Reaction 18 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: c6H* <=> c6*H # Reaction 19 + rate-constant: {A: 1.0e+08, b: 0.0, Ea: 0.0} +- equation: c6B => c6HH + C(d) # Reaction 20 + rate-constant: {A: 1.0e+09, b: 0.0, Ea: 0.0} diff --git a/data/graphite.yaml b/data/graphite.yaml new file mode 100644 index 0000000000..9b9b55220b --- /dev/null +++ b/data/graphite.yaml @@ -0,0 +1,28 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:05 -0500 +input-files: [graphite.cti] + +phases: +- name: graphite + thermo: fixed-stoichiometry + elements: [C] + species: [C(gr)] + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: C(gr) + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [-0.310872072, 4.40353686e-03, 1.90394118e-06, -6.38546966e-09, 2.98964248e-12, + -108.650794, 1.11382953] + - [1.45571829, 1.71702216e-03, -6.97562786e-07, 1.35277032e-10, -9.67590652e-15, + -695.138814, -8.52583033] + equation-of-state: + model: constant-volume + density: 2.16 g/cm^3 diff --git a/data/gri30.yaml b/data/gri30.yaml new file mode 100644 index 0000000000..9e69722fdb --- /dev/null +++ b/data/gri30.yaml @@ -0,0 +1,1776 @@ +description: |- + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer + +generator: ck2yaml +input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat] +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:02 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gri30 + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, + HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, + CH3CHO] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: TPIS78 + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: L7/88 + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: |- + L1/90 + GRI-Mech Version 3.0 Thermodynamics released 7/30/99 + NASA Polynomial format for CHEMKIN-II + see README file for disclaimer + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, + 3858.657, 4.4766961] + note: RUS78 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + note: L5/89 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: L7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.49266888, 4.79889284e-05, -7.2433502e-08, 3.74291029e-11, -4.87277893e-15, + 8.54512953e+04, 4.80150373] + note: L11/88 + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: '*' +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: LS/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH2(S) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: LS/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, + 1.67755843e+04, 8.48007179] + note: L11/89 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: L8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + 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-1.04794236e-05, 4.41432836e-09, -7.57521466e-13, + 1.92990252e+04, 10.7332972] + - [6.59860456, 3.02778626e-03, -1.07704346e-06, 1.71666528e-10, -1.01439391e-14, + 1.79661339e+04, -10.3306599] + note: BDEA94 + transport: + model: gas + geometry: nonlinear + well-depth: 232.4 + diameter: 3.828 + rotational-relaxation: 1.0 + note: JAM +- name: HOCN + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1368.0, 5000.0] + data: + - [3.78604952, 6.88667922e-03, -3.21487864e-06, 5.17195767e-10, 1.19360788e-14, + -2826.984, 5.63292162] + - [5.89784885, 3.16789393e-03, -1.11801064e-06, 1.77243144e-10, -1.04339177e-14, + -3706.53331, -6.18167825] + note: BDEA94 + transport: + model: gas + geometry: nonlinear + well-depth: 232.4 + diameter: 3.828 + rotational-relaxation: 1.0 + note: JAM +- name: HNCO + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1478.0, 5000.0] + data: + - [3.63096317, 7.30282357e-03, -2.28050003e-06, -6.61271298e-10, 3.62235752e-13, + -1.55873636e+04, 6.19457727] + - [6.22395134, 3.17864004e-03, -1.09378755e-06, 1.70735163e-10, -9.95021955e-15, + -1.66599344e+04, -8.38224741] + note: BDEA94 + transport: + model: gas + geometry: nonlinear + well-depth: 232.4 + diameter: 3.828 + rotational-relaxation: 1.0 + note: OIS +- name: NCO + composition: {N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.8269308, 8.8051688e-03, -8.3866134e-06, 4.8016964e-09, -1.3313595e-12, + 1.4682477e+04, 9.5504646] + - [5.1521845, 2.3051761e-03, -8.8033153e-07, 1.4789098e-10, -9.0977996e-15, + 1.4004123e+04, -2.544266] + note: EA93 + transport: + model: gas + geometry: linear + well-depth: 232.4 + diameter: 3.828 + rotational-relaxation: 1.0 + note: OIS +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '121286' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '120186' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 +- name: C3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0515518, 0.02599198, 2.380054e-06, -1.9609569e-08, 9.373247e-12, + 1.0631863e+04, 21.122559] + - [7.7026987, 0.016044203, -5.283322e-06, 7.629859e-10, -3.9392284e-14, + 8298.4336, -15.48018] + note: L9/84 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.93355381, 0.026424579, 6.1059727e-06, -2.1977499e-08, 9.5149253e-12, + -1.395852e+04, 19.201691] + - [7.5341368, 0.018872239, -6.2718491e-06, 9.1475649e-10, -4.7838069e-14, + -1.6467516e+04, -17.892349] + note: L4/85 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: CH2CHO + composition: {O: 1, H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.409062, 0.010738574, 1.891492e-06, -7.158583e-09, 2.867385e-12, + 1521.4766, 9.55829] + - [5.97567, 8.130591e-03, -2.743624e-06, 4.070304e-10, -2.176017e-14, + 490.3218, -5.045251] + note: SAND86 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + note: L8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.4, H2O: 15.4, CH4: 2.0, CO: 1.75, CO2: 3.6, C2H6: 3.0, + AR: 0.83} +- equation: O + H + M <=> OH + M # Reaction 2 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + H2 <=> H + OH # Reaction 3 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0} +- equation: O + HO2 <=> OH + O2 # Reaction 4 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: O + H2O2 <=> OH + HO2 # Reaction 5 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0} +- equation: O + CH <=> H + CO # Reaction 6 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2 <=> H + HCO # Reaction 7 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2(S) <=> H2 + CO # Reaction 8 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2(S) <=> H + HCO # Reaction 9 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3 <=> H + CH2O # Reaction 10 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: O + CH4 <=> OH + CH3 # Reaction 11 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} +- equation: O + CO (+M) <=> CO2 (+M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.0} + efficiencies: {H2: 2.0, O2: 6.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 3.5, + C2H6: 3.0, AR: 0.5} +- equation: O + HCO <=> OH + CO # Reaction 13 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + HCO <=> H + CO2 # Reaction 14 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2O <=> OH + HCO # Reaction 15 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} +- equation: O + CH2OH <=> OH + CH2O # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3O <=> OH + CH2O # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3OH <=> OH + CH2OH # Reaction 18 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3100.0} +- equation: O + CH3OH <=> OH + CH3O # Reaction 19 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} +- equation: O + C2H <=> CH + CO # Reaction 20 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H2 <=> H + HCCO # Reaction 21 + rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1900.0} +- equation: O + C2H2 <=> OH + C2H # Reaction 22 + rate-constant: {A: 4.6e+19, b: -1.41, Ea: 2.895e+04} +- equation: O + C2H2 <=> CO + CH2 # Reaction 23 + rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1900.0} +- equation: O + C2H3 <=> H + CH2CO # Reaction 24 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H4 <=> CH3 + HCO # Reaction 25 + rate-constant: {A: 1.25e+07, b: 1.83, Ea: 220.0} +- equation: O + C2H5 <=> CH3 + CH2O # Reaction 26 + rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H6 <=> OH + C2H5 # Reaction 27 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} +- equation: O + HCCO <=> H + 2 CO # Reaction 28 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: O + CH2CO <=> OH + HCCO # Reaction 29 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} +- equation: O + CH2CO <=> CH2 + CO2 # Reaction 30 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.0} +- equation: O2 + CO <=> O + CO2 # Reaction 31 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} +- equation: O2 + CH2O <=> HO2 + HCO # Reaction 32 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} +- equation: H + O2 + M <=> HO2 + M # Reaction 33 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {O2: 0.0, H2O: 0.0, CO: 0.75, CO2: 1.5, C2H6: 1.5, N2: 0.0, + AR: 0.0} +- equation: H + 2 O2 <=> HO2 + O2 # Reaction 34 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 35 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} +- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 36 + rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + AR <=> HO2 + AR # Reaction 37 + rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} +- equation: H + O2 <=> O + OH # Reaction 38 + rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 1.7041e+04} +- equation: 2 H + M <=> H2 + M # Reaction 39 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, CH4: 2.0, CO2: 0.0, C2H6: 3.0, AR: 0.63} +- equation: 2 H + H2 <=> 2 H2 # Reaction 40 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} +- equation: 2 H + H2O <=> H2 + H2O # Reaction 41 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} +- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 42 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} +- equation: H + OH + M <=> H2O + M # Reaction 43 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 0.73, H2O: 3.65, CH4: 2.0, C2H6: 3.0, AR: 0.38} +- equation: H + HO2 <=> O + H2O # Reaction 44 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0} +- equation: H + HO2 <=> O2 + H2 # Reaction 45 + rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1068.0} +- equation: H + HO2 <=> 2 OH # Reaction 46 + rate-constant: {A: 8.4e+13, b: 0.0, Ea: 635.0} +- equation: H + H2O2 <=> HO2 + H2 # Reaction 47 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0} +- equation: H + H2O2 <=> OH + H2O # Reaction 48 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0} +- equation: H + CH <=> C + H2 # Reaction 49 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: H + CH2 (+M) <=> CH3 (+M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600.0} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + CH2(S) <=> CH + H2 # Reaction 51 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH3 (+M) <=> CH4 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2440.0} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 536.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 3.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + CH4 <=> CH3 + H2 # Reaction 53 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} +- equation: H + HCO (+M) <=> CH2O (+M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.0} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + HCO <=> H2 + CO # Reaction 55 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2O (+M) <=> CH2OH (+M) # Reaction 56 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6530.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3600.0} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH2O (+M) <=> CH3O (+M) # Reaction 57 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH2O <=> HCO + H2 # Reaction 58 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2742.0} +- equation: H + CH2OH (+M) <=> CH3OH (+M) # Reaction 59 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5080.0} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 86.0} + Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH2OH <=> H2 + CH2O # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2OH <=> OH + CH3 # Reaction 61 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.0} +- equation: H + CH2OH <=> CH2(S) + H2O # Reaction 62 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 610.0} +- equation: H + CH3O (+M) <=> CH3OH (+M) # Reaction 63 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.408e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 50.0} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH3O <=> H + CH2OH # Reaction 64 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} +- equation: H + CH3O <=> H2 + CH2O # Reaction 65 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH3O <=> OH + CH3 # Reaction 66 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -110.0} +- equation: H + CH3O <=> CH2(S) + H2O # Reaction 67 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.0} +- equation: H + CH3OH <=> CH2OH + H2 # Reaction 68 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.0} +- equation: H + CH3OH <=> CH3O + H2 # Reaction 69 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.0} +- equation: H + C2H (+M) <=> C2H2 (+M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H2 (+M) <=> C2H3 (+M) # Reaction 71 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7220.0} + high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2400.0} + Troe: {A: 0.7507, T3: 98.5, T1: 1302.0, T2: 4167.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H3 (+M) <=> C2H4 (+M) # Reaction 72 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H3 <=> H2 + C2H2 # Reaction 73 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H + C2H4 (+M) <=> C2H5 (+M) # Reaction 74 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6970.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1820.0} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H4 <=> C2H3 + H2 # Reaction 75 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 1.224e+04} +- equation: H + C2H5 (+M) <=> C2H6 (+M) # Reaction 76 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H5 <=> H2 + C2H4 # Reaction 77 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: H + C2H6 <=> C2H5 + H2 # Reaction 78 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} +- equation: H + HCCO <=> CH2(S) + CO # Reaction 79 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: H + CH2CO <=> HCCO + H2 # Reaction 80 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8000.0} +- equation: H + CH2CO <=> CH3 + CO # Reaction 81 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3428.0} +- equation: H + HCCOH <=> H + CH2CO # Reaction 82 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: H2 + CO (+M) <=> CH2O (+M) # Reaction 83 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: OH + H2 <=> H + H2O # Reaction 84 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} +- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 85 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: 2 OH <=> O + H2O # Reaction 86 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 87 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -500.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 88 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 427.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 89 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 2.941e+04} +- equation: OH + C <=> H + CO # Reaction 90 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH <=> H + HCO # Reaction 91 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2 <=> H + CH2O # Reaction 92 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2 <=> CH + H2O # Reaction 93 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} +- equation: OH + CH2(S) <=> H + CH2O # Reaction 94 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH3 (+M) <=> CH3OH (+M) # Reaction 95 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.0} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1330.0} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: OH + CH3 <=> CH2 + H2O # Reaction 96 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} +- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 97 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.0} +- equation: OH + CH4 <=> CH3 + H2O # Reaction 98 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} +- equation: OH + CO <=> H + CO2 # Reaction 99 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} +- equation: OH + HCO <=> H2O + CO # Reaction 100 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2O <=> HCO + H2O # Reaction 101 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} +- equation: OH + CH2OH <=> H2O + CH2O # Reaction 102 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + CH3O <=> H2O + CH2O # Reaction 103 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + CH3OH <=> CH2OH + H2O # Reaction 104 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -840.0} +- equation: OH + CH3OH <=> CH3O + H2O # Reaction 105 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.0} +- equation: OH + C2H <=> H + HCCO # Reaction 106 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + C2H2 <=> H + CH2CO # Reaction 107 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1000.0} +- equation: OH + C2H2 <=> H + HCCOH # Reaction 108 + rate-constant: {A: 5.04e+05, b: 2.3, Ea: 1.35e+04} +- equation: OH + C2H2 <=> C2H + H2O # Reaction 109 + rate-constant: {A: 3.37e+07, b: 2.0, Ea: 1.4e+04} +- equation: OH + C2H2 <=> CH3 + CO # Reaction 110 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2000.0} +- equation: OH + C2H3 <=> H2O + C2H2 # Reaction 111 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + C2H4 <=> C2H3 + H2O # Reaction 112 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2500.0} +- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 113 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} +- equation: OH + CH2CO <=> HCCO + H2O # Reaction 114 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 115 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 116 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04} +- equation: HO2 + CH2 <=> OH + CH2O # Reaction 117 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 118 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: HO2 + CH3 <=> OH + CH3O # Reaction 119 + rate-constant: {A: 3.78e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + CO <=> OH + CO2 # Reaction 120 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} +- equation: HO2 + CH2O <=> HCO + H2O2 # Reaction 121 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.2e+04} +- equation: C + O2 <=> O + CO # Reaction 122 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} +- equation: C + CH2 <=> H + C2H # Reaction 123 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + CH3 <=> H + C2H2 # Reaction 124 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + O2 <=> O + HCO # Reaction 125 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2 <=> H + CH2 # Reaction 126 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3110.0} +- equation: CH + H2O <=> H + CH2O # Reaction 127 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.0} +- equation: CH + CH2 <=> H + C2H2 # Reaction 128 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH3 <=> H + C2H3 # Reaction 129 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH4 <=> H + C2H4 # Reaction 130 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 131 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: CH + CO2 <=> HCO + CO # Reaction 132 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.5792e+04} +- equation: CH + CH2O <=> H + CH2CO # Reaction 133 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} +- equation: CH + HCCO <=> CO + C2H2 # Reaction 134 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + O2 => OH + H + CO # Reaction 135 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + H2 <=> H + CH3 # Reaction 136 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} +- equation: 2 CH2 <=> H2 + C2H2 # Reaction 137 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.1944e+04} +- equation: CH2 + CH3 <=> H + C2H4 # Reaction 138 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 139 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} +- equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 140 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: CH2 + HCCO <=> C2H3 + CO # Reaction 141 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 142 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} +- equation: CH2(S) + AR <=> CH2 + AR # Reaction 143 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} +- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 144 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + O2 <=> CO + H2O # Reaction 145 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + H2 <=> CH3 + H # Reaction 146 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + H2O (+M) <=> CH3OH (+M) # Reaction 147 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.0} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1145.0} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 149 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} +- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 150 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} +- equation: CH2(S) + CO <=> CH2 + CO # Reaction 151 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 152 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 153 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + C2H6 <=> CH3 + C2H5 # Reaction 154 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -550.0} +- equation: CH3 + O2 <=> O + CH3O # Reaction 155 + rate-constant: {A: 3.56e+13, b: 0.0, Ea: 3.048e+04} +- equation: CH3 + O2 <=> OH + CH2O # Reaction 156 + rate-constant: {A: 2.31e+12, b: 0.0, Ea: 2.0315e+04} +- equation: CH3 + H2O2 <=> HO2 + CH4 # Reaction 157 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5180.0} +- equation: 2 CH3 (+M) <=> C2H6 (+M) # Reaction 158 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2762.0} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 654.0} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: 2 CH3 <=> H + C2H5 # Reaction 159 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.06e+04} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 160 + rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 161 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} +- equation: CH3 + CH3OH <=> CH2OH + CH4 # Reaction 162 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.0} +- equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 163 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.0} +- equation: CH3 + C2H4 <=> C2H3 + CH4 # Reaction 164 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9200.0} +- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 165 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} +- equation: HCO + H2O <=> H + CO + H2O # Reaction 166 + rate-constant: {A: 1.5e+18, b: -1.0, Ea: 1.7e+04} +- equation: HCO + M <=> H + CO + M # Reaction 167 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: HCO + O2 <=> HO2 + CO # Reaction 168 + rate-constant: {A: 1.345e+13, b: 0.0, Ea: 400.0} +- equation: CH2OH + O2 <=> HO2 + CH2O # Reaction 169 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 900.0} +- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 170 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} +- equation: C2H + O2 <=> HCO + CO # Reaction 171 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.0} +- equation: C2H + H2 <=> H + C2H2 # Reaction 172 + rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1993.0} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.0} +- equation: C2H4 (+M) <=> H2 + C2H2 (+M) # Reaction 174 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 9.78e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.677e+04} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 175 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 176 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 854.0} +- equation: 2 HCCO <=> 2 CO + C2H2 # Reaction 177 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: N + NO <=> N2 + O # Reaction 178 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 355.0} +- equation: N + O2 <=> NO + O # Reaction 179 + rate-constant: {A: 9.0e+09, b: 1.0, Ea: 6500.0} +- equation: N + OH <=> NO + H # Reaction 180 + rate-constant: {A: 3.36e+13, b: 0.0, Ea: 385.0} +- equation: N2O + O <=> N2 + O2 # Reaction 181 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.081e+04} +- equation: N2O + O <=> 2 NO # Reaction 182 + rate-constant: {A: 2.9e+13, b: 0.0, Ea: 2.315e+04} +- equation: N2O + H <=> N2 + OH # Reaction 183 + rate-constant: {A: 3.87e+14, b: 0.0, Ea: 1.888e+04} +- equation: N2O + OH <=> N2 + HO2 # Reaction 184 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.106e+04} +- equation: N2O (+M) <=> N2 + O (+M) # Reaction 185 + type: falloff + low-P-rate-constant: {A: 6.37e+14, b: 0.0, Ea: 5.664e+04} + high-P-rate-constant: {A: 7.91e+10, b: 0.0, Ea: 5.602e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.625} +- equation: HO2 + NO <=> NO2 + OH # Reaction 186 + rate-constant: {A: 2.11e+12, b: 0.0, Ea: -480.0} +- equation: NO + O + M <=> NO2 + M # Reaction 187 + type: three-body + rate-constant: {A: 1.06e+20, b: -1.41, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: NO2 + O <=> NO + O2 # Reaction 188 + rate-constant: {A: 3.9e+12, b: 0.0, Ea: -240.0} +- equation: NO2 + H <=> NO + OH # Reaction 189 + rate-constant: {A: 1.32e+14, b: 0.0, Ea: 360.0} +- equation: NH + O <=> NO + H # Reaction 190 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: NH + H <=> N + H2 # Reaction 191 + rate-constant: {A: 3.2e+13, b: 0.0, Ea: 330.0} +- equation: NH + OH <=> HNO + H # Reaction 192 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: NH + OH <=> N + H2O # Reaction 193 + rate-constant: {A: 2.0e+09, b: 1.2, Ea: 0.0} +- equation: NH + O2 <=> HNO + O # Reaction 194 + rate-constant: {A: 4.61e+05, b: 2.0, Ea: 6500.0} +- equation: NH + O2 <=> NO + OH # Reaction 195 + rate-constant: {A: 1.28e+06, b: 1.5, Ea: 100.0} +- equation: NH + N <=> N2 + H # Reaction 196 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: NH + H2O <=> HNO + H2 # Reaction 197 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.385e+04} +- equation: NH + NO <=> N2 + OH # Reaction 198 + rate-constant: {A: 2.16e+13, b: -0.23, Ea: 0.0} +- equation: NH + NO <=> N2O + H # Reaction 199 + rate-constant: {A: 3.65e+14, b: -0.45, Ea: 0.0} +- equation: NH2 + O <=> OH + NH # Reaction 200 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: NH2 + O <=> H + HNO # Reaction 201 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 0.0} +- equation: NH2 + H <=> NH + H2 # Reaction 202 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3650.0} +- equation: NH2 + OH <=> NH + H2O # Reaction 203 + rate-constant: {A: 9.0e+07, b: 1.5, Ea: -460.0} +- equation: NNH <=> N2 + H # Reaction 204 + rate-constant: {A: 3.3e+08, b: 0.0, Ea: 0.0} +- equation: NNH + M <=> N2 + H + M # Reaction 205 + type: three-body + rate-constant: {A: 1.3e+14, b: -0.11, Ea: 4980.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: NNH + O2 <=> HO2 + N2 # Reaction 206 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NNH + O <=> OH + N2 # Reaction 207 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: NNH + O <=> NH + NO # Reaction 208 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: NNH + H <=> H2 + N2 # Reaction 209 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: NNH + OH <=> H2O + N2 # Reaction 210 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: NNH + CH3 <=> CH4 + N2 # Reaction 211 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: H + NO + M <=> HNO + M # Reaction 212 + type: three-body + rate-constant: {A: 4.48e+19, b: -1.32, Ea: 740.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: HNO + O <=> NO + OH # Reaction 213 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: HNO + H <=> H2 + NO # Reaction 214 + rate-constant: {A: 9.0e+11, b: 0.72, Ea: 660.0} +- equation: HNO + OH <=> NO + H2O # Reaction 215 + rate-constant: {A: 1.3e+07, b: 1.9, Ea: -950.0} +- equation: HNO + O2 <=> HO2 + NO # Reaction 216 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.3e+04} +- equation: CN + O <=> CO + N # Reaction 217 + rate-constant: {A: 7.7e+13, b: 0.0, Ea: 0.0} +- equation: CN + OH <=> NCO + H # Reaction 218 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CN + H2O <=> HCN + OH # Reaction 219 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 7460.0} +- equation: CN + O2 <=> NCO + O # Reaction 220 + rate-constant: {A: 6.14e+12, b: 0.0, Ea: -440.0} +- equation: CN + H2 <=> HCN + H # Reaction 221 + rate-constant: {A: 2.95e+05, b: 2.45, Ea: 2240.0} +- equation: NCO + O <=> NO + CO # Reaction 222 + rate-constant: {A: 2.35e+13, b: 0.0, Ea: 0.0} +- equation: NCO + H <=> NH + CO # Reaction 223 + rate-constant: {A: 5.4e+13, b: 0.0, Ea: 0.0} +- equation: NCO + OH <=> NO + H + CO # Reaction 224 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: NCO + N <=> N2 + CO # Reaction 225 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: NCO + O2 <=> NO + CO2 # Reaction 226 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.0e+04} +- equation: NCO + M <=> N + CO + M # Reaction 227 + type: three-body + rate-constant: {A: 3.1e+14, b: 0.0, Ea: 5.405e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: NCO + NO <=> N2O + CO # Reaction 228 + rate-constant: {A: 1.9e+17, b: -1.52, Ea: 740.0} +- equation: NCO + NO <=> N2 + CO2 # Reaction 229 + rate-constant: {A: 3.8e+18, b: -2.0, Ea: 800.0} +- equation: HCN + M <=> H + CN + M # Reaction 230 + type: three-body + rate-constant: {A: 1.04e+29, b: -3.3, Ea: 1.266e+05} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: HCN + O <=> NCO + H # Reaction 231 + rate-constant: {A: 2.03e+04, b: 2.64, Ea: 4980.0} +- equation: HCN + O <=> NH + CO # Reaction 232 + rate-constant: {A: 5070.0, b: 2.64, Ea: 4980.0} +- equation: HCN + O <=> CN + OH # Reaction 233 + rate-constant: {A: 3.91e+09, b: 1.58, Ea: 2.66e+04} +- equation: HCN + OH <=> HOCN + H # Reaction 234 + rate-constant: {A: 1.1e+06, b: 2.03, Ea: 1.337e+04} +- equation: HCN + OH <=> HNCO + H # Reaction 235 + rate-constant: {A: 4400.0, b: 2.26, Ea: 6400.0} +- equation: HCN + OH <=> NH2 + CO # Reaction 236 + rate-constant: {A: 160.0, b: 2.56, Ea: 9000.0} +- equation: H + HCN (+M) <=> H2CN (+M) # Reaction 237 + type: falloff + low-P-rate-constant: {A: 1.4e+26, b: -3.4, Ea: 1900.0} + high-P-rate-constant: {A: 3.3e+13, b: 0.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H2CN + N <=> N2 + CH2 # Reaction 238 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 400.0} +- equation: C + N2 <=> CN + N # Reaction 239 + rate-constant: {A: 6.3e+13, b: 0.0, Ea: 4.602e+04} +- equation: CH + N2 <=> HCN + N # Reaction 240 + rate-constant: {A: 3.12e+09, b: 0.88, Ea: 2.013e+04} +- equation: CH + N2 (+M) <=> HCNN (+M) # Reaction 241 + type: falloff + low-P-rate-constant: {A: 1.3e+25, b: -3.16, Ea: 740.0} + high-P-rate-constant: {A: 3.1e+12, b: 0.15, Ea: 0.0} + Troe: {A: 0.667, T3: 235.0, T1: 2117.0, T2: 4536.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 1.0} +- equation: CH2 + N2 <=> HCN + NH # Reaction 242 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 7.4e+04} +- equation: CH2(S) + N2 <=> NH + HCN # Reaction 243 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6.5e+04} +- equation: C + NO <=> CN + O # Reaction 244 + rate-constant: {A: 1.9e+13, b: 0.0, Ea: 0.0} +- equation: C + NO <=> CO + N # Reaction 245 + rate-constant: {A: 2.9e+13, b: 0.0, Ea: 0.0} +- equation: CH + NO <=> HCN + O # Reaction 246 + rate-constant: {A: 4.1e+13, b: 0.0, Ea: 0.0} +- equation: CH + NO <=> H + NCO # Reaction 247 + rate-constant: {A: 1.62e+13, b: 0.0, Ea: 0.0} +- equation: CH + NO <=> N + HCO # Reaction 248 + rate-constant: {A: 2.46e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + NO <=> H + HNCO # Reaction 249 + rate-constant: {A: 3.1e+17, b: -1.38, Ea: 1270.0} +- equation: CH2 + NO <=> OH + HCN # Reaction 250 + rate-constant: {A: 2.9e+14, b: -0.69, Ea: 760.0} +- equation: CH2 + NO <=> H + HCNO # Reaction 251 + rate-constant: {A: 3.8e+13, b: -0.36, Ea: 580.0} +- equation: CH2(S) + NO <=> H + HNCO # Reaction 252 + rate-constant: {A: 3.1e+17, b: -1.38, Ea: 1270.0} +- equation: CH2(S) + NO <=> OH + HCN # Reaction 253 + rate-constant: {A: 2.9e+14, b: -0.69, Ea: 760.0} +- equation: CH2(S) + NO <=> H + HCNO # Reaction 254 + rate-constant: {A: 3.8e+13, b: -0.36, Ea: 580.0} +- equation: CH3 + NO <=> HCN + H2O # Reaction 255 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 2.88e+04} +- equation: CH3 + NO <=> H2CN + OH # Reaction 256 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 2.175e+04} +- equation: HCNN + O <=> CO + H + N2 # Reaction 257 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: HCNN + O <=> HCN + NO # Reaction 258 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: HCNN + O2 <=> O + HCO + N2 # Reaction 259 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: HCNN + OH <=> H + HCO + N2 # Reaction 260 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: HCNN + H <=> CH2 + N2 # Reaction 261 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HNCO + O <=> NH + CO2 # Reaction 262 + rate-constant: {A: 9.8e+07, b: 1.41, Ea: 8500.0} +- equation: HNCO + O <=> HNO + CO # Reaction 263 + rate-constant: {A: 1.5e+08, b: 1.57, Ea: 4.4e+04} +- equation: HNCO + O <=> NCO + OH # Reaction 264 + rate-constant: {A: 2.2e+06, b: 2.11, Ea: 1.14e+04} +- equation: HNCO + H <=> NH2 + CO # Reaction 265 + rate-constant: {A: 2.25e+07, b: 1.7, Ea: 3800.0} +- equation: HNCO + H <=> H2 + NCO # Reaction 266 + rate-constant: {A: 1.05e+05, b: 2.5, Ea: 1.33e+04} +- equation: HNCO + OH <=> NCO + H2O # Reaction 267 + rate-constant: {A: 3.3e+07, b: 1.5, Ea: 3600.0} +- equation: HNCO + OH <=> NH2 + CO2 # Reaction 268 + rate-constant: {A: 3.3e+06, b: 1.5, Ea: 3600.0} +- equation: HNCO + M <=> NH + CO + M # Reaction 269 + type: three-body + rate-constant: {A: 1.18e+16, b: 0.0, Ea: 8.472e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: HCNO + H <=> H + HNCO # Reaction 270 + rate-constant: {A: 2.1e+15, b: -0.69, Ea: 2850.0} +- equation: HCNO + H <=> OH + HCN # Reaction 271 + rate-constant: {A: 2.7e+11, b: 0.18, Ea: 2120.0} +- equation: HCNO + H <=> NH2 + CO # Reaction 272 + rate-constant: {A: 1.7e+14, b: -0.75, Ea: 2890.0} +- equation: HOCN + H <=> H + HNCO # Reaction 273 + rate-constant: {A: 2.0e+07, b: 2.0, Ea: 2000.0} +- equation: HCCO + NO <=> HCNO + CO # Reaction 274 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3 + N <=> H2CN + H # Reaction 275 + rate-constant: {A: 6.1e+14, b: -0.31, Ea: 290.0} +- equation: CH3 + N <=> HCN + H2 # Reaction 276 + rate-constant: {A: 3.7e+12, b: 0.15, Ea: -90.0} +- equation: NH3 + H <=> NH2 + H2 # Reaction 277 + rate-constant: {A: 5.4e+05, b: 2.4, Ea: 9915.0} +- equation: NH3 + OH <=> NH2 + H2O # Reaction 278 + rate-constant: {A: 5.0e+07, b: 1.6, Ea: 955.0} +- equation: NH3 + O <=> NH2 + OH # Reaction 279 + rate-constant: {A: 9.4e+06, b: 1.94, Ea: 6460.0} +- equation: NH + CO2 <=> HNO + CO # Reaction 280 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.435e+04} +- equation: CN + NO2 <=> NCO + NO # Reaction 281 + rate-constant: {A: 6.16e+15, b: -0.752, Ea: 345.0} +- equation: NCO + NO2 <=> N2O + CO2 # Reaction 282 + rate-constant: {A: 3.25e+12, b: 0.0, Ea: -705.0} +- equation: N + CO2 <=> NO + CO # Reaction 283 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.13e+04} +- equation: O + CH3 => H + H2 + CO # Reaction 284 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H4 <=> H + CH2CHO # Reaction 285 + rate-constant: {A: 6.7e+06, b: 1.83, Ea: 220.0} +- equation: O + C2H5 <=> H + CH3CHO # Reaction 286 + rate-constant: {A: 1.096e+14, b: 0.0, Ea: 0.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 287 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 1.733e+04} +- equation: OH + CH3 => H2 + CH2O # Reaction 288 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1755.0} +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 289 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.0} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.0} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: CH2 + O2 => 2 H + CO2 # Reaction 290 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + O2 <=> O + CH2O # Reaction 291 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + CH2 => 2 H + C2H2 # Reaction 292 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.0989e+04} +- equation: CH2(S) + H2O => H2 + CH2O # Reaction 293 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -935.0} +- equation: C2H3 + O2 <=> O + CH2CHO # Reaction 294 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.0} +- equation: C2H3 + O2 <=> HO2 + C2H2 # Reaction 295 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -384.0} +- equation: O + CH3CHO <=> OH + CH2CHO # Reaction 296 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} +- equation: O + CH3CHO => OH + CH3 + CO # Reaction 297 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} +- equation: O2 + CH3CHO => HO2 + CH3 + CO # Reaction 298 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} +- equation: H + CH3CHO <=> CH2CHO + H2 # Reaction 299 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} +- equation: H + CH3CHO => CH3 + H2 + CO # Reaction 300 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} +- equation: OH + CH3CHO => CH3 + H2O + CO # Reaction 301 + rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1113.0} +- equation: HO2 + CH3CHO => CH3 + H2O2 + CO # Reaction 302 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1923e+04} +- equation: CH3 + CH3CHO => CH3 + CH4 + CO # Reaction 303 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.0} +- equation: H + CH2CO (+M) <=> CH2CHO (+M) # Reaction 304 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3854.0} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1755.0} + Troe: {A: 0.465, T3: 201.0, T1: 1773.0, T2: 5333.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + CH2CHO => H + CH2 + CO2 # Reaction 305 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} +- equation: O2 + CH2CHO => OH + CO + CH2O # Reaction 306 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: O2 + CH2CHO => OH + 2 HCO # Reaction 307 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: H + CH2CHO <=> CH3 + HCO # Reaction 308 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2CHO <=> CH2CO + H2 # Reaction 309 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2CHO <=> H2O + CH2CO # Reaction 310 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2CHO <=> HCO + CH2OH # Reaction 311 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + C2H5 (+M) <=> C3H8 (+M) # Reaction 312 + type: falloff + low-P-rate-constant: {A: 2.71e+74, b: -16.82, Ea: 1.3065e+04} + high-P-rate-constant: {A: 9.43e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.1527, T3: 291.0, T1: 2742.0, T2: 7748.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + C3H8 <=> OH + C3H7 # Reaction 313 + rate-constant: {A: 1.93e+05, b: 2.68, Ea: 3716.0} +- equation: H + C3H8 <=> C3H7 + H2 # Reaction 314 + rate-constant: {A: 1.32e+06, b: 2.54, Ea: 6756.0} +- equation: OH + C3H8 <=> C3H7 + H2O # Reaction 315 + rate-constant: {A: 3.16e+07, b: 1.8, Ea: 934.0} +- equation: C3H7 + H2O2 <=> HO2 + C3H8 # Reaction 316 + rate-constant: {A: 378.0, b: 2.72, Ea: 1500.0} +- equation: CH3 + C3H8 <=> C3H7 + CH4 # Reaction 317 + rate-constant: {A: 0.903, b: 3.65, Ea: 7154.0} +- equation: CH3 + C2H4 (+M) <=> C3H7 (+M) # Reaction 318 + type: falloff + low-P-rate-constant: {A: 3.0e+63, b: -14.6, Ea: 1.817e+04} + high-P-rate-constant: {A: 2.55e+06, b: 1.6, Ea: 5700.0} + Troe: {A: 0.1894, T3: 277.0, T1: 8748.0, T2: 7891.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + C3H7 <=> C2H5 + CH2O # Reaction 319 + rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} +- equation: H + C3H7 (+M) <=> C3H8 (+M) # Reaction 320 + type: falloff + low-P-rate-constant: {A: 4.42e+61, b: -13.545, Ea: 1.1357e+04} + high-P-rate-constant: {A: 3.613e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.315, T3: 369.0, T1: 3285.0, T2: 6667.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C3H7 <=> CH3 + C2H5 # Reaction 321 + rate-constant: {A: 4.06e+06, b: 2.19, Ea: 890.0} +- equation: OH + C3H7 <=> C2H5 + CH2OH # Reaction 322 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + C3H7 <=> O2 + C3H8 # Reaction 323 + rate-constant: {A: 2.55e+10, b: 0.255, Ea: -943.0} +- equation: HO2 + C3H7 => OH + C2H5 + CH2O # Reaction 324 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + C3H7 <=> 2 C2H5 # Reaction 325 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} diff --git a/data/gri30_highT.yaml b/data/gri30_highT.yaml new file mode 100644 index 0000000000..5195c9cee9 --- /dev/null +++ b/data/gri30_highT.yaml @@ -0,0 +1,1746 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:05 -0500 +input-files: [gri30_highT.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gri30 + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, + HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, + CH3CHO] + kinetics: gas + reactions: all + state: + T: 300.0 + P: 1.01325e+05 +- name: gri30_mix + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, + HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, + CH3CHO] + kinetics: gas + reactions: all + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 +- name: gri30_multi + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, + HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, + CH3CHO] + kinetics: gas + reactions: all + transport: multicomponent + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [2.93286579, 8.26607967e-04, -1.46402335e-07, 1.54100359e-11, -6.88804432e-16, + -813.065597, -1.02432887] + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: TPIS78 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.54736599e+04, -0.446682853] + - [2.50000286, -5.65334214e-09, 3.63251723e-12, -9.1994972e-16, 7.95260746e-20, + 2.54736589e+04, -0.446698494] + transport: + model: gas + geometry: atom + diameter: 2.05 + well-depth: 145.0 + note: L 7/88 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16, + 2.9226012e+04, 4.92229457] + transport: + model: gas + geometry: atom + diameter: 2.75 + well-depth: 80.0 + note: L 1/90 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78245636, -2.99673415e-03, 9.847302e-06, -9.68129508e-09, 3.24372836e-12, + -1063.94356, 3.65767573] + - [3.66096083, 6.56365523e-04, -1.41149485e-07, 2.05797658e-11, -1.29913248e-15, + -1215.97725, 3.41536184] + transport: + model: gas + geometry: linear + diameter: 3.458 + well-depth: 107.4 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: TPIS89 +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [2.83864607, 1.10725586e-03, -2.93914978e-07, 4.20524247e-11, -2.42169092e-15, + 3943.95852, 5.84452662] + transport: + model: gas + geometry: linear + diameter: 2.75 + well-depth: 80.0 + note: RUS 78 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [2.67703787, 2.97318329e-03, -7.7376969e-07, 9.44336689e-11, -4.26900959e-15, + -2.98858938e+04, 6.88255571] + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + rotational-relaxation: 4.0 + note: L 8/89 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.17228728, 1.88117647e-03, -3.46277408e-07, 1.94657853e-11, 1.76254294e-16, + 61.8102964, 2.95767746] + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 1.0 + note: L 5/89 +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77542989e+04, 3.43505074] + - [4.57333537, 4.0498407e-03, -1.29479479e-06, 1.9728171e-10, -1.13402846e-14, + -1.80548121e+04, 0.704278488] + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 3.8 + note: L 7/88 +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.60558298, -1.95934335e-04, 1.06737219e-07, -1.6423939e-11, 8.18705752e-16, + 8.54129443e+04, 4.19238681] + transport: + model: gas + geometry: atom + diameter: 3.298 + well-depth: 71.4 + note: L11/88 +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.52090627, 1.76537235e-03, -4.61475705e-07, 5.92885472e-11, -3.34731962e-15, + 7.11314363e+04, 7.40532163] + transport: + model: gas + geometry: linear + diameter: 2.75 + well-depth: 80.0 + note: TPIS79 +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.74484879, 1.17960823e-03, 1.94502264e-06, -2.52932506e-09, 1.12447631e-12, + 4.55799523e+04, 1.62850125] + - [2.77723166, 3.83663476e-03, -1.3485322e-06, 2.11641255e-10, -1.23445662e-14, + 4.58590304e+04, 6.67286429] + transport: + model: gas + geometry: linear + diameter: 3.8 + well-depth: 144.0 + note: L S/93 +- name: CH2(S) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.19331325, -2.33105184e-03, 8.15676451e-06, -6.62985981e-09, 1.93233199e-12, + 5.03662246e+04, -0.74673431] + - [3.13501686, 2.89593926e-03, -8.1666809e-07, 1.13572697e-10, -6.36262835e-15, + 5.05040504e+04, 4.06030621] + transport: + model: gas + geometry: linear + diameter: 3.8 + well-depth: 144.0 + note: L S/93 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.96866033, 5.80717546e-03, -1.97778534e-06, 3.07278752e-10, -1.78853897e-14, + 1.65388869e+04, 4.77944503] + transport: + model: gas + geometry: linear + diameter: 3.8 + well-depth: 144.0 + note: L11/89 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [1.63552643, 0.0100842795, -3.36916254e-06, 5.34958667e-10, -3.15518833e-14, + -1.00056455e+04, 9.99313326] + transport: + model: gas + geometry: nonlinear + diameter: 3.746 + well-depth: 141.4 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: L 8/88 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [3.04848583, 1.35172818e-03, -4.85794075e-07, 7.88536486e-11, -4.69807489e-15, + -1.42661171e+04, 6.0170979] + transport: + model: gas + geometry: linear + diameter: 3.65 + well-depth: 98.1 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: TPIS79 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [4.63659493, 2.74131991e-03, -9.95828531e-07, 1.60373011e-10, -9.16103468e-15, + -4.90249341e+04, -1.93534855] + transport: + model: gas + geometry: linear + diameter: 3.763 + well-depth: 244.0 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: L 7/88 +- name: HCO + composition: {H: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [3.64896209, 3.08090819e-03, -1.12429876e-06, 1.86308085e-10, -1.13951828e-14, + 3712.09048, 5.06147406] + transport: + model: gas + geometry: nonlinear + diameter: 3.59 + well-depth: 498.0 + note: L12/89 +- name: CH2O + composition: {H: 2, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [3.16952654, 6.19320583e-03, -2.25056377e-06, 3.6597568e-10, -2.2014947e-14, + -1.44784444e+04, 6.04209449] + transport: + model: gas + geometry: nonlinear + diameter: 3.59 + well-depth: 498.0 + rotational-relaxation: 2.0 + note: L 8/88 +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.86388918, 5.59672304e-03, 5.93271791e-06, -1.04532012e-08, 4.36967278e-12, + -2505.01367, 5.47302243] + - [4.67625639, 6.56406014e-03, -2.26525471e-06, 3.55602481e-10, -2.0862619e-14, + -2892.48574, 0.487737005] + transport: + model: gas + geometry: nonlinear + diameter: 3.69 + well-depth: 417.0 + dipole: 1.7 + rotational-relaxation: 2.0 + note: GUNL93 +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.26524894, 3.30300117e-03, 1.70493964e-05, -2.27104476e-08, 8.8075652e-12, + 333.281488, 7.4256804] + - [4.26676538, 7.8538011e-03, -2.83739943e-06, 4.59039659e-10, -2.74426084e-14, + -340.073227, 0.385637447] + transport: + model: gas + geometry: nonlinear + diameter: 3.69 + well-depth: 417.0 + dipole: 1.7 + rotational-relaxation: 2.0 + note: '121686' +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.71539582, -0.0152309129, 6.52441155e-05, -7.10806889e-08, 2.61352698e-11, + -2.56427656e+04, -1.50409823] + - [3.60134486, 0.0102430954, -3.59985517e-06, 5.72505986e-10, -3.3911764e-14, + -2.5997191e+04, 4.70512253] + transport: + model: gas + geometry: nonlinear + diameter: 3.626 + well-depth: 481.8 + rotational-relaxation: 1.0 + note: L 8/88 +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11, + 6.68393932e+04, 6.22296438] + - [3.36118395, 4.38989724e-03, -1.62772218e-06, 2.60556663e-10, -1.52939305e-14, + 6.70492214e+04, 5.57127542] + transport: + model: gas + geometry: linear + diameter: 4.1 + well-depth: 209.0 + rotational-relaxation: 2.5 + note: L 1/91 +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.65878504, 4.88396547e-03, -1.60828775e-06, 2.46974226e-10, -1.3860568e-14, + 2.57594044e+04, -3.99834772] + transport: + model: gas + geometry: linear + diameter: 4.1 + well-depth: 209.0 + rotational-relaxation: 2.5 + note: L 1/91 +- name: C2H3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [4.35105055, 7.49330091e-03, -2.64314586e-06, 4.21285906e-10, -2.49896119e-14, + 3.41546181e+04, 0.571676529] + transport: + model: gas + geometry: nonlinear + diameter: 4.1 + well-depth: 209.0 + rotational-relaxation: 1.0 + note: L 2/92 +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, + 5089.77593, 4.09733096] + - [3.99182761, 0.010483391, -3.71721385e-06, 5.94628514e-10, -3.53630526e-14, + 4268.65819, -0.269052151] + transport: + model: gas + geometry: nonlinear + diameter: 3.971 + well-depth: 280.8 + rotational-relaxation: 1.5 + note: L 1/91 +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, + 1.28416265e+04, 4.70720924] + - [4.28800535, 0.0124337374, -4.41383829e-06, 7.06526943e-10, -4.20341856e-14, + 1.205642e+04, 0.845299623] + transport: + model: gas + geometry: nonlinear + diameter: 4.302 + well-depth: 252.3 + rotational-relaxation: 1.5 + note: L12/92 +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, + -1.15222055e+04, 2.66682316] + - [4.04666674, 0.0153538766, -5.47039321e-06, 8.77826228e-10, -5.23167305e-14, + -1.24473512e+04, -0.968683607] + transport: + model: gas + geometry: nonlinear + diameter: 4.302 + well-depth: 252.3 + rotational-relaxation: 1.5 + note: L 8/88 +- name: HCCO + composition: {H: 1, C: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 6000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + transport: + model: gas + geometry: nonlinear + diameter: 2.5 + well-depth: 150.0 + rotational-relaxation: 1.0 + note: SRIC91 +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - 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geometry: atom + diameter: 3.298 + well-depth: 71.4 + note: L 6/88 +- name: NH + composition: {N: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.4929085, 3.1179198e-04, -1.4890484e-06, 2.4816442e-09, -1.0356967e-12, + 4.1880629e+04, 1.8483278] + - [2.7836928, 1.329843e-03, -4.2478047e-07, 7.8348501e-11, -5.504447e-15, + 4.2120848e+04, 5.7407799] + transport: + model: gas + geometry: linear + diameter: 2.65 + well-depth: 80.0 + rotational-relaxation: 4.0 + note: And94 +- name: NH2 + composition: {N: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.2040029, -2.1061385e-03, 7.1068348e-06, -5.6115197e-09, 1.6440717e-12, + 2.188591e+04, -0.14184248] + - [2.8347421, 3.2073082e-03, -9.3390804e-07, 1.3702953e-10, -7.9206144e-15, + 2.2171957e+04, 6.5204163] + transport: + model: gas + geometry: nonlinear + diameter: 2.65 + well-depth: 80.0 + polarizability: 2.26 + rotational-relaxation: 4.0 + note: And89 +- name: NH3 + composition: {N: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.2860274, -4.660523e-03, 2.1718513e-05, -2.2808887e-08, 8.2638046e-12, + -6741.7285, -0.62537277] + - [2.6344521, 5.666256e-03, -1.7278676e-06, 2.3867161e-10, -1.2578786e-14, + -6544.6958, 6.5662928] + transport: + model: gas + geometry: nonlinear + diameter: 2.92 + well-depth: 481.0 + dipole: 1.47 + rotational-relaxation: 10.0 + note: J 6/77 +- name: NNH + composition: {N: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.3446927, -4.8497072e-03, 2.0059459e-05, -2.1726464e-08, 7.9469539e-12, + 2.8791973e+04, 2.977941] + - [3.7667544, 2.8915082e-03, -1.041662e-06, 1.6842594e-10, -1.0091896e-14, + 2.8650697e+04, 4.4705067] + transport: + model: gas + geometry: nonlinear + diameter: 3.798 + well-depth: 71.4 + rotational-relaxation: 1.0 + note: T07/93 +- name: NO + composition: {N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.2184763, -4.638976e-03, 1.1041022e-05, -9.3361354e-09, 2.803577e-12, + 9844.623, 2.2808464] + - [3.2606056, 1.1911043e-03, -4.2917048e-07, 6.9457669e-11, -4.0336099e-15, + 9920.9746, 6.3693027] + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: RUS 78 +- name: NO2 + composition: {N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.9440312, -1.585429e-03, 1.6657812e-05, -2.0475426e-08, 7.8350564e-12, + 2896.6179, 6.3119917] + - [4.8847542, 2.1723956e-03, -8.2806906e-07, 1.574751e-10, -1.0510895e-14, + 2316.4983, -0.11741695] + transport: + model: gas + geometry: nonlinear + diameter: 3.5 + well-depth: 200.0 + rotational-relaxation: 1.0 + note: L 7/88 +- name: N2O + composition: {N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.2571502, 0.011304728, -1.3671319e-05, 9.6819806e-09, -2.9307182e-12, + 8741.7744, 10.757992] + - [4.8230729, 2.6270251e-03, -9.5850874e-07, 1.6000712e-10, -9.7752303e-15, + 8073.4048, -2.2017207] + transport: + model: gas + geometry: linear + diameter: 3.828 + well-depth: 232.4 + rotational-relaxation: 1.0 + note: L 7/88 +- name: HNO + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.5334916, -5.6696171e-03, 1.8473207e-05, -1.7137094e-08, 5.5454573e-12, + 1.1548297e+04, 1.7498417] + - [2.9792509, 3.4944059e-03, -7.8549778e-07, 5.7479594e-11, -1.9335916e-16, + 1.1750582e+04, 8.6063728] + transport: + model: gas + geometry: nonlinear + diameter: 3.492 + well-depth: 116.7 + rotational-relaxation: 1.0 + note: And93 +- name: CN + composition: {C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.6129351, -9.5551327e-04, 2.1442977e-06, -3.1516323e-10, -4.6430356e-13, + 5.170834e+04, 3.9804995] + - [3.7459805, 4.3450775e-05, 2.9705984e-07, -6.8651806e-11, 4.4134173e-15, + 5.1536188e+04, 2.7867601] + transport: + model: gas + geometry: linear + diameter: 3.856 + well-depth: 75.0 + rotational-relaxation: 1.0 + note: HBH92 +- name: HCN + composition: {H: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.2589886, 0.01005117, -1.3351763e-05, 1.0092349e-08, -3.0089028e-12, + 1.4712633e+04, 8.9164419] + - [3.8022392, 3.1464228e-03, -1.0632185e-06, 1.6619757e-10, -9.799757e-15, + 1.4407292e+04, 1.5754601] + transport: + model: gas + geometry: linear + diameter: 3.63 + well-depth: 569.0 + rotational-relaxation: 1.0 + note: GRI/98 +- name: H2CN + composition: {H: 2, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 6000.0] + data: + - [2.851661, 5.6952331e-03, 1.07114e-06, -1.622612e-09, -2.3511081e-13, + 2.863782e+04, 8.9927511] + - [5.209703, 2.9692911e-03, -2.8555891e-07, -1.63555e-10, 3.0432589e-14, + 2.7677109e+04, -4.444478] + transport: + model: gas + geometry: linear + diameter: 3.63 + well-depth: 569.0 + rotational-relaxation: 1.0 + note: '41687' +- name: HCNN + composition: {C: 1, N: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5243194, 0.015960619, -1.8816354e-05, 1.212554e-08, -3.2357378e-12, + 5.4261984e+04, 11.67587] + - [5.8946362, 3.9895959e-03, -1.598238e-06, 2.9249395e-10, -2.0094686e-14, + 5.3452941e+04, -5.1030502] + transport: + model: gas + geometry: nonlinear + diameter: 2.5 + well-depth: 150.0 + rotational-relaxation: 1.0 + note: SRI/94 +- name: HCNO + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1382.0, 5000.0] + data: + - [2.64727989, 0.0127505342, -1.04794236e-05, 4.41432836e-09, -7.57521466e-13, + 1.92990252e+04, 10.7332972] + - [6.59860456, 3.02778626e-03, -1.07704346e-06, 1.71666528e-10, -1.01439391e-14, + 1.79661339e+04, -10.3306599] + transport: + model: gas + geometry: nonlinear + diameter: 3.828 + well-depth: 232.4 + rotational-relaxation: 1.0 + note: BDEA94 +- name: HOCN + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1368.0, 5000.0] + data: + - [3.78604952, 6.88667922e-03, -3.21487864e-06, 5.17195767e-10, 1.19360788e-14, + -2826.984, 5.63292162] + - [5.89784885, 3.16789393e-03, -1.11801064e-06, 1.77243144e-10, -1.04339177e-14, + -3706.53331, -6.18167825] + transport: + model: gas + geometry: nonlinear + diameter: 3.828 + well-depth: 232.4 + rotational-relaxation: 1.0 + note: BDEA94 +- name: HNCO + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1478.0, 5000.0] + data: + - [3.63096317, 7.30282357e-03, -2.28050003e-06, -6.61271298e-10, 3.62235752e-13, + -1.55873636e+04, 6.19457727] + - [6.22395134, 3.17864004e-03, -1.09378755e-06, 1.70735163e-10, -9.95021955e-15, + -1.66599344e+04, -8.38224741] + transport: + model: gas + geometry: nonlinear + diameter: 3.828 + well-depth: 232.4 + rotational-relaxation: 1.0 + note: BDEA94 +- name: NCO + composition: {N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.8269308, 8.8051688e-03, -8.3866134e-06, 4.8016964e-09, -1.3313595e-12, + 1.4682477e+04, 9.5504646] + - [5.1521845, 2.3051761e-03, -8.8033153e-07, 1.4789098e-10, -9.0977996e-15, + 1.4004123e+04, -2.544266] + transport: + model: gas + geometry: linear + diameter: 3.828 + well-depth: 232.4 + rotational-relaxation: 1.0 + note: EA 93 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: '121286' +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + transport: + model: gas + geometry: atom + diameter: 3.33 + well-depth: 136.5 + note: '120186' +- name: C3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0515518, 0.02599198, 2.380054e-06, -1.9609569e-08, 9.373247e-12, + 1.0631863e+04, 21.122559] + - [7.7026987, 0.016044203, -5.283322e-06, 7.629859e-10, -3.9392284e-14, + 8298.4336, -15.48018] + transport: + model: gas + geometry: nonlinear + diameter: 4.982 + well-depth: 266.8 + rotational-relaxation: 1.0 + note: L 9/84 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.93355381, 0.026424579, 6.1059727e-06, -2.1977499e-08, 9.5149253e-12, + -1.395852e+04, 19.201691] + - [7.5341368, 0.018872239, -6.2718491e-06, 9.1475649e-10, -4.7838069e-14, + -1.6467516e+04, -17.892349] + transport: + model: gas + geometry: nonlinear + diameter: 4.982 + well-depth: 266.8 + rotational-relaxation: 1.0 + note: L 4/85 +- name: CH2CHO + composition: {O: 1, H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.409062, 0.010738574, 1.891492e-06, -7.158583e-09, 2.867385e-12, + 1521.4766, 9.55829] + - [5.97567, 8.130591e-03, -2.743624e-06, 4.070304e-10, -2.176017e-14, + 490.3218, -5.045251] + transport: + model: gas + geometry: nonlinear + diameter: 3.97 + well-depth: 436.0 + rotational-relaxation: 2.0 + note: SAND86 +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + transport: + model: gas + geometry: nonlinear + diameter: 3.97 + well-depth: 436.0 + rotational-relaxation: 2.0 + note: L 8/88 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1, Ea: 0} + efficiencies: {AR: 0.83, C2H6: 3, CH4: 2, CO: 1.75, CO2: 3.6, H2: 2.4, + H2O: 15.4} +- equation: O + H + M <=> OH + M # Reaction 2 + type: three-body + rate-constant: {A: 5.0e+17, b: -1, Ea: 0} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: O + H2 <=> H + OH # Reaction 3 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260} +- equation: O + HO2 <=> OH + O2 # Reaction 4 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: O + H2O2 <=> OH + HO2 # Reaction 5 + rate-constant: {A: 9.63e+06, b: 2, Ea: 4000} +- equation: O + CH <=> H + CO # Reaction 6 + rate-constant: {A: 5.7e+13, b: 0, Ea: 0} +- equation: O + CH2 <=> H + HCO # Reaction 7 + rate-constant: {A: 8.0e+13, b: 0, Ea: 0} +- equation: O + CH2(S) <=> H2 + CO # Reaction 8 + rate-constant: {A: 1.5e+13, b: 0, Ea: 0} +- equation: O + CH2(S) <=> H + HCO # Reaction 9 + rate-constant: {A: 1.5e+13, b: 0, Ea: 0} +- equation: O + CH3 <=> H + CH2O # Reaction 10 + rate-constant: {A: 5.06e+13, b: 0, Ea: 0} +- equation: O + CH4 <=> OH + CH3 # Reaction 11 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600} +- equation: O + CO (+ M) <=> CO2 (+ M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0, Ea: 3000} + high-P-rate-constant: {A: 1.8e+10, b: 0, Ea: 2385} + efficiencies: {AR: 0.5, C2H6: 3, CH4: 2, CO: 1.5, CO2: 3.5, H2: 2, H2O: 6, + O2: 6} +- equation: O + HCO <=> OH + CO # Reaction 13 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: O + HCO <=> H + CO2 # Reaction 14 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: O + CH2O <=> OH + HCO # Reaction 15 + rate-constant: {A: 3.9e+13, b: 0, Ea: 3540} +- equation: O + CH2OH <=> OH + CH2O # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0, Ea: 0} +- equation: O + CH3O <=> OH + CH2O # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0, Ea: 0} +- equation: O + CH3OH <=> OH + CH2OH # Reaction 18 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3100} +- equation: O + CH3OH <=> OH + CH3O # Reaction 19 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000} +- equation: O + C2H <=> CH + CO # Reaction 20 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: O + C2H2 <=> H + HCCO # Reaction 21 + rate-constant: {A: 1.35e+07, b: 2, Ea: 1900} +- equation: O + C2H2 <=> OH + C2H # Reaction 22 + rate-constant: {A: 4.6e+19, b: -1.41, Ea: 28950} +- equation: O + C2H2 <=> CO + CH2 # Reaction 23 + rate-constant: {A: 6.94e+06, b: 2, Ea: 1900} +- equation: O + C2H3 <=> H + CH2CO # Reaction 24 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: O + C2H4 <=> CH3 + HCO # Reaction 25 + rate-constant: {A: 1.25e+07, b: 1.83, Ea: 220} +- equation: O + C2H5 <=> CH3 + CH2O # Reaction 26 + rate-constant: {A: 2.24e+13, b: 0, Ea: 0} +- equation: O + C2H6 <=> OH + C2H5 # Reaction 27 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690} +- equation: O + HCCO <=> H + 2 CO # Reaction 28 + rate-constant: {A: 1.0e+14, b: 0, Ea: 0} +- equation: O + CH2CO <=> OH + HCCO # Reaction 29 + rate-constant: {A: 1.0e+13, b: 0, Ea: 8000} +- equation: O + CH2CO <=> CH2 + CO2 # Reaction 30 + rate-constant: {A: 1.75e+12, b: 0, Ea: 1350} +- equation: O2 + CO <=> O + CO2 # Reaction 31 + rate-constant: {A: 2.5e+12, b: 0, Ea: 47800} +- equation: O2 + CH2O <=> HO2 + HCO # Reaction 32 + rate-constant: {A: 1.0e+14, b: 0, Ea: 40000} +- equation: H + O2 + M <=> HO2 + M # Reaction 33 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0} + efficiencies: {AR: 0, C2H6: 1.5, CO: 0.75, CO2: 1.5, H2O: 0, N2: 0, O2: 0} +- equation: H + 2 O2 <=> HO2 + O2 # Reaction 34 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0} +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 35 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0} +- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 36 + rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0} +- equation: H + O2 + AR <=> HO2 + AR # Reaction 37 + rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0} +- equation: H + O2 <=> O + OH # Reaction 38 + rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 17041} +- equation: 2 H + M <=> H2 + M # Reaction 39 + type: three-body + rate-constant: {A: 1.0e+18, b: -1, Ea: 0} + efficiencies: {AR: 0.63, C2H6: 3, CH4: 2, CO2: 0, H2: 0, H2O: 0} +- equation: 2 H + H2 <=> 2 H2 # Reaction 40 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0} +- equation: 2 H + H2O <=> H2 + H2O # Reaction 41 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0} +- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 42 + rate-constant: {A: 5.5e+20, b: -2, Ea: 0} +- equation: H + OH + M <=> H2O + M # Reaction 43 + type: three-body + rate-constant: {A: 2.2e+22, b: -2, Ea: 0} + efficiencies: {AR: 0.38, C2H6: 3, CH4: 2, H2: 0.73, H2O: 3.65} +- equation: H + HO2 <=> O + H2O # Reaction 44 + rate-constant: {A: 3.97e+12, b: 0, Ea: 671} +- equation: H + HO2 <=> O2 + H2 # Reaction 45 + rate-constant: {A: 4.48e+13, b: 0, Ea: 1068} +- equation: H + HO2 <=> 2 OH # Reaction 46 + rate-constant: {A: 8.4e+13, b: 0, Ea: 635} +- equation: H + H2O2 <=> HO2 + H2 # Reaction 47 + rate-constant: {A: 1.21e+07, b: 2, Ea: 5200} +- equation: H + H2O2 <=> OH + H2O # Reaction 48 + rate-constant: {A: 1.0e+13, b: 0, Ea: 3600} +- equation: H + CH <=> C + H2 # Reaction 49 + rate-constant: {A: 1.65e+14, b: 0, Ea: 0} +- equation: H + CH2 (+ M) <=> CH3 (+ M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600} + high-P-rate-constant: {A: 6.0e+14, b: 0, Ea: 0} + Troe: {A: 0.562, T3: 91, T1: 5836, T2: 8552} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + CH2(S) <=> CH + H2 # Reaction 51 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: H + CH3 (+ M) <=> CH4 (+ M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2440} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 536} + Troe: {A: 0.783, T3: 74, T1: 2941, T2: 6964} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 3, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + CH4 <=> CH3 + H2 # Reaction 53 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 10840} +- equation: H + HCO (+ M) <=> CH2O (+ M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260} + Troe: {A: 0.7824, T3: 271, T1: 2755, T2: 6570} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + HCO <=> H2 + CO # Reaction 55 + rate-constant: {A: 7.34e+13, b: 0, Ea: 0} +- equation: H + CH2O (+ M) <=> CH2OH (+ M) # Reaction 56 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6530} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3600} + Troe: {A: 0.7187, T3: 103, T1: 1291, T2: 4160} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + CH2O (+ M) <=> CH3O (+ M) # Reaction 57 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600} + Troe: {A: 0.758, T3: 94, T1: 1555, T2: 4200} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + CH2O <=> HCO + H2 # Reaction 58 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2742} +- equation: H + CH2OH (+ M) <=> CH3OH (+ M) # Reaction 59 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5080} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 86} + Troe: {A: 0.6, T3: 100, T1: 90000, T2: 10000} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + CH2OH <=> H2 + CH2O # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: H + CH2OH <=> OH + CH3 # Reaction 61 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284} +- equation: H + CH2OH <=> CH2(S) + H2O # Reaction 62 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 610} +- equation: H + CH3O (+ M) <=> CH3OH (+ M) # Reaction 63 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 14080} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 50} + Troe: {A: 0.7, T3: 100, T1: 90000, T2: 10000} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + CH3O <=> H + CH2OH # Reaction 64 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924} +- equation: H + CH3O <=> H2 + CH2O # Reaction 65 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: H + CH3O <=> OH + CH3 # Reaction 66 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -110} +- equation: H + CH3O <=> CH2(S) + H2O # Reaction 67 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070} +- equation: H + CH3OH <=> CH2OH + H2 # Reaction 68 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870} +- equation: H + CH3OH <=> CH3O + H2 # Reaction 69 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870} +- equation: H + C2H (+ M) <=> C2H2 (+ M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900} + high-P-rate-constant: {A: 1.0e+17, b: -1, Ea: 0} + Troe: {A: 0.6464, T3: 132, T1: 1315, T2: 5566} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + C2H2 (+ M) <=> C2H3 (+ M) # Reaction 71 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7220} + high-P-rate-constant: {A: 5.6e+12, b: 0, Ea: 2400} + Troe: {A: 0.7507, T3: 98.5, T1: 1302, T2: 4167} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + C2H3 (+ M) <=> C2H4 (+ M) # Reaction 72 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280} + Troe: {A: 0.782, T3: 207.5, T1: 2663, T2: 6095} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + C2H3 <=> H2 + C2H2 # Reaction 73 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: H + C2H4 (+ M) <=> C2H5 (+ M) # Reaction 74 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6970} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1820} + Troe: {A: 0.9753, T3: 210, T1: 984, T2: 4374} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + C2H4 <=> C2H3 + H2 # Reaction 75 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 12240} +- equation: H + C2H5 (+ M) <=> C2H6 (+ M) # Reaction 76 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580} + Troe: {A: 0.8422, T3: 125, T1: 2219, T2: 6882} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + C2H5 <=> H2 + C2H4 # Reaction 77 + rate-constant: {A: 2.0e+12, b: 0, Ea: 0} +- equation: H + C2H6 <=> C2H5 + H2 # Reaction 78 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530} +- equation: H + HCCO <=> CH2(S) + CO # Reaction 79 + rate-constant: {A: 1.0e+14, b: 0, Ea: 0} +- equation: H + CH2CO <=> HCCO + H2 # Reaction 80 + rate-constant: {A: 5.0e+13, b: 0, Ea: 8000} +- equation: H + CH2CO <=> CH3 + CO # Reaction 81 + rate-constant: {A: 1.13e+13, b: 0, Ea: 3428} +- equation: H + HCCOH <=> H + CH2CO # Reaction 82 + rate-constant: {A: 1.0e+13, b: 0, Ea: 0} +- equation: H2 + CO (+ M) <=> CH2O (+ M) # Reaction 83 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84350} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79600} + Troe: {A: 0.932, T3: 197, T1: 1540, T2: 10300} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: OH + H2 <=> H + H2O # Reaction 84 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430} +- equation: 2 OH (+ M) <=> H2O2 (+ M) # Reaction 85 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0} + Troe: {A: 0.7346, T3: 94, T1: 1756, T2: 5182} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: 2 OH <=> O + H2O # Reaction 86 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110} +- equation: OH + HO2 <=> O2 + H2O # Reaction 87 + rate-constant: {A: 1.45e+13, b: 0, Ea: -500} + duplicate: true +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 88 + rate-constant: {A: 2.0e+12, b: 0, Ea: 427} + duplicate: true +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 89 + rate-constant: {A: 1.7e+18, b: 0, Ea: 29410} + duplicate: true +- equation: OH + C <=> H + CO # Reaction 90 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: OH + CH <=> H + HCO # Reaction 91 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: OH + CH2 <=> H + CH2O # Reaction 92 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: OH + CH2 <=> CH + H2O # Reaction 93 + rate-constant: {A: 1.13e+07, b: 2, Ea: 3000} +- equation: OH + CH2(S) <=> H + CH2O # Reaction 94 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: OH + CH3 (+ M) <=> CH3OH (+ M) # Reaction 95 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1330} + Troe: {A: 0.412, T3: 195, T1: 5900, T2: 6394} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: OH + CH3 <=> CH2 + H2O # Reaction 96 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420} +- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 97 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417} +- equation: OH + CH4 <=> CH3 + H2O # Reaction 98 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120} +- equation: OH + CO <=> H + CO2 # Reaction 99 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70} +- equation: OH + HCO <=> H2O + CO # Reaction 100 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: OH + CH2O <=> HCO + H2O # Reaction 101 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447} +- equation: OH + CH2OH <=> H2O + CH2O # Reaction 102 + rate-constant: {A: 5.0e+12, b: 0, Ea: 0} +- equation: OH + CH3O <=> H2O + CH2O # Reaction 103 + rate-constant: {A: 5.0e+12, b: 0, Ea: 0} +- equation: OH + CH3OH <=> CH2OH + H2O # Reaction 104 + rate-constant: {A: 1.44e+06, b: 2, Ea: -840} +- equation: OH + CH3OH <=> CH3O + H2O # Reaction 105 + rate-constant: {A: 6.3e+06, b: 2, Ea: 1500} +- equation: OH + C2H <=> H + HCCO # Reaction 106 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: OH + C2H2 <=> H + CH2CO # Reaction 107 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1000} +- equation: OH + C2H2 <=> H + HCCOH # Reaction 108 + rate-constant: {A: 5.04e+05, b: 2.3, Ea: 13500} +- equation: OH + C2H2 <=> C2H + H2O # Reaction 109 + rate-constant: {A: 3.37e+07, b: 2, Ea: 14000} +- equation: OH + C2H2 <=> CH3 + CO # Reaction 110 + rate-constant: {A: 4.83e-04, b: 4, Ea: -2000} +- equation: OH + C2H3 <=> H2O + C2H2 # Reaction 111 + rate-constant: {A: 5.0e+12, b: 0, Ea: 0} +- equation: OH + C2H4 <=> C2H3 + H2O # Reaction 112 + rate-constant: {A: 3.6e+06, b: 2, Ea: 2500} +- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 113 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870} +- equation: OH + CH2CO <=> HCCO + H2O # Reaction 114 + rate-constant: {A: 7.5e+12, b: 0, Ea: 2000} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 115 + rate-constant: {A: 1.3e+11, b: 0, Ea: -1630} + duplicate: true +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 116 + rate-constant: {A: 4.2e+14, b: 0, Ea: 12000} + duplicate: true +- equation: HO2 + CH2 <=> OH + CH2O # Reaction 117 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 118 + rate-constant: {A: 1.0e+12, b: 0, Ea: 0} +- equation: HO2 + CH3 <=> OH + CH3O # Reaction 119 + rate-constant: {A: 3.78e+13, b: 0, Ea: 0} +- equation: HO2 + CO <=> OH + CO2 # Reaction 120 + rate-constant: {A: 1.5e+14, b: 0, Ea: 23600} +- equation: HO2 + CH2O <=> HCO + H2O2 # Reaction 121 + rate-constant: {A: 5.6e+06, b: 2, Ea: 12000} +- equation: C + O2 <=> O + CO # Reaction 122 + rate-constant: {A: 5.8e+13, b: 0, Ea: 576} +- equation: C + CH2 <=> H + C2H # Reaction 123 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: C + CH3 <=> H + C2H2 # Reaction 124 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: CH + O2 <=> O + HCO # Reaction 125 + rate-constant: {A: 6.71e+13, b: 0, Ea: 0} +- equation: CH + H2 <=> H + CH2 # Reaction 126 + rate-constant: {A: 1.08e+14, b: 0, Ea: 3110} +- equation: CH + H2O <=> H + CH2O # Reaction 127 + rate-constant: {A: 5.71e+12, b: 0, Ea: -755} +- equation: CH + CH2 <=> H + C2H2 # Reaction 128 + rate-constant: {A: 4.0e+13, b: 0, Ea: 0} +- equation: CH + CH3 <=> H + C2H3 # Reaction 129 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: CH + CH4 <=> H + C2H4 # Reaction 130 + rate-constant: {A: 6.0e+13, b: 0, Ea: 0} +- equation: CH + CO (+ M) <=> HCCO (+ M) # Reaction 131 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936} + high-P-rate-constant: {A: 5.0e+13, b: 0, Ea: 0} + Troe: {A: 0.5757, T3: 237, T1: 1652, T2: 5069} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: CH + CO2 <=> HCO + CO # Reaction 132 + rate-constant: {A: 1.9e+14, b: 0, Ea: 15792} +- equation: CH + CH2O <=> H + CH2CO # Reaction 133 + rate-constant: {A: 9.46e+13, b: 0, Ea: -515} +- equation: CH + HCCO <=> CO + C2H2 # Reaction 134 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: CH2 + O2 => OH + H + CO # Reaction 135 + rate-constant: {A: 5.0e+12, b: 0, Ea: 1500} +- equation: CH2 + H2 <=> H + CH3 # Reaction 136 + rate-constant: {A: 5.0e+05, b: 2, Ea: 7230} +- equation: 2 CH2 <=> H2 + C2H2 # Reaction 137 + rate-constant: {A: 1.6e+15, b: 0, Ea: 11944} +- equation: CH2 + CH3 <=> H + C2H4 # Reaction 138 + rate-constant: {A: 4.0e+13, b: 0, Ea: 0} +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 139 + rate-constant: {A: 2.46e+06, b: 2, Ea: 8270} +- equation: CH2 + CO (+ M) <=> CH2CO (+ M) # Reaction 140 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510} + Troe: {A: 0.5907, T3: 275, T1: 1226, T2: 5185} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: CH2 + HCCO <=> C2H3 + CO # Reaction 141 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 142 + rate-constant: {A: 1.5e+13, b: 0, Ea: 600} +- equation: CH2(S) + AR <=> CH2 + AR # Reaction 143 + rate-constant: {A: 9.0e+12, b: 0, Ea: 600} +- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 144 + rate-constant: {A: 2.8e+13, b: 0, Ea: 0} +- equation: CH2(S) + O2 <=> CO + H2O # Reaction 145 + rate-constant: {A: 1.2e+13, b: 0, Ea: 0} +- equation: CH2(S) + H2 <=> CH3 + H # Reaction 146 + rate-constant: {A: 7.0e+13, b: 0, Ea: 0} +- equation: CH2(S) + H2O (+ M) <=> CH3OH (+ M) # Reaction 147 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1145} + Troe: {A: 0.6027, T3: 208, T1: 3922, T2: 10180} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 148 + rate-constant: {A: 3.0e+13, b: 0, Ea: 0} +- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 149 + rate-constant: {A: 1.2e+13, b: 0, Ea: -570} +- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 150 + rate-constant: {A: 1.6e+13, b: 0, Ea: -570} +- equation: CH2(S) + CO <=> CH2 + CO # Reaction 151 + rate-constant: {A: 9.0e+12, b: 0, Ea: 0} +- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 152 + rate-constant: {A: 7.0e+12, b: 0, Ea: 0} +- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 153 + rate-constant: {A: 1.4e+13, b: 0, Ea: 0} +- equation: CH2(S) + C2H6 <=> CH3 + C2H5 # Reaction 154 + rate-constant: {A: 4.0e+13, b: 0, Ea: -550} +- equation: CH3 + O2 <=> O + CH3O # Reaction 155 + rate-constant: {A: 3.56e+13, b: 0, Ea: 30480} +- equation: CH3 + O2 <=> OH + CH2O # Reaction 156 + rate-constant: {A: 2.31e+12, b: 0, Ea: 20315} +- equation: CH3 + H2O2 <=> HO2 + CH4 # Reaction 157 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5180} +- equation: 2 CH3 (+ M) <=> C2H6 (+ M) # Reaction 158 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2762} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 654} + Troe: {A: 0.619, T3: 73.2, T1: 1180, T2: 9999} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: 2 CH3 <=> H + C2H5 # Reaction 159 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 10600} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 160 + rate-constant: {A: 2.648e+13, b: 0, Ea: 0} +- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 161 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860} +- equation: CH3 + CH3OH <=> CH2OH + CH4 # Reaction 162 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940} +- equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 163 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940} +- equation: CH3 + C2H4 <=> C2H3 + CH4 # Reaction 164 + rate-constant: {A: 2.27e+05, b: 2, Ea: 9200} +- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 165 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 10450} +- equation: HCO + H2O <=> H + CO + H2O # Reaction 166 + rate-constant: {A: 1.5e+18, b: -1, Ea: 17000} +- equation: HCO + M <=> H + CO + M # Reaction 167 + type: three-body + rate-constant: {A: 1.87e+17, b: -1, Ea: 17000} + efficiencies: {C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 0} +- equation: HCO + O2 <=> HO2 + CO # Reaction 168 + rate-constant: {A: 1.345e+13, b: 0, Ea: 400} +- equation: CH2OH + O2 <=> HO2 + CH2O # Reaction 169 + rate-constant: {A: 1.8e+13, b: 0, Ea: 900} +- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 170 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530} +- equation: C2H + O2 <=> HCO + CO # Reaction 171 + rate-constant: {A: 1.0e+13, b: 0, Ea: -755} +- equation: C2H + H2 <=> H + C2H2 # Reaction 172 + rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1993} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015} +- equation: C2H4 (+ M) <=> H2 + C2H2 (+ M) # Reaction 174 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 97800} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 86770} + Troe: {A: 0.7345, T3: 180, T1: 1035, T2: 5417} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 175 + rate-constant: {A: 8.4e+11, b: 0, Ea: 3875} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 176 + rate-constant: {A: 3.2e+12, b: 0, Ea: 854} +- equation: 2 HCCO <=> 2 CO + C2H2 # Reaction 177 + rate-constant: {A: 1.0e+13, b: 0, Ea: 0} +- equation: N + NO <=> N2 + O # Reaction 178 + rate-constant: {A: 2.7e+13, b: 0, Ea: 355} +- equation: N + O2 <=> NO + O # Reaction 179 + rate-constant: {A: 9.0e+09, b: 1, Ea: 6500} +- equation: N + OH <=> NO + H # Reaction 180 + rate-constant: {A: 3.36e+13, b: 0, Ea: 385} +- equation: N2O + O <=> N2 + O2 # Reaction 181 + rate-constant: {A: 1.4e+12, b: 0, Ea: 10810} +- equation: N2O + O <=> 2 NO # Reaction 182 + rate-constant: {A: 2.9e+13, b: 0, Ea: 23150} +- equation: N2O + H <=> N2 + OH # Reaction 183 + rate-constant: {A: 3.87e+14, b: 0, Ea: 18880} +- equation: N2O + OH <=> N2 + HO2 # Reaction 184 + rate-constant: {A: 2.0e+12, b: 0, Ea: 21060} +- equation: N2O (+ M) <=> N2 + O (+ M) # Reaction 185 + type: falloff + low-P-rate-constant: {A: 6.37e+14, b: 0, Ea: 56640} + high-P-rate-constant: {A: 7.91e+10, b: 0, Ea: 56020} + efficiencies: {AR: 0.625, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: HO2 + NO <=> NO2 + OH # Reaction 186 + rate-constant: {A: 2.11e+12, b: 0, Ea: -480} +- equation: NO + O + M <=> NO2 + M # Reaction 187 + type: three-body + rate-constant: {A: 1.06e+20, b: -1.41, Ea: 0} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: NO2 + O <=> NO + O2 # Reaction 188 + rate-constant: {A: 3.9e+12, b: 0, Ea: -240} +- equation: NO2 + H <=> NO + OH # Reaction 189 + rate-constant: {A: 1.32e+14, b: 0, Ea: 360} +- equation: NH + O <=> NO + H # Reaction 190 + rate-constant: {A: 4.0e+13, b: 0, Ea: 0} +- equation: NH + H <=> N + H2 # Reaction 191 + rate-constant: {A: 3.2e+13, b: 0, Ea: 330} +- equation: NH + OH <=> HNO + H # Reaction 192 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: NH + OH <=> N + H2O # Reaction 193 + rate-constant: {A: 2.0e+09, b: 1.2, Ea: 0} +- equation: NH + O2 <=> HNO + O # Reaction 194 + rate-constant: {A: 4.61e+05, b: 2, Ea: 6500} +- equation: NH + O2 <=> NO + OH # Reaction 195 + rate-constant: {A: 1.28e+06, b: 1.5, Ea: 100} +- equation: NH + N <=> N2 + H # Reaction 196 + rate-constant: {A: 1.5e+13, b: 0, Ea: 0} +- equation: NH + H2O <=> HNO + H2 # Reaction 197 + rate-constant: {A: 2.0e+13, b: 0, Ea: 13850} +- equation: NH + NO <=> N2 + OH # Reaction 198 + rate-constant: {A: 2.16e+13, b: -0.23, Ea: 0} +- equation: NH + NO <=> N2O + H # Reaction 199 + rate-constant: {A: 3.65e+14, b: -0.45, Ea: 0} +- equation: NH2 + O <=> OH + NH # Reaction 200 + rate-constant: {A: 3.0e+12, b: 0, Ea: 0} +- equation: NH2 + O <=> H + HNO # Reaction 201 + rate-constant: {A: 3.9e+13, b: 0, Ea: 0} +- equation: NH2 + H <=> NH + H2 # Reaction 202 + rate-constant: {A: 4.0e+13, b: 0, Ea: 3650} +- equation: NH2 + OH <=> NH + H2O # Reaction 203 + rate-constant: {A: 9.0e+07, b: 1.5, Ea: -460} +- equation: NNH <=> N2 + H # Reaction 204 + rate-constant: {A: 3.3e+08, b: 0, Ea: 0} +- equation: NNH + M <=> N2 + H + M # Reaction 205 + type: three-body + rate-constant: {A: 1.3e+14, b: -0.11, Ea: 4980} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: NNH + O2 <=> HO2 + N2 # Reaction 206 + rate-constant: {A: 5.0e+12, b: 0, Ea: 0} +- equation: NNH + O <=> OH + N2 # Reaction 207 + rate-constant: {A: 2.5e+13, b: 0, Ea: 0} +- equation: NNH + O <=> NH + NO # Reaction 208 + rate-constant: {A: 7.0e+13, b: 0, Ea: 0} +- equation: NNH + H <=> H2 + N2 # Reaction 209 + rate-constant: {A: 5.0e+13, b: 0, Ea: 0} +- equation: NNH + OH <=> H2O + N2 # Reaction 210 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: NNH + CH3 <=> CH4 + N2 # Reaction 211 + rate-constant: {A: 2.5e+13, b: 0, Ea: 0} +- equation: H + NO + M <=> HNO + M # Reaction 212 + type: three-body + rate-constant: {A: 4.48e+19, b: -1.32, Ea: 740} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: HNO + O <=> NO + OH # Reaction 213 + rate-constant: {A: 2.5e+13, b: 0, Ea: 0} +- equation: HNO + H <=> H2 + NO # Reaction 214 + rate-constant: {A: 9.0e+11, b: 0.72, Ea: 660} +- equation: HNO + OH <=> NO + H2O # Reaction 215 + rate-constant: {A: 1.3e+07, b: 1.9, Ea: -950} +- equation: HNO + O2 <=> HO2 + NO # Reaction 216 + rate-constant: {A: 1.0e+13, b: 0, Ea: 13000} +- equation: CN + O <=> CO + N # Reaction 217 + rate-constant: {A: 7.7e+13, b: 0, Ea: 0} +- equation: CN + OH <=> NCO + H # Reaction 218 + rate-constant: {A: 4.0e+13, b: 0, Ea: 0} +- equation: CN + H2O <=> HCN + OH # Reaction 219 + rate-constant: {A: 8.0e+12, b: 0, Ea: 7460} +- equation: CN + O2 <=> NCO + O # Reaction 220 + rate-constant: {A: 6.14e+12, b: 0, Ea: -440} +- equation: CN + H2 <=> HCN + H # Reaction 221 + rate-constant: {A: 2.95e+05, b: 2.45, Ea: 2240} +- equation: NCO + O <=> NO + CO # Reaction 222 + rate-constant: {A: 2.35e+13, b: 0, Ea: 0} +- equation: NCO + H <=> NH + CO # Reaction 223 + rate-constant: {A: 5.4e+13, b: 0, Ea: 0} +- equation: NCO + OH <=> NO + H + CO # Reaction 224 + rate-constant: {A: 2.5e+12, b: 0, Ea: 0} +- equation: NCO + N <=> N2 + CO # Reaction 225 + rate-constant: {A: 2.0e+13, b: 0, Ea: 0} +- equation: NCO + O2 <=> NO + CO2 # Reaction 226 + rate-constant: {A: 2.0e+12, b: 0, Ea: 20000} +- equation: NCO + M <=> N + CO + M # Reaction 227 + type: three-body + rate-constant: {A: 3.1e+14, b: 0, Ea: 54050} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: NCO + NO <=> N2O + CO # Reaction 228 + rate-constant: {A: 1.9e+17, b: -1.52, Ea: 740} +- equation: NCO + NO <=> N2 + CO2 # Reaction 229 + rate-constant: {A: 3.8e+18, b: -2, Ea: 800} +- equation: HCN + M <=> H + CN + M # Reaction 230 + type: three-body + rate-constant: {A: 1.04e+29, b: -3.3, Ea: 126600} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: HCN + O <=> NCO + H # Reaction 231 + rate-constant: {A: 2.03e+04, b: 2.64, Ea: 4980} +- equation: HCN + O <=> NH + CO # Reaction 232 + rate-constant: {A: 5070.0, b: 2.64, Ea: 4980} +- equation: HCN + O <=> CN + OH # Reaction 233 + rate-constant: {A: 3.91e+09, b: 1.58, Ea: 26600} +- equation: HCN + OH <=> HOCN + H # Reaction 234 + rate-constant: {A: 1.1e+06, b: 2.03, Ea: 13370} +- equation: HCN + OH <=> HNCO + H # Reaction 235 + rate-constant: {A: 4400.0, b: 2.26, Ea: 6400} +- equation: HCN + OH <=> NH2 + CO # Reaction 236 + rate-constant: {A: 160.0, b: 2.56, Ea: 9000} +- equation: H + HCN (+ M) <=> H2CN (+ M) # Reaction 237 + type: falloff + low-P-rate-constant: {A: 1.4e+26, b: -3.4, Ea: 1900} + high-P-rate-constant: {A: 3.3e+13, b: 0, Ea: 0} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H2CN + N <=> N2 + CH2 # Reaction 238 + rate-constant: {A: 6.0e+13, b: 0, Ea: 400} +- equation: C + N2 <=> CN + N # Reaction 239 + rate-constant: {A: 6.3e+13, b: 0, Ea: 46020} +- equation: CH + N2 <=> HCN + N # Reaction 240 + rate-constant: {A: 3.12e+09, b: 0.88, Ea: 20130} +- equation: CH + N2 (+ M) <=> HCNN (+ M) # Reaction 241 + type: falloff + low-P-rate-constant: {A: 1.3e+25, b: -3.16, Ea: 740} + high-P-rate-constant: {A: 3.1e+12, b: 0.15, Ea: 0} + Troe: {A: 0.667, T3: 235, T1: 2117, T2: 4536} + efficiencies: {AR: 1, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: CH2 + N2 <=> HCN + NH # Reaction 242 + rate-constant: {A: 1.0e+13, b: 0, Ea: 74000} +- equation: CH2(S) + N2 <=> NH + HCN # Reaction 243 + rate-constant: {A: 1.0e+11, b: 0, Ea: 65000} +- equation: C + NO <=> CN + O # Reaction 244 + rate-constant: {A: 1.9e+13, b: 0, Ea: 0} +- equation: C + NO <=> CO + N # Reaction 245 + rate-constant: {A: 2.9e+13, b: 0, Ea: 0} +- equation: CH + NO <=> HCN + O # Reaction 246 + rate-constant: {A: 4.1e+13, b: 0, Ea: 0} +- equation: CH + NO <=> H + NCO # Reaction 247 + rate-constant: {A: 1.62e+13, b: 0, Ea: 0} +- equation: CH + NO <=> N + HCO # Reaction 248 + rate-constant: {A: 2.46e+13, b: 0, Ea: 0} +- equation: CH2 + NO <=> H + HNCO # Reaction 249 + rate-constant: {A: 3.1e+17, b: -1.38, Ea: 1270} +- equation: CH2 + NO <=> OH + HCN # Reaction 250 + rate-constant: {A: 2.9e+14, b: -0.69, Ea: 760} +- equation: CH2 + NO <=> H + HCNO # Reaction 251 + rate-constant: {A: 3.8e+13, b: -0.36, Ea: 580} +- equation: CH2(S) + NO <=> H + HNCO # Reaction 252 + rate-constant: {A: 3.1e+17, b: -1.38, Ea: 1270} +- equation: CH2(S) + NO <=> OH + HCN # Reaction 253 + rate-constant: {A: 2.9e+14, b: -0.69, Ea: 760} +- equation: CH2(S) + NO <=> H + HCNO # Reaction 254 + rate-constant: {A: 3.8e+13, b: -0.36, Ea: 580} +- equation: CH3 + NO <=> HCN + H2O # Reaction 255 + rate-constant: {A: 9.6e+13, b: 0, Ea: 28800} +- equation: CH3 + NO <=> H2CN + OH # Reaction 256 + rate-constant: {A: 1.0e+12, b: 0, Ea: 21750} +- equation: HCNN + O <=> CO + H + N2 # Reaction 257 + rate-constant: {A: 2.2e+13, b: 0, Ea: 0} +- equation: HCNN + O <=> HCN + NO # Reaction 258 + rate-constant: {A: 2.0e+12, b: 0, Ea: 0} +- equation: HCNN + O2 <=> O + HCO + N2 # Reaction 259 + rate-constant: {A: 1.2e+13, b: 0, Ea: 0} +- equation: HCNN + OH <=> H + HCO + N2 # Reaction 260 + rate-constant: {A: 1.2e+13, b: 0, Ea: 0} +- equation: HCNN + H <=> CH2 + N2 # Reaction 261 + rate-constant: {A: 1.0e+14, b: 0, Ea: 0} +- equation: HNCO + O <=> NH + CO2 # Reaction 262 + rate-constant: {A: 9.8e+07, b: 1.41, Ea: 8500} +- equation: HNCO + O <=> HNO + CO # Reaction 263 + rate-constant: {A: 1.5e+08, b: 1.57, Ea: 44000} +- equation: HNCO + O <=> NCO + OH # Reaction 264 + rate-constant: {A: 2.2e+06, b: 2.11, Ea: 11400} +- equation: HNCO + H <=> NH2 + CO # Reaction 265 + rate-constant: {A: 2.25e+07, b: 1.7, Ea: 3800} +- equation: HNCO + H <=> H2 + NCO # Reaction 266 + rate-constant: {A: 1.05e+05, b: 2.5, Ea: 13300} +- equation: HNCO + OH <=> NCO + H2O # Reaction 267 + rate-constant: {A: 3.3e+07, b: 1.5, Ea: 3600} +- equation: HNCO + OH <=> NH2 + CO2 # Reaction 268 + rate-constant: {A: 3.3e+06, b: 1.5, Ea: 3600} +- equation: HNCO + M <=> NH + CO + M # Reaction 269 + type: three-body + rate-constant: {A: 1.18e+16, b: 0, Ea: 84720} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: HCNO + H <=> H + HNCO # Reaction 270 + rate-constant: {A: 2.1e+15, b: -0.69, Ea: 2850} +- equation: HCNO + H <=> OH + HCN # Reaction 271 + rate-constant: {A: 2.7e+11, b: 0.18, Ea: 2120} +- equation: HCNO + H <=> NH2 + CO # Reaction 272 + rate-constant: {A: 1.7e+14, b: -0.75, Ea: 2890} +- equation: HOCN + H <=> H + HNCO # Reaction 273 + rate-constant: {A: 2.0e+07, b: 2, Ea: 2000} +- equation: HCCO + NO <=> HCNO + CO # Reaction 274 + rate-constant: {A: 9.0e+12, b: 0, Ea: 0} +- equation: CH3 + N <=> H2CN + H # Reaction 275 + rate-constant: {A: 6.1e+14, b: -0.31, Ea: 290} +- equation: CH3 + N <=> HCN + H2 # Reaction 276 + rate-constant: {A: 3.7e+12, b: 0.15, Ea: -90} +- equation: NH3 + H <=> NH2 + H2 # Reaction 277 + rate-constant: {A: 5.4e+05, b: 2.4, Ea: 9915} +- equation: NH3 + OH <=> NH2 + H2O # Reaction 278 + rate-constant: {A: 5.0e+07, b: 1.6, Ea: 955} +- equation: NH3 + O <=> NH2 + OH # Reaction 279 + rate-constant: {A: 9.4e+06, b: 1.94, Ea: 6460} +- equation: NH + CO2 <=> HNO + CO # Reaction 280 + rate-constant: {A: 1.0e+13, b: 0, Ea: 14350} +- equation: CN + NO2 <=> NCO + NO # Reaction 281 + rate-constant: {A: 6.16e+15, b: -0.752, Ea: 345} +- equation: NCO + NO2 <=> N2O + CO2 # Reaction 282 + rate-constant: {A: 3.25e+12, b: 0, Ea: -705} +- equation: N + CO2 <=> NO + CO # Reaction 283 + rate-constant: {A: 3.0e+12, b: 0, Ea: 11300} +- equation: O + CH3 => H + H2 + CO # Reaction 284 + rate-constant: {A: 3.37e+13, b: 0, Ea: 0} +- equation: O + C2H4 <=> H + CH2CHO # Reaction 285 + rate-constant: {A: 6.7e+06, b: 1.83, Ea: 220} +- equation: O + C2H5 <=> H + CH3CHO # Reaction 286 + rate-constant: {A: 1.096e+14, b: 0, Ea: 0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 287 + rate-constant: {A: 5.0e+15, b: 0, Ea: 17330} + duplicate: true +- equation: OH + CH3 => H2 + CH2O # Reaction 288 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1755} +- equation: CH + H2 (+ M) <=> CH3 (+ M) # Reaction 289 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370} + Troe: {A: 0.578, T3: 122, T1: 2535, T2: 9365} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: CH2 + O2 => 2 H + CO2 # Reaction 290 + rate-constant: {A: 5.8e+12, b: 0, Ea: 1500} +- equation: CH2 + O2 <=> O + CH2O # Reaction 291 + rate-constant: {A: 2.4e+12, b: 0, Ea: 1500} +- equation: CH2 + CH2 => 2 H + C2H2 # Reaction 292 + rate-constant: {A: 2.0e+14, b: 0, Ea: 10989} +- equation: CH2(S) + H2O => H2 + CH2O # Reaction 293 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -935} +- equation: C2H3 + O2 <=> O + CH2CHO # Reaction 294 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11} +- equation: C2H3 + O2 <=> HO2 + C2H2 # Reaction 295 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -384} +- equation: O + CH3CHO <=> OH + CH2CHO # Reaction 296 + rate-constant: {A: 2.92e+12, b: 0, Ea: 1808} +- equation: O + CH3CHO => OH + CH3 + CO # Reaction 297 + rate-constant: {A: 2.92e+12, b: 0, Ea: 1808} +- equation: O2 + CH3CHO => HO2 + CH3 + CO # Reaction 298 + rate-constant: {A: 3.01e+13, b: 0, Ea: 39150} +- equation: H + CH3CHO <=> CH2CHO + H2 # Reaction 299 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405} +- equation: H + CH3CHO => CH3 + H2 + CO # Reaction 300 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405} +- equation: OH + CH3CHO => CH3 + H2O + CO # Reaction 301 + rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1113} +- equation: HO2 + CH3CHO => CH3 + H2O2 + CO # Reaction 302 + rate-constant: {A: 3.01e+12, b: 0, Ea: 11923} +- equation: CH3 + CH3CHO => CH3 + CH4 + CO # Reaction 303 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920} +- equation: H + CH2CO (+ M) <=> CH2CHO (+ M) # Reaction 304 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3854} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1755} + Troe: {A: 0.465, T3: 201, T1: 1773, T2: 5333} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: O + CH2CHO => H + CH2 + CO2 # Reaction 305 + rate-constant: {A: 1.5e+14, b: 0, Ea: 0} +- equation: O2 + CH2CHO => OH + CO + CH2O # Reaction 306 + rate-constant: {A: 1.81e+10, b: 0, Ea: 0} +- equation: O2 + CH2CHO => OH + 2 HCO # Reaction 307 + rate-constant: {A: 2.35e+10, b: 0, Ea: 0} +- equation: H + CH2CHO <=> CH3 + HCO # Reaction 308 + rate-constant: {A: 2.2e+13, b: 0, Ea: 0} +- equation: H + CH2CHO <=> CH2CO + H2 # Reaction 309 + rate-constant: {A: 1.1e+13, b: 0, Ea: 0} +- equation: OH + CH2CHO <=> H2O + CH2CO # Reaction 310 + rate-constant: {A: 1.2e+13, b: 0, Ea: 0} +- equation: OH + CH2CHO <=> HCO + CH2OH # Reaction 311 + rate-constant: {A: 3.01e+13, b: 0, Ea: 0} +- equation: CH3 + C2H5 (+ M) <=> C3H8 (+ M) # Reaction 312 + type: falloff + low-P-rate-constant: {A: 2.71e+74, b: -16.82, Ea: 13065} + high-P-rate-constant: {A: 9.43e+12, b: 0, Ea: 0} + Troe: {A: 0.1527, T3: 291, T1: 2742, T2: 7748} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: O + C3H8 <=> OH + C3H7 # Reaction 313 + rate-constant: {A: 1.93e+05, b: 2.68, Ea: 3716} +- equation: H + C3H8 <=> C3H7 + H2 # Reaction 314 + rate-constant: {A: 1.32e+06, b: 2.54, Ea: 6756} +- equation: OH + C3H8 <=> C3H7 + H2O # Reaction 315 + rate-constant: {A: 3.16e+07, b: 1.8, Ea: 934} +- equation: C3H7 + H2O2 <=> HO2 + C3H8 # Reaction 316 + rate-constant: {A: 378.0, b: 2.72, Ea: 1500} +- equation: CH3 + C3H8 <=> C3H7 + CH4 # Reaction 317 + rate-constant: {A: 0.903, b: 3.65, Ea: 7154} +- equation: CH3 + C2H4 (+ M) <=> C3H7 (+ M) # Reaction 318 + type: falloff + low-P-rate-constant: {A: 3.0e+63, b: -14.6, Ea: 18170} + high-P-rate-constant: {A: 2.55e+06, b: 1.6, Ea: 5700} + Troe: {A: 0.1894, T3: 277, T1: 8748, T2: 7891} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: O + C3H7 <=> C2H5 + CH2O # Reaction 319 + rate-constant: {A: 9.64e+13, b: 0, Ea: 0} +- equation: H + C3H7 (+ M) <=> C3H8 (+ M) # Reaction 320 + type: falloff + low-P-rate-constant: {A: 4.42e+61, b: -13.545, Ea: 11357} + high-P-rate-constant: {A: 3.613e+13, b: 0, Ea: 0} + Troe: {A: 0.315, T3: 369, T1: 3285, T2: 6667} + efficiencies: {AR: 0.7, C2H6: 3, CH4: 2, CO: 1.5, CO2: 2, H2: 2, H2O: 6} +- equation: H + C3H7 <=> CH3 + C2H5 # Reaction 321 + rate-constant: {A: 4.06e+06, b: 2.19, Ea: 890} +- equation: OH + C3H7 <=> C2H5 + CH2OH # Reaction 322 + rate-constant: {A: 2.41e+13, b: 0, Ea: 0} +- equation: HO2 + C3H7 <=> O2 + C3H8 # Reaction 323 + rate-constant: {A: 2.55e+10, b: 0.255, Ea: -943} +- equation: HO2 + C3H7 => OH + C2H5 + CH2O # Reaction 324 + rate-constant: {A: 2.41e+13, b: 0, Ea: 0} +- equation: CH3 + C3H7 <=> 2 C2H5 # Reaction 325 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0} diff --git a/data/gri30_ion.yaml b/data/gri30_ion.yaml new file mode 100644 index 0000000000..2953ae4db6 --- /dev/null +++ b/data/gri30_ion.yaml @@ -0,0 +1,227 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:06 -0500 +input-files: [gri30_ion.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, C, N, Ar, E] + species: + - species: [H2, O2, H2O, CH4, CO, CO2, N2] + - gri30.yaml/species: [H, O, OH, HO2, H2O2, C, CH, CH2, CH2(S), CH3, HCO, + CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO, + CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN, + HCNN, HCNO, HOCN, HNCO, NCO, AR, C3H7, C3H8, CH2CHO, CH3CHO] + - species: [HCO+, H3O+, E] + skip-undeclared-third-bodies: true + kinetics: gas + reactions: + - gri30.yaml/reactions: declared-species + - reactions: declared-species + transport: ionized-gas + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.455 + rotational-relaxation: 280.0 + note: "The value of polarizability is from the supplementary\n \ + \ material of Han, Jie, et al. \"Numerical modelling of ion\n\ + \ transport in flames.\" Combustion Theory and Modelling\n\ + \ 19.6 (2015): 744-772. DOI: 10.1080/13647830.2015.1090018" +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + transport: + model: gas + geometry: linear + diameter: 3.458 + well-depth: 107.4 + polarizability: 1.131 + rotational-relaxation: 3.8 + note: TPIS89 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + polarizability: 1.053 + rotational-relaxation: 4.0 + note: L 8/89 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + transport: + model: gas + geometry: nonlinear + diameter: 3.746 + well-depth: 141.4 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: L 8/88 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + transport: + model: gas + geometry: linear + diameter: 3.65 + well-depth: 98.1 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: TPIS79 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] + transport: + model: gas + geometry: linear + diameter: 3.763 + well-depth: 244.0 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: L 7/88 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: '121286' +- name: HCO+ + composition: {H: 1, C: 1, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4739736, 8.671559e-03, -1.00315e-05, 6.7170527e-09, -1.7872674e-12, + 9.9146608e+04, 8.17571187] + - [3.741188, 3.3441517e-03, -1.2397121e-06, 2.1189388e-10, -1.370415e-14, + 9.8884078e+04, 2.07861357] + transport: + model: gas + geometry: linear + diameter: 3.59 + well-depth: 498.0 + polarizability: 1.356 + note: "The polarizability is from Han, Jie, et al.\n \"Numerical\ + \ modelling of ion transport in flames.\"\n ,and the rest\ + \ of the parameters are from its neutral \n counterpart\ + \ HCO" +- name: H3O+ + composition: {H: 3, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.7929527, -9.10854e-04, 1.16363549e-05, -1.21364887e-08, 4.26159663e-12, + 7.07512401e+04, 1.47156856] + - [2.49647716, 5.7284492e-03, -1.83953281e-06, 2.73577439e-10, -1.54093985e-14, + 7.09729113e+04, 7.45850779] + transport: + model: gas + geometry: nonlinear + diameter: 3.15 + well-depth: 106.2 + dipole: 1.417 + polarizability: 0.897 + note: "The transport parameters are from Han, Jie, et al.\n \ + \ \"Numerical modelling of ion transport in flames.\"" +- name: E + composition: {E: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902] + transport: + model: gas + geometry: atom + diameter: 2.05 + well-depth: 145.0 + polarizability: 0.667 + note: The transport parameters are not used in IonGasTransport + +reactions: +- equation: CH + O => HCO+ + E # Reaction 1 + rate-constant: {A: 2.51e+11, b: 0.0, Ea: 1700} +- equation: HCO+ + H2O => H3O+ + CO # Reaction 2 + rate-constant: {A: 1.51e+15, b: 0.0, Ea: 0.0} +- equation: H3O+ + E => H2O + H # Reaction 3 + rate-constant: {A: 2.29e+18, b: -0.5, Ea: 0.0} +- equation: H3O+ + E => OH + H + H # Reaction 4 + rate-constant: {A: 7.95e+21, b: -1.4, Ea: 0.0} +- equation: H3O+ + E => H2 + OH # Reaction 5 + rate-constant: {A: 1.25e+19, b: -0.5, Ea: 0.0} +- equation: H3O+ + E => O + H2 + H # Reaction 6 + rate-constant: {A: 6.0e+17, b: -0.3, Ea: 0.0} diff --git a/data/h2o2.yaml b/data/h2o2.yaml new file mode 100644 index 0000000000..3f77f5e3ef --- /dev/null +++ b/data/h2o2.yaml @@ -0,0 +1,246 @@ +generator: ck2yaml +input-files: [h2o2.inp, gri30_tran.dat] +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:04 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: ohmech + thermo: ideal-gas + elements: [O, H, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, AR] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: TPIS78 + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: L7/88 + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: L1/90 + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, + 3858.657, 4.4766961] + note: RUS78 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + note: L5/89 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: L7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '120186' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.4, H2O: 15.4, AR: 0.83} +- equation: O + H + M <=> OH + M # Reaction 2 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7} +- equation: O + H2 <=> H + OH # Reaction 3 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0} +- equation: O + HO2 <=> OH + O2 # Reaction 4 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: O + H2O2 <=> OH + HO2 # Reaction 5 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0} +- equation: H + O2 + M <=> HO2 + M # Reaction 6 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {O2: 0.0, H2O: 0.0, AR: 0.0} +- equation: H + 2 O2 <=> HO2 + O2 # Reaction 7 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 8 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} +- equation: H + O2 + AR <=> HO2 + AR # Reaction 9 + rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} +- equation: H + O2 <=> O + OH # Reaction 10 + rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 1.7041e+04} +- equation: 2 H + M <=> H2 + M # Reaction 11 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, AR: 0.63} +- equation: 2 H + H2 <=> 2 H2 # Reaction 12 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} +- equation: 2 H + H2O <=> H2 + H2O # Reaction 13 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} +- equation: H + OH + M <=> H2O + M # Reaction 14 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 0.73, H2O: 3.65, AR: 0.38} +- equation: H + HO2 <=> O + H2O # Reaction 15 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0} +- equation: H + HO2 <=> O2 + H2 # Reaction 16 + rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1068.0} +- equation: H + HO2 <=> 2 OH # Reaction 17 + rate-constant: {A: 8.4e+13, b: 0.0, Ea: 635.0} +- equation: H + H2O2 <=> HO2 + H2 # Reaction 18 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0} +- equation: H + H2O2 <=> OH + H2O # Reaction 19 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0} +- equation: OH + H2 <=> H + H2O # Reaction 20 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} +- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 21 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7} +- equation: 2 OH <=> O + H2O # Reaction 22 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 23 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -500.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 24 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 427.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 25 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 2.941e+04} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 26 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 27 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04} +- equation: OH + HO2 <=> O2 + H2O # Reaction 28 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 1.733e+04} diff --git a/data/liquidvapor.yaml b/data/liquidvapor.yaml new file mode 100644 index 0000000000..45a1455fb5 --- /dev/null +++ b/data/liquidvapor.yaml @@ -0,0 +1,149 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:06 -0500 +input-files: [liquidvapor.cti] + +phases: +- name: water + thermo: pure-fluid + elements: [O, H] + species: [H2O] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: water +- name: nitrogen + thermo: pure-fluid + elements: [N] + species: [N2] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: nitrogen +- name: methane + thermo: pure-fluid + elements: [C, H] + species: [CH4] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: methane +- name: hydrogen + thermo: pure-fluid + elements: [H] + species: [H2] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: hydrogen +- name: oxygen + thermo: pure-fluid + elements: [O] + species: [O2] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: oxygen +- name: carbondioxide + thermo: pure-fluid + elements: [C, O] + species: [CO2] + state: + T: 280.0 + P: 1.01325e+05 + pure-fluid-name: carbondioxide +- name: heptane + thermo: pure-fluid + elements: [C, H] + species: [C7H16] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: heptane +- name: hfc134a + thermo: pure-fluid + elements: [C, F, H] + species: [C2F4H2] + state: + T: 300.0 + P: 1.01325e+05 + pure-fluid-name: HFC134a + +species: +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [273.16, 1000.0, 1600.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [63.15, 1000.0, 2000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [90.68, 1000.0, 1700.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [54.34, 1000.0, 2000.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [13.8, 1000.0, 5000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] +- name: C7H16 + composition: {C: 7, H: 16} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [11.1532484, -9.49415433e-03, 1.95571181e-04, -2.4975252e-07, 9.84873213e-11, + -2.67711735e+04, -15.909611] + - [18.5354704, 0.0391420468, -1.38030268e-05, 2.22403874e-09, -1.3345258e-13, + -3.19500783e+04, -70.190284] +- name: C2F4H2 + composition: {C: 2, F: 4, H: 2} + thermo: + model: constant-cp + T0: 273.15 + h0: 2.30834148686e+07 + s0: 1.67025466e+05 diff --git a/data/lithium_ion_battery.yaml b/data/lithium_ion_battery.yaml new file mode 100644 index 0000000000..d4e3db75db --- /dev/null +++ b/data/lithium_ion_battery.yaml @@ -0,0 +1,212 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:07 -0500 +input-files: [lithium_ion_battery.cti] + +phases: +- name: anode + thermo: binary-solution-tabulated + elements: [Li, C] + species: ['Li[anode]', 'V[anode]'] + standard-concentration-basis: unity + tabulated-species: Li[anode] + tabulated-thermo: + units: {energy: J, quantity: mol} + mole-fractions: [5.75e-03, 0.0177591, 0.0297682, 0.0417773, 0.0537864, + 0.0657954, 0.0778045, 0.0898136, 0.101823, 0.113832, 0.125841, 0.13785, + 0.149859, 0.161868, 0.173877, 0.185886, 0.197896, 0.209904, 0.221914, + 0.233923, 0.245932, 0.257941, 0.26995, 0.281959, 0.293968, 0.305977, + 0.317986, 0.329995, 0.342004, 0.354014, 0.366023, 0.378032, 0.390041, + 0.40205, 0.414059, 0.426068, 0.438077, 0.450086, 0.462095, 0.474104, + 0.486114, 0.498123, 0.510132, 0.522141, 0.53415, 0.546159, 0.558168, + 0.570177, 0.582186, 0.594195, 0.606205, 0.618214, 0.630223, 0.642232, + 0.654241, 0.66625, 0.678259, 0.690268, 0.702277, 0.714286, 0.726295, + 0.738305, 0.750314, 0.762323, 0.774332, 0.786341, 0.79835] + enthalpy: [-6.40692e+04, -3.78794e+04, -1.99748e+04, -1.10478e+04, -7049.73, + -7137.49, -8797.28, -9936.55, -1.0306e+04, -1.00679e+04, -9696.64, + -9315.56, -8905.03, -8570.57, -8381.17, -8319.28, -8314.53, -8329.77, + -8332.92, -8329.31, -8313.39, -8213.31, -8089.2, -8001.31, -7922.94, + -7815.43, -7774.98, -7794.4, -7788.04, -7732.18, -7690.63, -7696.3, + -7632.41, -7419.1, -7068.28, -6645.44, -6171.93, -5670.55, -5142.99, + -4557.04, -3945.68, -3354.08, -2878.25, -2576.9, -2434.68, -2339.52, + -2232.18, -2114.82, -2039.76, -2019.9, -2013.29, -1979.91, -1926.86, + -1866.02, -1814.19, -1776.93, -1749.08, -1714.94, -1672.87, -1636.85, + -1596.49, -1522.95, -1390.33, -1115.24, -534.643, 373.854, 1604.42] + entropy: [30.5724, 40.4307, 47.5718, 52.569, 51.0953, 44.3414, 37.1575, + 32.3216, 29.1586, 27.0081, 25.3501, 24.0845, 23.0042, 21.9373, 20.7212, + 19.3057, 17.7319, 16.1153, 14.6399, 13.4767, 12.7, 12.3377, 12.2815, + 12.37, 12.4863, 12.6368, 12.6925, 12.625, 12.4861, 12.3294, 12.1865, + 12.0723, 12.1228, 12.4383, 13.0288, 13.7342, 14.446, 15.0813, 15.618, + 16.2213, 17.0474, 18.0584, 18.8377, 19.2094, 19.2957, 19.3172, 19.3033, + 19.2971, 19.2977, 19.2978, 19.298, 19.2978, 19.2945, 19.2899, 19.2877, + 19.2882, 19.2882, 19.2882, 19.2882, 19.2882, 19.2885, 19.2876, 19.2837, + 19.2769, 19.285, 19.31, 19.3514] +- name: cathode + thermo: binary-solution-tabulated + elements: [Li, Co, O] + species: ['Li[cathode]', 'V[cathode]'] + standard-concentration-basis: unity + tabulated-species: Li[cathode] + tabulated-thermo: + units: {energy: J, quantity: mol} + mole-fractions: [0.45963, 0.467368, 0.475105, 0.482843, 0.490581, 0.498318, + 0.506056, 0.513794, 0.521531, 0.529269, 0.537007, 0.544744, 0.552482, + 0.560219, 0.567957, 0.575695, 0.583432, 0.59117, 0.598908, 0.606645, + 0.614383, 0.622121, 0.629858, 0.637596, 0.645334, 0.653071, 0.660809, + 0.668547, 0.676284, 0.684022, 0.691759, 0.699497, 0.707235, 0.714972, + 0.72271, 0.730448, 0.738185, 0.745923, 0.753661, 0.761398, 0.769136, + 0.776873, 0.784611, 0.792349, 0.800087, 0.807824, 0.815562, 0.823299, + 0.831037, 0.838775, 0.846512, 0.85425, 0.861988, 0.869725, 0.877463, + 0.885201, 0.892938, 0.900676, 0.908413, 0.916151, 0.923889, 0.931627, + 0.939364, 0.947102, 0.954839, 0.962577, 0.970315, 0.978052, 0.98579] + enthalpy: [-4.16188e+05, -4.14839e+05, -4.12629e+05, -4.0962e+05, -4.05334e+05, + -3.9942e+05, -3.92499e+05, -3.8594e+05, -3.81474e+05, -3.8029e+05, + -3.81445e+05, -3.83295e+05, -3.85062e+05, -3.86633e+05, -3.87928e+05, + -3.88837e+05, -3.8924e+05, -3.89238e+05, -3.89157e+05, -3.89174e+05, + -3.89168e+05, -3.88988e+05, -3.88675e+05, -3.88478e+05, -3.88443e+05, + -3.88346e+05, -3.88083e+05, -3.87768e+05, -3.87531e+05, -3.87356e+05, + -3.87205e+05, -3.87052e+05, -3.8696e+05, -3.86957e+05, -3.86918e+05, + -3.86814e+05, -3.86785e+05, -3.86957e+05, -3.87146e+05, -3.87188e+05, + -3.87239e+05, -3.87507e+05, -3.87902e+05, -3.88142e+05, -3.88316e+05, + -3.88464e+05, -3.88563e+05, -3.88687e+05, -3.89e+05, -3.89414e+05, + -3.89735e+05, -3.90005e+05, -3.90317e+05, -3.90632e+05, -3.90865e+05, + -3.911e+05, -3.91453e+05, -3.91742e+05, -3.91833e+05, -3.91858e+05, + -3.9191e+05, -3.91798e+05, -3.9147e+05, -3.91005e+05, -3.90261e+05, + -3.89181e+05, -3.85506e+05, -3.7345e+05, -3.53926e+05] + entropy: [-25.2348, -25.4629, -22.6068, -16.8899, -6.74549, 9.76522, + 30.8711, 49.8756, 58.5766, 54.6784, 44.0727, 33.0834, 23.7109, 16.1658, + 10.2408, 5.75684, 2.19969, -0.693265, -3.40166, -6.03548, -8.45666, + -10.3459, -11.886, -13.561, -15.3331, -16.8255, -18.1219, -19.5052, + -20.7093, -21.6274, -22.5743, -23.8272, -25.2029, -26.5835, -27.7164, + -28.6064, -29.6044, -30.9551, -32.199, -33.1284, -34.0633, -35.3177, + -36.6599, -37.6439, -38.5616, -39.6433, -40.6506, -41.5566, -42.7485, + -44.1419, -45.2082, -46.1154, -47.1614, -48.2305, -48.9739, -49.6529, + -50.6905, -51.808, -52.658, -53.2766, -53.9817, -54.5468, -54.8125, + -55.152, -55.4526, -55.2961, -55.0219, -54.6653, -54.2305] +- name: electrolyte + thermo: ideal-condensed + elements: [Li, P, F, C, H, O, E] + species: ['C3H4O3[elyt]', 'C4H6O3[elyt]', 'Li+[elyt]', 'PF6-[elyt]'] + state: + X: {'C3H4O3[elyt]': 0.47901, 'C4H6O3[elyt]': 0.37563, 'Li+[elyt]': 0.07268, + 'PF6-[elyt]': 0.07268} + standard-concentration-basis: unity +- name: electron + thermo: electron-cloud + elements: [E] + species: [electron] + state: + X: {electron: 1.0} + density: 1.0 kg/m^3 +- name: edge_anode_electrolyte + thermo: ideal-surface + species: [(dummy)] + kinetics: surface + reactions: [edge_anode_electrolyte-reactions] + site-density: 0.01 mol/cm^2 +- name: edge_cathode_electrolyte + thermo: ideal-surface + species: [(dummy)] + kinetics: surface + reactions: [edge_cathode_electrolyte-reactions] + site-density: 0.01 mol/cm^2 + +species: +- name: Li[anode] + composition: {Li: 1, C: 6} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 34.80484581497797 cm^3/mol +- name: V[anode] + composition: {C: 6} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 31.74713656387665 cm^3/mol +- name: Li[cathode] + composition: {Li: 1, Co: 1, O: 2} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 20.432776617954072 cm^3/mol +- name: V[cathode] + composition: {Co: 1, O: 2} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 18.983716075156575 cm^3/mol +- name: C3H4O3[elyt] + composition: {C: 3, H: 4, O: 3} + thermo: + model: constant-cp + h0: 0.0 J/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 69.89126984126985 cm^3/mol +- name: C4H6O3[elyt] + composition: {C: 4, H: 6, O: 3} + thermo: + model: constant-cp + h0: 0.0 J/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 81.02365079365079 cm^3/mol +- name: Li+[elyt] + composition: {Li: 1, E: -1} + thermo: + model: constant-cp + h0: -278.49 kJ/mol + s0: 13.4 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 5.508297619047619 cm^3/mol +- name: PF6-[elyt] + composition: {P: 1, F: 6, E: 1} + thermo: + model: constant-cp + h0: 0.0 J/mol + s0: 0.0 J/mol/K + equation-of-state: + model: constant-volume + molar-volume: 115.05138492063492 cm^3/mol +- name: electron + composition: {E: 1} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K +- name: (dummy) + composition: {} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K + +edge_anode_electrolyte-reactions: +- equation: Li+[elyt] + V[anode] + electron <=> Li[anode] # Reaction 1 + id: anode_reaction + rate-constant: {A: 2.028e+04, b: 0.0, Ea: 20.0 kJ/mol} + exchange-current-density-formulation: true + beta: 0.5 + +edge_cathode_electrolyte-reactions: +- equation: Li+[elyt] + V[cathode] + electron <=> Li[cathode] # Reaction 2 + id: cathode_reaction + rate-constant: {A: 5.629e+11, b: 0.0, Ea: 58.0 kJ/mol} + exchange-current-density-formulation: true + beta: 0.5 diff --git a/data/methane_pox_on_pt.yaml b/data/methane_pox_on_pt.yaml new file mode 100644 index 0000000000..2236e578e1 --- /dev/null +++ b/data/methane_pox_on_pt.yaml @@ -0,0 +1,317 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:07 -0500 +input-files: [methane_pox_on_pt.cti] + +units: {length: cm, quantity: mol, activation-energy: J/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, O2, H2O, CH4, CO, CO2, AR] + skip-undeclared-elements: true + state: + T: 300.0 + P: 1.01325e+05 + X: {CH4: 0.095, O2: 0.21, AR: 0.79} +- name: Pt_surf + thermo: ideal-surface + elements: [Pt, H, O, C] + species: [PT(S), H(S), H2O(S), OH(S), CO(S), CO2(S), CH3(S), CH2(S), CH(S), + C(S), O(S)] + skip-undeclared-elements: true + kinetics: surface + reactions: declared-species + state: + T: 900.0 + coverages: {O(S): 0.0, PT(S): 0.01, H(S): 0.99} + site-density: 2.72e-09 + +species: +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.778741479, 0.0174766835, -2.78340904e-05, 3.04970804e-08, -1.22393068e-11, + -9825.22852, 13.7221947] + - [1.68347883, 0.0102372356, -3.87512864e-06, 6.78558487e-10, -4.50342312e-14, + -1.00807871e+04, 9.62339497] +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7837135, -3.0233634e-03, 9.9492751e-06, -9.8189101e-09, 3.3031825e-12, + -1063.8107, 3.6416345] + - [3.6122139, 7.4853166e-04, -1.9820647e-07, 3.3749008e-11, -2.3907374e-15, + -1197.8151, 3.6703307] +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.26245165, 1.51194085e-03, -3.88175522e-06, 5.58194424e-09, -2.47495123e-12, + -1.43105391e+04, 4.84889698] + - [3.02507806, 1.44268852e-03, -5.63082779e-07, 1.01858133e-10, -6.91095156e-15, + -1.42683496e+04, 6.10821772] +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.27572465, 9.92207229e-03, -1.04091132e-05, 6.86668678e-09, -2.11728009e-12, + -4.83731406e+04, 10.188488] + - [4.45362282, 3.14016873e-03, -1.27841054e-06, 2.39399667e-10, -1.66903319e-14, + -4.89669609e+04, -0.955395877] +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3553514, 5.0136144e-04, -2.3006908e-07, -4.7905324e-10, 4.8522585e-13, + -1019.1626, -3.5477228] + - [3.0667095, 5.7473755e-04, 1.3938319e-08, -2.5483518e-11, 2.9098574e-15, + -865.47412, -1.7798424] +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1677234, -1.811497e-03, 5.9471288e-06, -4.8692021e-09, 1.5291991e-12, + -3.0289969e+04, -0.73135474] + - [2.6110472, 3.156313e-03, -9.2985438e-07, 1.3331538e-10, -7.4689351e-15, + -2.9868167e+04, 7.2091268] +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.37498, 4.3660006] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.37502, 4.3660006] +- name: PT(S) + composition: {Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: H(S) + composition: {H: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-1.3029877, 5.4173199e-03, 3.1277972e-07, -3.2328533e-09, 1.136282e-12, + -4227.7075, 5.8743238] + - [1.0696996, 1.543223e-03, -1.5500922e-07, -1.6573165e-10, 3.8359347e-14, + -5054.6128, -7.1555238] +- name: H2O(S) + composition: {O: 1, H: 2, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.7651553, 0.013315115, 1.0127695e-06, -7.1820083e-09, 2.2813776e-12, + -3.6398055e+04, 12.098145] + - [2.5803051, 4.9570827e-03, -4.6894056e-07, -5.2633137e-10, 1.1998322e-13, + -3.8302234e+04, -17.406322] +- name: OH(S) + composition: {O: 1, H: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.0340881, 9.3662683e-03, 6.6275214e-07, -5.2074887e-09, 1.7088735e-12, + -2.5319949e+04, 8.9863186] + - [1.8249973, 3.2501565e-03, -3.1197541e-07, -3.4603206e-10, 7.9171472e-14, + -2.6685492e+04, -12.280891] +- name: CO(S) + composition: {C: 1, O: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [4.8907466, 6.8134235e-05, 1.9768814e-07, 1.2388669e-09, -9.0339249e-13, + -3.2297836e+04, -17.453161] + - [4.7083778, 9.6037297e-04, -1.1805279e-07, -7.6883826e-11, 1.8232e-14, + -3.2311723e+04, -16.719593] +- name: CO2(S) + composition: {C: 1, O: 2, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.469, 6.2662e-03, 0.0, 0.0, 0.0, -5.04587e+04, -4.555] + - [0.469, 6.266e-03, 0.0, 0.0, 0.0, -5.04587e+04, -4.555] +- name: CH3(S) + composition: {C: 1, H: 3, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.2919217, 7.2675603e-03, 9.8179476e-07, -2.0471294e-09, 9.0832717e-14, + -2574.561, -1.1983037] + - [3.0016165, 5.4084505e-03, -4.0538058e-07, -5.3422466e-10, 1.1451887e-13, + -3275.2722, -10.965984] +- name: CH2(S) + composition: {C: 1, H: 2, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-0.14876404, 5.1396289e-03, 1.1211075e-06, -8.2755452e-10, -4.4572345e-13, + 1.08787e+04, 5.7451882] + - [0.74076122, 4.8032533e-03, -3.2825633e-07, -4.7779786e-10, 1.0073452e-13, + 1.0443752e+04, 0.40842086] +- name: CH(S) + composition: {C: 1, H: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.84157485, 1.309538e-03, 2.8464575e-07, 6.3862904e-10, -4.2766658e-13, + 2.2332801e+04, 1.1452305] + - [-4.8242472e-03, 3.0446239e-03, -1.6066099e-07, -2.90417e-10, 5.7999924e-14, + 2.2595219e+04, 5.6677818] +- name: C(S) + composition: {C: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.58924019, 2.5012842e-03, -3.4229498e-07, -1.8994346e-09, 1.0190406e-12, + 1.0236923e+04, 2.1937017] + - [1.5792824, 3.6528701e-04, -5.0657672e-08, -3.4884855e-11, 8.8089699e-15, + 9953.5752, -3.0240495] +- name: O(S) + composition: {O: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-0.94986904, 7.4042305e-03, -1.0451424e-06, -6.112042e-09, 3.3787992e-12, + -1.3209912e+04, 3.6137905] + - [1.945418, 9.1761647e-04, -1.1226719e-07, -9.9099624e-11, 2.4307699e-14, + -1.4005187e+04, -11.531663] + +reactions: +- equation: H2 + 2 PT(S) => 2 H(S) # Reaction 1 + sticking-coefficient: {A: 0.046, b: 0, Ea: 0} + coverage-dependencies: + PT(S): {a: 0.0, m: -1.0, E: 0.0} +- equation: O2 + 2 PT(S) => 2 O(S) # Reaction 2 + rate-constant: {A: 1.89e+21, b: -0.5, Ea: 0} +- equation: CH4 + 2 PT(S) => CH3(S) + H(S) # Reaction 3 + sticking-coefficient: {A: 9.0e-04, b: 0.0, Ea: 7.2e+04} +- equation: CH4 + PT(S) + O(S) => CH3(S) + OH(S) # Reaction 4 + rate-constant: {A: 5.0e+18, b: 0.7, Ea: 4.2e+04} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: 8000} +- equation: CH4 + PT(S) + OH(S) => CH3(S) + H2O(S) # Reaction 5 + sticking-coefficient: {A: 1.0, b: 0.0, Ea: 1.0e+04} +- equation: H2O + PT(S) => H2O(S) # Reaction 6 + sticking-coefficient: {A: 0.75, b: 0, Ea: 0} +- equation: CO2 + PT(S) => CO2(S) # Reaction 7 + sticking-coefficient: {A: 5.0e-03, b: 0, Ea: 0} +- equation: CO + PT(S) => CO(S) # Reaction 8 + sticking-coefficient: {A: 0.84, b: 0, Ea: 0} +- equation: 2 H(S) => H2 + 2 PT(S) # Reaction 9 + rate-constant: {A: 3.7e+21, b: 0, Ea: 67400} + coverage-dependencies: + H(S): {a: 0.0, m: 0.0, E: -1.0e+04} +- equation: 2 O(S) => O2 + 2 PT(S) # Reaction 10 + rate-constant: {A: 3.7e+21, b: 0, Ea: 235500} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: -1.883e+05} +- equation: H2O(S) => H2O + PT(S) # Reaction 11 + rate-constant: {A: 4.5e+12, b: 0, Ea: 41800} +- equation: CO(S) => CO + PT(S) # Reaction 12 + rate-constant: {A: 1.0e+15, b: 0, Ea: 146000} + coverage-dependencies: + CO(S): {a: 0.0, m: 0.0, E: -3.3e+04} +- equation: CO2(S) => CO2 + PT(S) # Reaction 13 + rate-constant: {A: 1.0e+13, b: 0, Ea: 27100} +- equation: C(S) + O(S) => CO(S) + PT(S) # Reaction 14 + rate-constant: {A: 3.7e+19, b: 0, Ea: 0} +- equation: CO(S) + PT(S) => C(S) + O(S) # Reaction 15 + rate-constant: {A: 3.7e+19, b: 0, Ea: 236500} + coverage-dependencies: + CO(S): {a: 0.0, m: 0.0, E: -33000} +- equation: CO(S) + O(S) => CO2(S) + PT(S) # Reaction 16 + rate-constant: {A: 3.7e+21, b: 0, Ea: 117600} + coverage-dependencies: + CO(S): {a: 0.0, m: 0.0, E: -33000} +- equation: CO2(S) + PT(S) => CO(S) + O(S) # Reaction 17 + rate-constant: {A: 3.7e+19, b: 0, Ea: 173300} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: 94100} +- equation: CO(S) + OH(S) => CO2(S) + H(S) # Reaction 18 + rate-constant: {A: 1.0e+19, b: 0, Ea: 38700} + coverage-dependencies: + CO(S): {a: 0.0, m: 0.0, E: -30000} +- equation: CO2(S) + H(S) => CO(S) + OH(S) # Reaction 19 + rate-constant: {A: 1.0e+19, b: 0, Ea: 8400} +- equation: CH3(S) + PT(S) => CH2(S) + H(S) # Reaction 20 + rate-constant: {A: 1.26e+22, b: 0, Ea: 70300} +- equation: CH2(S) + H(S) => CH3(S) + PT(S) # Reaction 21 + rate-constant: {A: 3.09e+22, b: 0, Ea: 0} + coverage-dependencies: + H(S): {a: 0.0, m: 0.0, E: -2800} +- equation: CH2(S) + PT(S) => CH(S) + H(S) # Reaction 22 + rate-constant: {A: 7.31e+22, b: 0, Ea: 58900} + coverage-dependencies: + C(S): {a: 0.0, m: 0.0, E: 50000} +- equation: CH(S) + H(S) => CH2(S) + PT(S) # Reaction 23 + rate-constant: {A: 3.09e+22, b: 0, Ea: 0} + coverage-dependencies: + H(S): {a: 0.0, m: 0.0, E: -2800} +- equation: CH(S) + PT(S) => C(S) + H(S) # Reaction 24 + rate-constant: {A: 3.09e+22, b: 0, Ea: 0} + coverage-dependencies: + H(S): {a: 0.0, m: 0.0, E: -2800} +- equation: C(S) + H(S) => CH(S) + PT(S) # Reaction 25 + rate-constant: {A: 1.25e+22, b: 0, Ea: 138000} +- equation: H(S) + O(S) => OH(S) + PT(S) # Reaction 26 + rate-constant: {A: 1.28e+21, b: 0, Ea: 11200} +- equation: OH(S) + PT(S) => H(S) + O(S) # Reaction 27 + rate-constant: {A: 7.39e+19, b: 0, Ea: 77300} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: -73200} +- equation: H2O(S) + PT(S) => H(S) + OH(S) # Reaction 28 + rate-constant: {A: 1.15e+19, b: 0, Ea: 101400} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: 167300} +- equation: 2 OH(S) => H2O(S) + O(S) # Reaction 29 + rate-constant: {A: 7.4e+20, b: 0, Ea: 74000} +- equation: H2O(S) + O(S) => 2 OH(S) # Reaction 30 + rate-constant: {A: 1.0e+20, b: 0, Ea: 43100} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: 240600} +- equation: H2 + C(S) => CH2(S) # Reaction 31 + sticking-coefficient: {A: 0.04, b: 0, Ea: 29700} + coverage-dependencies: + C(S): {a: 0.0, m: 0.0, E: 4600} +- equation: CH2(S) => C(S) + H2 # Reaction 32 + rate-constant: {A: 7.69e+13, b: 0, Ea: 25100} + coverage-dependencies: + C(S): {a: 0.0, m: 0.0, E: 50000} +- equation: H(S) + OH(S) => H2O(S) + PT(S) # Reaction 33 + rate-constant: {A: 2.04e+21, b: 0, Ea: 66220} +- equation: CH3(S) + H(S) => CH4 + 2 PT(S) # Reaction 34 + rate-constant: {A: 3.3e+21, b: 0, Ea: 50000} + coverage-dependencies: + H(S): {a: 0.0, m: 0.0, E: -2800} +- equation: CH3(S) + H2O(S) => CH4 + OH(S) + PT(S) # Reaction 35 + rate-constant: {A: 3.7e+21, b: 0, Ea: 110600} +- equation: CH3(S) + OH(S) => CH4 + O(S) + PT(S) # Reaction 36 + rate-constant: {A: 3.7e+21, b: 0, Ea: 87900} diff --git a/data/nDodecane_Reitz.yaml b/data/nDodecane_Reitz.yaml new file mode 100644 index 0000000000..5107dead4e --- /dev/null +++ b/data/nDodecane_Reitz.yaml @@ -0,0 +1,2720 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:08 -0500 +input-files: [nDodecane_Reitz.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: nDodecane_RK + thermo: Redlich-Kwong + elements: [H, C, O, N] + species: [c12h26, o2, n2, co2, h2o, co, h2, oh, h2o2, ho2, h, o, ch3o, + ch2o, hco, ch2, ch3, ch4, c2h2, c2h3, c12h25, c12h25o2, c12ket, c10h21, + c10h21o2, c10ket2-1, c7h15-2, c7h15o2, nc7ket23, c7h15o2h, c7h14ooh, + o2c7h14ooh, c7h15cho, c7h15co, c6h13cho, c6h13co, c6h13, c6h13o2, c6h13o, + c6h12, c6h12ooh, c6h12ooho2, c6ket24, c6h12o, c6h112-4, c6h11o2-4, c5h11, + c5h10, c5h9, c4h9co, c4h9, c4h9o2, c4h8ooh, c4h8ooho2, c4ket23, c4h8, + c4h7, c4h7o, c3h7cho, c3h7, c3h6, c3h5, c3h7o2, c3h6ooh, c3h7o, c3h6cho, + c2h5cho, c2h5co, c2h3cho, c2h4, c2h5, ch3o2, ch2co, ch2cho, ch3co, ch3cho, + ch3oh, ch2oh, ch3oco, hcco, c2h, c3h2, c3h3, c4h2, c4h3, c4h4, c4h5, + c5h5, c6h5o, A1-, A1c2h-, A1c2h, A1c2h3, A2-, A2r5, A3-, A1, A2, A3, + A4] + kinetics: gas + reactions: all + state: + T: 300.0 + P: 1.01325e+05 +- name: nDodecane_IG + thermo: ideal-gas + elements: [H, C, O, N] + species: [c12h26, o2, n2, co2, h2o, co, h2, oh, h2o2, ho2, h, o, ch3o, + ch2o, hco, ch2, ch3, ch4, c2h2, c2h3, c12h25, c12h25o2, c12ket, c10h21, + c10h21o2, c10ket2-1, c7h15-2, c7h15o2, nc7ket23, c7h15o2h, c7h14ooh, + o2c7h14ooh, c7h15cho, c7h15co, c6h13cho, c6h13co, c6h13, c6h13o2, c6h13o, + c6h12, c6h12ooh, c6h12ooho2, c6ket24, c6h12o, c6h112-4, c6h11o2-4, c5h11, + c5h10, c5h9, c4h9co, c4h9, c4h9o2, c4h8ooh, c4h8ooho2, c4ket23, c4h8, + c4h7, c4h7o, c3h7cho, c3h7, c3h6, c3h5, c3h7o2, c3h6ooh, c3h7o, c3h6cho, + c2h5cho, c2h5co, c2h3cho, c2h4, c2h5, ch3o2, ch2co, ch2cho, ch3co, ch3cho, + ch3oh, ch2oh, ch3oco, hcco, c2h, c3h2, c3h3, c4h2, c4h3, c4h4, c4h5, + c5h5, c6h5o, A1-, A1c2h-, A1c2h, A1c2h3, A2-, A2r5, A3-, A1, A2, A3, + A4] + kinetics: gas + reactions: all + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: c12h26 + composition: {C: 12, H: 26} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1391.0, 5000.0] + data: + - [-2.62181594, 0.147237711, -9.43970271e-05, 3.07441268e-08, -4.0360223e-12, + -4.00654253e+04, 50.0994626] + - [38.5095037, 0.0563550048, -1.914932e-05, 2.96024862e-09, -1.7124415e-13, + -5.48843465e+04, -172.670922] + equation-of-state: + model: Redlich-Kwong + a: [1.80382e+14, 0] + b: 259.6081315 + note: -therm +- name: o2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13, + -1005.249, 6.034738] + - [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15, + -1233.93, 3.189166] + equation-of-state: + model: Redlich-Kwong + a: [1.74102e+12, 0] + b: 22.08100907 + note: '121386' +- name: n2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12, + -1020.9, 3.950372] + - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15, + -922.7977, 5.980528] + equation-of-state: + model: Redlich-Kwong + a: [1.55976e+12, 0] + b: 26.81724983 + note: '121286' +- name: co2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.275725, 9.922072e-03, -1.040911e-05, 6.866687e-09, -2.11728e-12, + -4.837314e+04, 10.18849] + - [4.453623, 3.140169e-03, -1.278411e-06, 2.393997e-10, -1.669033e-14, + -4.896696e+04, -0.9553959] + equation-of-state: + model: Redlich-Kwong + a: [6.45449e+12, 0] + b: 29.65304882 + note: '121286' +- name: h2o + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12, + -3.020811e+04, 2.590233] + - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15, + -2.989921e+04, 6.862817] + equation-of-state: + model: Redlich-Kwong + a: [1.42674e+13, 0] + b: 21.12705912 + note: '-20387' +- name: co + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.262452, 1.511941e-03, -3.881755e-06, 5.581944e-09, -2.474951e-12, + -1.431054e+04, 4.848897] + - [3.025078, 1.442689e-03, -5.630828e-07, 1.018581e-10, -6.910952e-15, + -1.426835e+04, 6.108218] + equation-of-state: + model: Redlich-Kwong + a: [1.73552e+12, 0] + b: 27.45632244 + note: '121286' +- name: h2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, + -1012.521, -3.294094] + - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15, + -835.034, -1.35511] + equation-of-state: + model: Redlich-Kwong + a: [1.43319e+11, 0] + b: 18.42802577 + note: '121286' +- name: oh + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1357.0, 5000.0] + data: + - [3.43586219, 2.02235804e-04, -1.13546412e-07, 2.42445149e-10, -7.43651031e-14, + 3743.21252, 2.45014127] + - [2.62599754, 1.31992406e-03, -3.5972467e-07, 4.256308e-11, -1.82048016e-15, + 4120.85374, 7.10667307] + equation-of-state: + model: Redlich-Kwong + a: [4.77552e+11, 0] + b: 10.72986231 + note: -therm +- name: h2o2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12, + -1.766315e+04, 6.785363] + - [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14, + -1.800696e+04, 0.501137] + equation-of-state: + model: Redlich-Kwong + a: [1.46652e+12, 0] + b: 21.27344867 + note: '120186' +- name: ho2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1390.0, 5000.0] + data: + - [3.18310656, 3.6676795e-03, -9.32385122e-07, -3.25852919e-10, 1.51139912e-13, + 809.181013, 8.39371099] + - [4.10547423, 2.38452835e-03, -8.06347989e-07, 1.24191723e-10, -7.16400108e-15, + 398.127689, 3.12515836] + equation-of-state: + model: Redlich-Kwong + a: [1.46652e+12, 0] + b: 21.27344867 + note: -therm +- name: h + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + equation-of-state: + model: Redlich-Kwong + a: [1.32125e+11, 0] + b: 17.63395812 + note: '120186' +- name: o + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13, + 2.914764e+04, 2.963995] + - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16, + 2.92308e+04, 4.920308] + equation-of-state: + model: Redlich-Kwong + a: [4.74173e+11, 0] + b: 10.69952492 + note: '120186' +- name: ch3o + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.075611e-12, + 978.6011, 13.15218] + - [3.7708, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, + 127.8325, 2.929575] + equation-of-state: + model: Redlich-Kwong + a: [2.24405e+13, 0] + b: 47.07629651 + note: '121686' +- name: ch2o + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.652731, 0.01263144, -1.888168e-05, 2.050031e-08, -8.413237e-12, + -1.48654e+04, 13.78482] + - [2.995606, 6.681321e-03, -2.628955e-06, 4.737153e-10, -3.212517e-14, + -1.532037e+04, 6.912572] + equation-of-state: + model: Redlich-Kwong + a: [1.45941e+13, 0] + b: 44.02007684 + note: '121286' +- name: hco + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.89833, 6.199147e-03, -9.623084e-06, 1.089825e-08, -4.574885e-12, + 4159.922, 8.983614] + - [3.557271, 3.345573e-03, -1.335006e-06, 2.470573e-10, -1.713851e-14, + 3916.324, 5.552299] + equation-of-state: + model: Redlich-Kwong + a: [1.63983e+13, 0] + b: 23.81859345 + note: '121286' +- name: ch2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 4000.0] + data: + - [3.762237, 1.159819e-03, 2.489585e-07, 8.800836e-10, -7.332435e-13, + 4.536791e+04, 1.712578] + - [3.636408, 1.933057e-03, -1.687016e-07, -1.009899e-10, 1.808256e-14, + 4.534134e+04, 2.156561] + equation-of-state: + model: Redlich-Kwong + a: [2.75581e+12, 0] + b: 19.7057265 + note: '120186' +- name: ch3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.430443, 0.0111241, -1.68022e-05, 1.621829e-08, -5.864953e-12, 1.642378e+04, + 6.789794] + - [2.844052, 6.137974e-03, -2.230345e-06, 3.785161e-10, -2.452159e-14, + 1.643781e+04, 5.452697] + equation-of-state: + model: Redlich-Kwong + a: [3.2756e+11, 0] + b: 8.794496085 + note: '121286' +- name: ch4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.7787415, 0.01747668, -2.783409e-05, 3.049708e-08, -1.223931e-11, + -9825.229, 13.72219] + - [1.683479, 0.01023724, -3.875129e-06, 6.785585e-10, -4.503423e-14, + -1.008079e+04, 9.623395] + equation-of-state: + model: Redlich-Kwong + a: [3.22224e+12, 0] + b: 29.84830308 + note: '121286' +- name: c2h2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.013562, 0.01519045, -1.616319e-05, 9.078992e-09, -1.912746e-12, + 2.612444e+04, 8.805378] + - [4.43677, 5.376039e-03, -1.912817e-06, 3.286379e-10, -2.15671e-14, + 2.566766e+04, -2.800338] + equation-of-state: + model: Redlich-Kwong + a: [7.94927e+12, 0] + b: 35.63805955 + note: '121386' +- name: c2h3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.459276, 7.371476e-03, 2.109873e-06, -1.321642e-09, -1.184784e-12, + 3.335225e+04, 11.5562] + - [5.933468, 4.017746e-03, -3.96674e-07, -1.441267e-10, 2.378644e-14, + 3.185435e+04, -8.530313] + equation-of-state: + model: Redlich-Kwong + a: [6.61037e+12, 0] + b: 32.28886341 + note: '-12787' +- name: c12h25 + composition: {C: 12, H: 25} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1385.0, 5000.0] + data: + - [-1.36787089, 0.137355348, -8.24076158e-05, 2.36421562e-08, -2.47435932e-12, + -1.67660539e+04, 48.3521895] + - [37.9688268, 0.0538719464, -1.82171263e-05, 2.80774503e-09, -1.6210842e-13, + -3.12144988e+04, -165.805933] + 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38.3378935] + - [20.6212979, 0.0293505832, -1.0067552e-05, 1.56583919e-09, -9.09553875e-14, + -2.47150564e+04, -80.6250183] + equation-of-state: + model: Redlich-Kwong + a: [7.94158e+13, 0] + b: 128.48674 + note: -therm +- name: c6h12 + composition: {C: 6, H: 12} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1390.0, 5000.0] + data: + - [-0.83781052, 0.0664334712, -4.08801772e-05, 1.27558015e-08, -1.60665165e-12, + -8863.47329, 32.77852] + - [17.3616148, 0.0271634902, -9.25249439e-06, 1.43247725e-09, -8.29472521e-14, + -1.55509547e+04, -66.1857343] + equation-of-state: + model: Redlich-Kwong + a: [5.45317e+13, 0] + b: 115.9200223 +- name: c6h12ooh + composition: {C: 6, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1388.0, 5000.0] + data: + - [1.85329157, 0.0761266828, -4.81366962e-05, 1.46689377e-08, -1.66417799e-12, + -1.28193912e+04, 26.3309672] + - [24.2454253, 0.0272458345, -9.19656773e-06, 1.4159862e-09, -8.17044423e-14, + -2.08564674e+04, 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O: 1} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 4000.0] + data: + - [2.862628, 0.01001527, -5.285436e-07, -5.13854e-09, 2.246041e-12, + -3349.679, 10.39794] + - [6.32752, 3.608271e-03, -3.201547e-07, -1.93875e-10, 3.509705e-14, + -4474.509, -8.329366] + equation-of-state: + model: Redlich-Kwong + a: [2.24405e+13, 0] + b: 47.07629651 + note: '120186' +- name: ch3oco + composition: {C: 2, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1601.0, 5000.0] + data: + - [4.16215406, 0.0138037511, -3.08486109e-07, -4.56430814e-09, 1.46909632e-12, + -2.0962703e+04, 8.54235619] + - [9.73659803, 7.42432713e-03, -2.65641779e-06, 4.25031143e-10, -2.51824924e-14, + -2.3551245e+04, -23.7360013] + equation-of-state: + model: Redlich-Kwong + a: [4.31129e+13, 0] + b: 72.77314992 +- name: hcco + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4000.0] + data: + - [5.047965, 4.453478e-03, 2.268283e-07, -1.482095e-09, 2.250742e-13, + 1.965892e+04, 0.4818439] + - [6.758073, 2.0004e-03, -2.027607e-07, -1.041132e-10, 1.965165e-14, + 1.901513e+04, -9.071262] + equation-of-state: + model: Redlich-Kwong + a: [2.21276e+13, 0] + b: 52.05093394 + note: '-32387' +- name: c2h + composition: {H: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.90180321, 0.0132859725, -2.80508233e-05, 2.89300812e-08, -1.0744693e-11, + 6.7117117e+04, 6.17234595] + - [3.66459586, 3.82189487e-03, -1.36509398e-06, 2.13253692e-10, -1.23098939e-14, + 6.72238503e+04, 3.91355399] + equation-of-state: + model: Redlich-Kwong + a: [2.69817e+13, 0] + b: 93.92760616 + note: ethynylradt07/00 +- name: c3h2 + composition: {C: 3, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.18167129, -3.37611741e-04, 3.95343765e-05, -5.49792422e-08, 2.2833524e-11, + 5.61816758e+04, 9.06482468] + - [5.69445684, 6.53821901e-03, -2.35907266e-06, 3.82037384e-10, -2.2922746e-14, + 5.49264274e+04, -6.96163733] + equation-of-state: + model: Redlich-Kwong + a: [1.94361e+13, 0] + b: 51.64190927 +- name: c3h3 + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.35110927, 0.0327411223, -4.73827135e-05, 3.76309808e-08, -1.18540923e-11, + 3.9266377e+04, 15.2058924] + - [7.1422188, 7.61902005e-03, -2.6745995e-06, 4.24914801e-10, -2.51475415e-14, + 3.80693414e+04, -12.5848435] + equation-of-state: + model: Redlich-Kwong + a: [1.63718e+13, 0] + b: 43.72877785 +- name: c4h2 + composition: {C: 4, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.39518508, 0.051955813, -9.1786616e-05, 8.0523929e-08, -2.6917088e-11, + 5.1451709e+04, 20.969101] + - [8.6670035, 6.7166371e-03, -2.3544995e-06, 3.7383079e-10, -2.2118914e-14, + 4.9856933e+04, -21.114205] + equation-of-state: + model: Redlich-Kwong + a: [2.25395e+13, 0] + b: 56.18454837 +- name: c4h3 + composition: {C: 4, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.355612, 0.032820366, -3.5109366e-05, 2.0636321e-08, -5.0605436e-12, + 6.3911547e+04, 18.002588] + - [8.1544113, 8.45333e-03, -2.2554141e-06, 3.0141167e-10, -1.6387794e-14, + 6.2419848e+04, -15.504528] + equation-of-state: + model: Redlich-Kwong + a: [2.41062e+13, 0] + b: 60.75021074 +- name: c4h4 + composition: {C: 4, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.5192467, 0.029964752, -1.9455949e-05, 3.983732e-09, 6.4256348e-13, + 3.4997141e+04, 16.783657] + - [6.3549404, 0.015122039, -5.7226539e-06, 9.8267505e-10, -6.3638168e-14, + 3.3896547e+04, -7.4671631] + equation-of-state: + model: Redlich-Kwong + a: [2.70968e+13, 0] + b: 66.59007064 + note: '-----0' +- name: c4h5 + composition: {H: 5, C: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.41575788, 0.0136823548, 1.7653317e-05, -3.06168262e-08, 1.27850098e-11, + 3.47871254e+04, 6.39669972] + - [7.62618778, 0.0147321922, -5.22511622e-06, 8.36085367e-10, -4.97358383e-14, + 3.33816425e+04, -12.6664026] + equation-of-state: + model: Redlich-Kwong + a: [2.63939e+13, 0] + b: 65.77513207 + note: 2-buyn-1ylt10/06 +- name: c5h5 + composition: {H: 5, C: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.95902849, 0.031396777, 2.672405e-05, -6.8942183e-08, 3.3301983e-11, + 3.0779441e+04, 29.07278] + - [10.844072, 0.015392831, -5.5630422e-06, 9.018944e-10, -5.4156619e-14, + 2.6950886e+04, -35.254983] + equation-of-state: + model: Redlich-Kwong + a: [3.2954e+13, 0] + b: 74.39744287 + note: cyt12/89 +- name: c6h5o + composition: {H: 5, C: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.466204455, 0.0413443975, 1.32412991e-05, -5.72872769e-08, 2.89763707e-11, + 4778.58391, 27.6990274] + - [13.722172, 0.0174688771, -6.3550452e-06, 1.03492308e-09, -6.23410504e-14, + 287.274751, -48.818168] + equation-of-state: + model: Redlich-Kwong + a: [6.11711e+13, 0] + b: 81.55556057 + note: phenoxyt05/02 +- name: A1- + composition: {H: 5, C: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.210306633, 0.0204745507, 5.89743006e-05, -1.01534255e-07, 4.4710566e-11, + 3.95468722e+04, 25.2910455] + - [10.8444762, 0.0173212473, -6.29233249e-06, 1.02369961e-09, -6.16216828e-14, + 3.55598475e+04, -35.3735134] + equation-of-state: + model: Redlich-Kwong + a: [4.52523e+13, 0] + b: 82.7907921 + note: phenylradt04/02 +- name: A1c2h- + composition: {H: 5, C: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-4.4495859, 0.076995067, -6.6617038e-05, 2.5038682e-08, -1.9756601e-12, + 6.5225926e+04, 44.427948] + - [12.359501, 0.025453357, -1.0606554e-05, 1.8914603e-09, -1.0630622e-13, + 6.0930461e+04, -40.900208] + equation-of-state: + model: Redlich-Kwong + a: [7.38202e+13, 0] + b: 107.2339273 + note: c6h4cchh6w/94 +- name: A1c2h + composition: {H: 6, C: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.74707918, 0.0778284438, -6.69709932e-05, 2.37972496e-08, -8.43279765e-13, + 3.61131008e+04, 35.4221257] + - [16.3582907, 0.0211974105, -7.65817215e-06, 1.24134505e-09, -7.4532796e-14, + 3.1037534e+04, -62.2520227] + equation-of-state: + model: Redlich-Kwong + a: [7.38202e+13, 0] + b: 107.2339273 + note: c6h5ccht12/06 +- name: A1c2h3 + composition: {H: 8, C: 8} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [-10.717708, 0.12666725, -1.7762493e-04, 1.4344049e-07, -4.7616577e-11, + 1.6597133e+04, 71.526331] + - [16.139277, 0.024210847, -7.2678359e-06, 1.1392276e-09, -7.2984881e-14, + 1.0249251e+04, -61.169437] + equation-of-state: + model: Redlich-Kwong + a: [7.57654e+13, 0] + b: 120.4713457 + note: t12/94 +- name: A2- + composition: {H: 7, C: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1.89559772, 0.058307729, 2.79388931e-05, -9.14375172e-08, 4.46422302e-11, + 4.55409775e+04, 35.2453263] + - [18.3535073, 0.0277474314, -1.00885968e-05, 1.64229575e-09, -9.89002001e-14, + 3.89261241e+04, -74.897815] + equation-of-state: + model: Redlich-Kwong + a: [1.17857e+14, 0] + b: 140.2420796 + note: naphtylradt7/98 +- name: A2r5 + composition: {H: 8, C: 12} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.81264181, 0.0704681002, 3.15341955e-05, -1.05176189e-07, 5.08713845e-11, + 2.88462829e+04, 37.5755975] + - [19.3183637, 0.0390205238, -1.63352587e-05, 3.10041991e-09, -2.19199281e-13, + 2.15445149e+04, -83.2372261] + equation-of-state: + model: Redlich-Kwong + a: [1.65468e+14, 0] + b: 176.585704 + note: acenaphtht12/00 +- name: A3- + composition: {H: 9, C: 14} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [-10.8929968, 0.141537035, -1.14205532e-04, 3.57710437e-08, 0.0, 5.21136455e+04, + 73.7137024] + - [26.8173412, 0.0376935761, -1.45586251e-05, 2.584868e-09, -1.73198001e-13, + 4.14405846e+04, -121.547559] + equation-of-state: + model: Redlich-Kwong + a: [2.19932e+14, 0] + b: 205.3538241 + note: 4-phenantrt11/07 +- name: A1 + composition: {H: 6, C: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.504818632, 0.0185020642, 7.38345881e-05, -1.18135741e-07, 5.07210429e-11, + 8552.47913, 21.6412893] + - [11.0809576, 0.0207176746, -7.52145991e-06, 1.22320984e-09, -7.36091279e-14, + 4306.41035, -40.041331] + equation-of-state: + model: Redlich-Kwong + a: [4.52523e+13, 0] + b: 82.7907921 + note: benzeneg6/01 +- name: A2 + composition: {H: 8, C: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1.04919475, 0.0462970781, 7.07591636e-05, -1.38408111e-07, 6.20475407e-11, + 1.59848987e+04, 30.2121626] + - [18.6129884, 0.0304494175, -1.11224825e-05, 1.81615474e-09, -1.09601281e-13, + 8915.78988, -80.0230396] + equation-of-state: + model: Redlich-Kwong + a: [1.11864e+14, 0] + b: 133.3394554 + note: naphthalenet7/98 +- name: A3 + composition: {H: 10, C: 14} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.3646717, 0.085073271, 3.753111e-05, -1.2664499e-07, 6.1445705e-11, + 2.2019878e+04, 40.596218] + - [26.602474, 0.039769744, -1.4572026e-05, 2.3843296e-09, -1.4409548e-13, + 1.2132838e+04, -122.66672] + equation-of-state: + model: Redlich-Kwong + a: [2.19932e+14, 0] + b: 205.3538241 + note: phenanthret1/94 +- name: A4 + composition: {H: 10, C: 16} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-4.0420321, 0.091549657, 5.1443344e-05, -1.5276576e-07, 7.308753e-11, + 2.4094241e+04, 43.665312] + - [29.910014, 0.042668069, -1.5733834e-05, 2.5851725e-09, -1.566798e-13, + 1.2786491e+04, -141.86953] + equation-of-state: + model: Redlich-Kwong + a: [3.02221e+14, 0] + b: 256.4351144 + note: pyrenet10/96 + +reactions: +- equation: c12h26 + h => c12h25 + h2 # Reaction 1 + rate-constant: {A: 9.0e+05, b: 2.4, Ea: 4471.0} +- equation: c12h25 + h2 => c12h26 + h # Reaction 2 + rate-constant: {A: 3930.0, b: 2.7, Ea: 1.126e+04} +- equation: c12h26 + oh => c12h25 + h2o # Reaction 3 + rate-constant: {A: 4.7e+07, b: 1.6, Ea: -35.0} +- equation: c12h25 + h2o => c12h26 + oh # Reaction 4 + rate-constant: {A: 6.15e+05, b: 1.9, Ea: 2.191e+04} +- equation: c12h26 + o => c12h25 + oh # Reaction 5 + rate-constant: {A: 9.54e+04, b: 2.7, Ea: 2106.0} +- equation: c12h25 + oh => c12h26 + o # Reaction 6 + rate-constant: {A: 63.3, b: 3.0, Ea: 6798.0} +- equation: c12h26 + ho2 => c12h25 + h2o2 # Reaction 7 + rate-constant: {A: 3.51e+14, b: 0.0, Ea: 1.769e+04} +- equation: c12h25 + h2o2 => c12h26 + ho2 # Reaction 8 + rate-constant: {A: 4.35e+11, b: 0.0, Ea: 8165.0} +- equation: c12h26 + o2 => c12h25 + ho2 # Reaction 9 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.715e+04} +- equation: c12h25 + ho2 => c12h26 + o2 # Reaction 10 + rate-constant: {A: 1.1e+09, b: 0.7, Ea: -541.0} +- equation: c12h25 + o2 => c12h25o2 # Reaction 11 + rate-constant: {A: 1.55e+12, b: 0.0, Ea: 0.0} +- equation: c12h25o2 => c12h25 + o2 # Reaction 12 + rate-constant: {A: 1.36e+23, b: -2.4, Ea: 3.767e+04} +- equation: c12h25o2 + o2 <=> c12ket + oh # Reaction 13 + rate-constant: {A: 1.12e+14, b: 0.0, Ea: 1.9232712e+04} +- equation: c12ket => oh + ch2o + c10h21 + co # Reaction 14 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} +- equation: c12ket => oh + c3h6cho + c7h15cho # Reaction 15 + rate-constant: {A: 1.55e+16, b: 0.0, Ea: 4.16e+04} +- equation: c12ket => oh + c2h5co + c2h4 + c6h13cho # Reaction 16 + rate-constant: {A: 1.55e+16, b: 0.0, Ea: 4.16e+04} +- equation: c12h26 + ch3 => c12h25 + ch4 # Reaction 17 + rate-constant: {A: 2.71e+05, b: 2.3, Ea: 7287.0} +- equation: c12h25 + ch4 => c12h26 + ch3 # Reaction 18 + rate-constant: {A: 2140.0, b: 2.6, Ea: 1.455e+04} +- equation: c12h26 <=> c12h25 + h # Reaction 19 + rate-constant: {A: 1.94e+12, b: 0.67, Ea: 8.2e+04} +- equation: c12h26 <=> c10h21 + c2h5 # Reaction 20 + rate-constant: {A: 1.94e+12, b: 0.67, Ea: 8.2e+04} +- equation: c12h26 <=> c7h15-2 + c5h11 # Reaction 21 + rate-constant: {A: 1.94e+12, b: 0.67, Ea: 8.2e+04} +- equation: c12h26 <=> 2 c6h13 # Reaction 22 + rate-constant: {A: 1.94e+12, b: 0.67, Ea: 8.2e+04} +- equation: c12h25 <=> c2h4 + c10h21 # Reaction 23 + rate-constant: {A: 4.0e+15, b: 0.0, Ea: 3.5e+04} +- equation: c12h25 <=> c6h12 + c6h13 # Reaction 24 + rate-constant: {A: 4.0e+15, b: 0.0, Ea: 3.2e+04} +- equation: c12h25 <=> c5h10 + c7h15-2 # Reaction 25 + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 3.3e+04} +- equation: c10h21 + o2 => c10h21o2 # Reaction 26 + rate-constant: {A: 6.2e+11, b: 0.0, Ea: 0.0} +- equation: c10h21o2 => c10h21 + o2 # Reaction 27 + rate-constant: {A: 1.36e+23, b: -2.4, Ea: 3.767e+04} +- equation: c10h21o2 + o2 <=> c10ket2-1 + oh # Reaction 28 + rate-constant: {A: 1.45e+14, b: 0.0, Ea: 1.9232712e+04} +- equation: c10ket2-1 => oh + ch3co + c7h15cho # Reaction 29 + rate-constant: {A: 6.05e+15, b: 0.0, Ea: 4.16e+04} +- equation: c10ket2-1 => oh + c2h5co + c6h13cho # Reaction 30 + rate-constant: {A: 6.05e+15, b: 0.0, Ea: 4.16e+04} +- equation: c10h21 <=> c4h8 + c6h13 # Reaction 31 + rate-constant: {A: 4.0e+15, b: 0.0, Ea: 3.2e+04} +- equation: c10h21 <=> c5h10 + c5h11 # Reaction 32 + rate-constant: {A: 4.0e+15, b: 0.0, Ea: 3.3e+04} +- equation: c7h15cho + o2 => c7h15co + ho2 # Reaction 33 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.22e+04} +- equation: c7h15co + ho2 => c7h15cho + o2 # Reaction 34 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 4.0e+04} +- equation: c7h15cho + oh => c7h15co + h2o # Reaction 35 + rate-constant: {A: 2.69e+10, b: 0.8, Ea: -340.0} +- equation: c7h15co + h2o => c7h15cho + oh # Reaction 36 + rate-constant: {A: 1.74e+10, b: 0.8, Ea: 3.12e+04} +- equation: c7h15cho + o => c7h15co + oh # Reaction 37 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1790.0} +- equation: c7h15co + oh => c7h15cho + o # Reaction 38 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.9e+04} +- equation: c7h15cho + ho2 => c7h15co + h2o2 # Reaction 39 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} +- equation: c7h15co + h2o2 => c7h15cho + ho2 # Reaction 40 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} +- equation: c7h15cho + h => c7h15co + h2 # Reaction 41 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.0} +- equation: c7h15co + h2 => c7h15cho + h # Reaction 42 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 2.4e+04} +- equation: c7h15co => c7h15-2 + co # Reaction 43 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} +- equation: c7h15-2 + co => c7h15co # Reaction 44 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c7h15-2 <=> c4h9 + c3h6 # Reaction 45 + rate-constant: {A: 4.4e+16, b: -0.89, Ea: 3.013002e+04} +- equation: c7h15-2 <=> c4h8 + c3h7 # Reaction 46 + rate-constant: {A: 2.858e+10, b: 0.19, Ea: 2.290989e+04} +- equation: c7h15-2 + o2 => c7h15o2 # Reaction 47 + rate-constant: {A: 3.754e+12, b: 0.0, Ea: 0.0} +- equation: c7h15o2 => c7h15-2 + o2 # Reaction 48 + rate-constant: {A: 9.879e+21, b: -1.97, Ea: 3.785994e+04} +- equation: c7h15o2 + ho2 <=> c7h15o2h + o2 # Reaction 49 + rate-constant: {A: 8.75e+09, b: 0.0, Ea: -3275.1} +- equation: c7h15o2 + h2o2 => ho2 + c7h15o2h # Reaction 50 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 1.0e+04} +- equation: ho2 + c7h15o2h => c7h15o2 + h2o2 # Reaction 51 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: c7h15o2 => c7h14ooh # Reaction 52 + rate-constant: {A: 5.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: c7h14ooh => c7h15o2 # Reaction 53 + rate-constant: {A: 2.143e+09, b: -0.08, Ea: 8210.09} +- equation: c7h14ooh => oh + c3h7cho + c3h6 # Reaction 54 + rate-constant: {A: 1.6e+19, b: -1.49, Ea: 2.679995e+04} +- equation: c7h14ooh <=> c4h8 + c3h6 + ho2 # Reaction 55 + rate-constant: {A: 2.134e+16, b: -0.96, Ea: 2.479995e+04} +- equation: c7h14ooh + o2 => o2c7h14ooh # Reaction 56 + rate-constant: {A: 5.504e+12, b: 0.0, Ea: 0.0} +- equation: o2c7h14ooh => c7h14ooh + o2 # Reaction 57 + rate-constant: {A: 1.597e+21, b: -2.0, Ea: 3.652008e+04} +- equation: o2c7h14ooh => nc7ket23 + oh # Reaction 58 + rate-constant: {A: 1.375e+10, b: 0.0, Ea: 1.78499e+04} +- equation: nc7ket23 + oh => o2c7h14ooh # Reaction 59 + rate-constant: {A: 55.61, b: 1.94, Ea: 4.347992e+04} +- equation: nc7ket23 => ch3cho + c4h9co + oh # Reaction 60 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: c6h13cho + o2 => c6h13co + ho2 # Reaction 61 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.22e+04} +- equation: c6h13co + ho2 => c6h13cho + o2 # Reaction 62 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 4.0e+04} +- equation: c6h13cho + oh => c6h13co + h2o # Reaction 63 + rate-constant: {A: 2.69e+10, b: 0.8, Ea: -340.0} +- equation: c6h13co + h2o => c6h13cho + oh # Reaction 64 + rate-constant: {A: 1.74e+10, b: 0.8, Ea: 3.12e+04} +- equation: c6h13cho + o => c6h13co + oh # Reaction 65 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1790.0} +- equation: c6h13co + oh => c6h13cho + o # Reaction 66 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.9e+04} +- equation: c6h13cho + ho2 => c6h13co + h2o2 # Reaction 67 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} +- equation: c6h13co + h2o2 => c6h13cho + ho2 # Reaction 68 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} +- equation: c6h13cho + h => c6h13co + h2 # Reaction 69 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.0} +- equation: c6h13co + h2 => c6h13cho + h # Reaction 70 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 2.4e+04} +- equation: c6h13co => c6h13 + co # Reaction 71 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} +- equation: c6h13 + co => c6h13co # Reaction 72 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c6h13 + o2 <=> c6h13o2 # Reaction 73 + rate-constant: {A: 3.77e+13, b: 0.0, Ea: 0.0} +- equation: c6h13o2 <=> c6h12ooh # Reaction 74 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 2.085e+04} +- equation: c6h12ooh + o2 <=> c6h12ooho2 # Reaction 75 + rate-constant: {A: 1.05e+13, b: 0.0, Ea: 0.0} +- equation: c6h12ooho2 <=> c6ket24 + oh # Reaction 76 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 1.785e+04} +- equation: c6ket24 => ch2o + c4h9co + oh # Reaction 77 + rate-constant: {A: 5.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: c6h13 + ho2 => c6h13o + oh # Reaction 78 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c6h13o + oh => c6h13 + ho2 # Reaction 79 + rate-constant: {A: 3.073e+17, b: -1.15, Ea: 2.807e+04} +- equation: c6h13 + ch3o2 => c6h13o + ch3o # Reaction 80 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c6h13o + ch3o => c6h13 + ch3o2 # Reaction 81 + rate-constant: {A: 1.922e+16, b: -0.85, Ea: 3.231e+04} +- equation: c6h13o => c4h9 + ch3cho # Reaction 82 + rate-constant: {A: 2.365e+22, b: -2.61, Ea: 1.962e+04} +- equation: c4h9 + ch3cho => c6h13o # Reaction 83 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19e+04} +- equation: c6h13 => c3h6 + c3h7 # Reaction 84 + rate-constant: {A: 3.654e+19, b: -1.8, Ea: 3.017e+04} +- equation: c3h6 + c3h7 => c6h13 # Reaction 85 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 7200.0} +- equation: c6h13 + c6h13o2 => 2 c6h13o # Reaction 86 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 c6h13o => c6h13 + c6h13o2 # Reaction 87 + rate-constant: {A: 3.414e+15, b: -0.76, Ea: 3.142e+04} +- equation: c6h12ooh => c6h12o + oh # Reaction 88 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} +- equation: c6h12o + oh => c3h6 + c2h5co + h2o # Reaction 89 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c6h12o + ho2 => c3h6 + c2h5co + h2o2 # Reaction 90 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} +- equation: c6h13o2 + ch3o2 => c6h13o + ch3o + o2 # Reaction 91 + rate-constant: {A: 5.6e+16, b: -1.61, Ea: 1860.0} +- equation: 2 c6h13o2 => o2 + 2 c6h13o # Reaction 92 + rate-constant: {A: 5.6e+16, b: -1.61, Ea: 1860.0} +- equation: c6h13o2 => c6h12 + ho2 # Reaction 93 + rate-constant: {A: 5.044e+38, b: -8.11, Ea: 4.049e+04} +- equation: c6h12 + ho2 => c6h13o2 # Reaction 94 + rate-constant: {A: 2.876e+28, b: -5.77, Ea: 1.857e+04} +- equation: c6h12 <=> c2h5 + c4h7 # Reaction 95 + rate-constant: {A: 1.5e+15, b: 0.0, Ea: 7.1e+04} +- equation: c6h12 + oh => c4h9 + ch3cho # Reaction 96 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: -4000.0} +- equation: c6h12 + o => c4h9 + ch3co # Reaction 97 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1050.0} +- equation: c6h12 + h => c6h112-4 + h2 # Reaction 98 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 207.0} +- equation: c6h112-4 + h2 => c6h12 + h # Reaction 99 + rate-constant: {A: 4.384e+06, b: 2.1, Ea: 2.033e+04} +- equation: c6h12 + oh => c6h112-4 + h2o # Reaction 100 + rate-constant: {A: 6810.0, b: 2.64, Ea: -1919.0} +- equation: c6h112-4 + h2o => c6h12 + oh # Reaction 101 + rate-constant: {A: 1.554e+06, b: 2.38, Ea: 3.336e+04} +- equation: c6h12 + ch3 => c6h112-4 + ch4 # Reaction 102 + rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} +- equation: c6h112-4 + ch4 => c6h12 + ch3 # Reaction 103 + rate-constant: {A: 1252.0, b: 3.05, Ea: 2.46e+04} +- equation: c6h12 + ho2 => c6h112-4 + h2o2 # Reaction 104 + rate-constant: {A: 964.0, b: 2.55, Ea: 1.053e+04} +- equation: c6h112-4 + h2o2 => c6h12 + ho2 # Reaction 105 + rate-constant: {A: 1.609e+06, b: 1.96, Ea: 1.434e+04} +- equation: c6h112-4 + ho2 => c6h11o2-4 + oh # Reaction 106 + rate-constant: {A: 4.82e+12, b: 0.0, Ea: 0.0} +- equation: c6h11o2-4 + oh => c6h112-4 + ho2 # Reaction 107 + rate-constant: {A: 9.704e+15, b: -1.13, Ea: 1.579e+04} +- equation: c6h112-4 + ch3o2 => c6h11o2-4 + ch3o # Reaction 108 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: c6h11o2-4 + ch3o => c6h112-4 + ch3o2 # Reaction 109 + rate-constant: {A: 9.478e+17, b: -1.71, Ea: 2.056e+04} +- equation: c6h11o2-4 => c2h3cho + c3h7 # Reaction 110 + rate-constant: {A: 1.427e+20, b: -2.04, Ea: 1.123e+04} +- equation: c2h3cho + c3h7 => c6h11o2-4 # Reaction 111 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} +- equation: c6h11o2-4 => c2h5cho + c3h5 # Reaction 112 + rate-constant: {A: 2.346e+22, b: -2.58, Ea: 2.931e+04} +- equation: c2h5cho + c3h5 => c6h11o2-4 # Reaction 113 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} +- equation: c5h11 => c2h4 + c3h7 # Reaction 114 + rate-constant: {A: 1.603e+12, b: 0.451, Ea: 2.943e+04} +- equation: c2h4 + c3h7 => c5h11 # Reaction 115 + rate-constant: {A: 8800.0, b: 2.48, Ea: 6130.0} +- equation: c5h11 => c3h6 + c2h5 # Reaction 116 + rate-constant: {A: 6.115e+11, b: 0.635, Ea: 2.936e+04} +- equation: c3h6 + c2h5 => c5h11 # Reaction 117 + rate-constant: {A: 8800.0, b: 2.48, Ea: 6130.0} +- equation: c5h11 => c5h10 + h # Reaction 118 + rate-constant: {A: 3.988e+11, b: 0.41, Ea: 3.522e+04} +- equation: c5h10 + h => c5h11 # Reaction 119 + rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2620.0} +- equation: c5h10 => c2h5 + c3h5 # Reaction 120 + rate-constant: {A: 9.864e+21, b: -2.086, Ea: 7.506e+04} +- equation: c2h5 + c3h5 => c5h10 # Reaction 121 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: -596.0} +- equation: c5h10 => ch3 + c4h7 # Reaction 122 + rate-constant: {A: 6.486e+19, b: -1.367, Ea: 7.632e+04} +- equation: ch3 + c4h7 => c5h10 # Reaction 123 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: -596.0} +- equation: c5h10 + h => c5h9 + h2 # Reaction 124 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 207.0} +- equation: c5h9 + h2 => c5h10 + h # Reaction 125 + rate-constant: {A: 3.096e+05, b: 2.53, Ea: 2.032e+04} +- equation: c5h10 + o => c5h9 + oh # Reaction 126 + rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} +- equation: c5h9 + oh => c5h10 + o # Reaction 127 + rate-constant: {A: 2.658e+05, b: 2.6, Ea: 1.923e+04} +- equation: c5h10 + o => c4h9 + hco # Reaction 128 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c5h10 + o => c3h7 + ch3co # Reaction 129 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c5h10 + o => c3h6 + ch3cho # Reaction 130 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} +- equation: c3h6 + ch3cho => c5h10 + o # Reaction 131 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8.1e+04} +- equation: c5h10 + oh => c5h9 + h2o # Reaction 132 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1919.0} +- equation: c5h9 + h2o => c5h10 + oh # Reaction 133 + rate-constant: {A: 1.097e+05, b: 2.81, Ea: 3.335e+04} +- equation: c5h10 + oh => c4h9 + ch2o # Reaction 134 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c5h10 + oh => c3h7 + ch3cho # Reaction 135 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: -4000.0} +- equation: c3h7 + ch3cho => c5h10 + oh # Reaction 136 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2.0e+04} +- equation: c5h10 + ch3 => c5h9 + ch4 # Reaction 137 + rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} +- equation: c5h9 + ch4 => c5h10 + ch3 # Reaction 138 + rate-constant: {A: 88.4, b: 3.48, Ea: 2.459e+04} +- equation: c5h10 + o2 => c5h9 + ho2 # Reaction 139 + rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} +- equation: c5h9 + ho2 => c5h10 + o2 # Reaction 140 + rate-constant: {A: 3.665e+10, b: 0.49, Ea: -152.0} +- equation: c5h10 + ho2 => c5h9 + h2o2 # Reaction 141 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} +- equation: c5h9 + h2o2 => c5h10 + ho2 # Reaction 142 + rate-constant: {A: 1.136e+05, b: 2.39, Ea: 1.433e+04} +- equation: c5h10 + ch3o => c5h9 + ch3oh # Reaction 143 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} +- equation: c5h9 + ch3oh => c5h10 + ch3o # Reaction 144 + rate-constant: {A: 17.69, b: 3.09, Ea: 2.699e+04} +- equation: c5h9 => c3h6 + c2h3 # Reaction 145 + rate-constant: {A: 5.814e+11, b: 0.17, Ea: 3.585e+04} +- equation: c3h6 + c2h3 => c5h9 # Reaction 146 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} +- equation: c5h9 => c2h4 + c3h5 # Reaction 147 + rate-constant: {A: 7.157e+16, b: -1.42, Ea: 1.775e+04} +- equation: c2h4 + c3h5 => c5h9 # Reaction 148 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} +- equation: c4h9co <=> c4h9 + co # Reaction 149 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} +- equation: c4h9 <=> c3h6 + ch3 # Reaction 150 + rate-constant: {A: 3.682e+18, b: -1.4, Ea: 3.022992e+04} +- equation: c4h9 <=> c4h8 + h # Reaction 151 + rate-constant: {A: 1.159e+17, b: -1.17, Ea: 3.815989e+04} +- equation: c4h9 => c2h5 + c2h4 # Reaction 152 + rate-constant: {A: 3.749e+18, b: -1.41, Ea: 2.958e+04} +- equation: c2h5 + c2h4 => c4h9 # Reaction 153 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7200.0} +- equation: c4h9 + o2 => c4h9o2 # Reaction 154 + rate-constant: {A: 5.05e+12, b: 0.0, Ea: 0.0} +- equation: c4h9o2 => c4h9 + o2 # Reaction 155 + rate-constant: {A: 6.155e+19, b: -1.38, Ea: 3.551e+04} +- equation: c4h9o2 => c4h8ooh # Reaction 156 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 2.685e+04} +- equation: c4h8ooh => c4h9o2 # Reaction 157 + rate-constant: {A: 3.994e+10, b: -0.2, Ea: 1.393e+04} +- equation: c4h8ooh => oh + ch2o + c3h6 # Reaction 158 + rate-constant: {A: 6.637e+13, b: -0.16, Ea: 2.99e+04} +- equation: c4h8ooh + o2 => c4h8ooho2 # Reaction 159 + rate-constant: {A: 3.77e+13, b: 0.0, Ea: 0.0} +- equation: c4h8ooho2 => c4h8ooh + o2 # Reaction 160 + rate-constant: {A: 4.516e+22, b: -2.22, Ea: 3.788e+04} +- equation: c4h8ooho2 => c4ket23 + oh # Reaction 161 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 2.385e+04} +- equation: c4ket23 + oh => c4h8ooho2 # Reaction 162 + rate-constant: {A: 8356.0, b: 1.54, Ea: 4.91e+04} +- equation: c4ket23 => c2h5cho + hco + oh # Reaction 163 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} +- equation: c4ket23 => ch3cho + ch2cho + oh # Reaction 164 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} +- equation: c4ket23 => ch2o + c2h5co + oh # Reaction 165 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} +- equation: c4ket23 => ch3cho + ch3co + oh # Reaction 166 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} +- equation: c4h8 <=> c2h3 + c2h5 # Reaction 167 + rate-constant: {A: 1.0e+19, b: -1.0, Ea: 9.677008e+04} +- equation: c4h8 <=> h + c4h7 # Reaction 168 + rate-constant: {A: 4.107e+18, b: -1.0, Ea: 9.73499e+04} +- equation: c4h8 + ch3 <=> c4h7 + ch4 # Reaction 169 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7299.95} +- equation: c4h8 + h <=> c4h7 + h2 # Reaction 170 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3900.1} +- equation: c4h8 + oh <=> c4h7 + h2o # Reaction 171 + rate-constant: {A: 2.25e+13, b: 0.0, Ea: 2217.02} +- equation: c4h8 + ho2 <=> c4h7 + h2o2 # Reaction 172 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49001e+04} +- equation: c4h8 + o2 <=> c4h7 + ho2 # Reaction 173 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 3.320005e+04} +- equation: c4h8 + oh <=> c3h7 + ch2o # Reaction 174 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c4h8 + o <=> c3h6 + ch2o # Reaction 175 + rate-constant: {A: 7.23e+05, b: 2.34, Ea: -1049.95} +- equation: c4h8 + o <=> ch3cho + c2h4 # Reaction 176 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 849.9} +- equation: c4h8 + o <=> ch3co + c2h5 # Reaction 177 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 849.9} +- equation: c4h8 + oh <=> ch3cho + c2h5 # Reaction 178 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c3h5 + ch3 => c4h8 # Reaction 179 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: c4h8 => c3h5 + ch3 # Reaction 180 + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 7.1e+04} +- equation: c4h7 => c2h4 + c2h3 # Reaction 181 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 3.7e+04} +- equation: c2h4 + c2h3 => c4h7 # Reaction 182 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 7000.0} +- equation: c4h7 + ho2 => c4h7o + oh # Reaction 183 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c4h7o + oh => c4h7 + ho2 # Reaction 184 + rate-constant: {A: 1.008e+11, b: 0.26, Ea: 1.689e+04} +- equation: c4h7 + ch3o2 => ch3o + c4h7o # Reaction 185 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ch3o + c4h7o => c4h7 + ch3o2 # Reaction 186 + rate-constant: {A: 2.131e+15, b: -0.75, Ea: 1.681e+04} +- equation: c4h7o => ch3cho + c2h3 # Reaction 187 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} +- equation: ch3cho + c2h3 => c4h7o # Reaction 188 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 2.0e+04} +- equation: c4h7o => c3h5 + ch2o # Reaction 189 + rate-constant: {A: 1.013e+18, b: -1.45, Ea: 3.084e+04} +- equation: c3h5 + ch2o => c4h7o # Reaction 190 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.26e+04} +- equation: c2h5 + c4h7 <=> c2h4 + c4h8 # Reaction 191 + rate-constant: {A: 9.24e+06, b: 1.5, Ea: -962.0} +- equation: c4h4 + h => c2h3 + c2h2 # Reaction 192 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.24e+04} +- equation: c4h4 + h => c4h3 + h2 # Reaction 193 + rate-constant: {A: 3.1e+14, b: 0.0, Ea: 1.45e+04} +- equation: c4h3 + h2 => c4h4 + h # Reaction 194 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.12e+04} +- equation: c2h3 + c4h4 => c2h4 + c4h3 # Reaction 195 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 1.63e+04} +- equation: c4h3 + c2h4 => c2h3 + c4h4 # Reaction 196 + rate-constant: {A: 3.5e+11, b: 0.0, Ea: 1.34e+04} +- equation: c4h4 + oh <=> c4h3 + h2o # Reaction 197 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 2000.0} +- equation: 2 c2h2 <=> c4h3 + h # Reaction 198 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 6.41e+04} +- equation: c4h3 + o2 <=> ch2co + hcco # Reaction 199 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c3h6cho => c2h3cho + ch3 # Reaction 200 + rate-constant: {A: 3.17e+14, b: -0.4, Ea: 2.99e+04} +- equation: c2h3cho + ch3 => c3h6cho # Reaction 201 + rate-constant: {A: 1.23e+11, b: 0.0, Ea: 7800.0} +- equation: c3h6cho => c3h6 + hco # Reaction 202 + rate-constant: {A: 8.25e+12, b: -0.2, Ea: 2.19e+04} +- equation: c3h6 + hco => c3h6cho # Reaction 203 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} +- equation: c3h6cho => c2h4 + ch2cho # Reaction 204 + rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.197e+04} +- equation: c2h4 + ch2cho => c3h6cho # Reaction 205 + rate-constant: {A: 2.11e+11, b: 0.0, Ea: 7350.0} +- equation: c2h5cho <=> c2h5 + hco # Reaction 206 + rate-constant: {A: 9.85e+18, b: -0.73, Ea: 8.171e+04} +- equation: c2h5co => c2h5 + co # Reaction 207 + rate-constant: {A: 2.46e+23, b: -3.208, Ea: 1.755e+04} +- equation: c2h5 + co => c2h5co # Reaction 208 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4810.0} +- equation: c3h7 => ch3 + c2h4 # Reaction 209 + rate-constant: {A: 4.568e+13, b: -0.55, Ea: 2.84e+04} +- equation: ch3 + c2h4 => c3h7 # Reaction 210 + rate-constant: {A: 4.1e+11, b: 0.0, Ea: 7204.0} +- equation: c3h7 => h + c3h6 # Reaction 211 + rate-constant: {A: 2.667e+15, b: -0.64, Ea: 3.682e+04} +- equation: h + c3h6 => c3h7 # Reaction 212 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2500.0} +- equation: c3h7 + o2 => c3h6 + ho2 # Reaction 213 + rate-constant: {A: 6.0e+10, b: 0.0, Ea: 3000.0} +- equation: c3h6 + ho2 => c3h7 + o2 # Reaction 214 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 1.75e+04} +- equation: c3h7 + oh <=> c3h6 + h2o # Reaction 215 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: c3h7 + o <=> ch3cho + ch3 # Reaction 216 + rate-constant: {A: 4.818e+13, b: 0.0, Ea: 0.0} +- equation: c3h7 + h => c2h5 + ch3 # Reaction 217 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h5 + ch3 => c3h7 + h # Reaction 218 + rate-constant: {A: 4.822e+09, b: 0.69, Ea: 1.209e+04} +- equation: c3h7 + ho2 => c3h7o + oh # Reaction 219 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c3h7o + oh => c3h7 + ho2 # Reaction 220 + rate-constant: {A: 1.098e+13, b: 0.23, Ea: 2.7e+04} +- equation: c3h7 + ch3o2 => c3h7o + ch3o # Reaction 221 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: -1000.0} +- equation: c3h7o + ch3o => c3h7 + ch3o2 # Reaction 222 + rate-constant: {A: 1.072e+15, b: -0.35, Ea: 3.176e+04} +- equation: c3h7 + o2 => c3h7o2 # Reaction 223 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: c3h7o2 => c3h7 + o2 # Reaction 224 + rate-constant: {A: 2.4e+20, b: -1.616, Ea: 3.596e+04} +- equation: 2 c3h7o2 => o2 + 2 c3h7o # Reaction 225 + rate-constant: {A: 4.2e+15, b: -1.61, Ea: 1860.0} +- equation: c3h7o2 + ch3 => c3h7o + ch3o # Reaction 226 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: -1000.0} +- equation: c3h7o + ch3o => c3h7o2 + ch3 # Reaction 227 + rate-constant: {A: 2.303e+12, b: 0.16, Ea: 2.619e+04} +- equation: c3h7o2 + c3h7 => 2 c3h7o # Reaction 228 + rate-constant: {A: 2.8e+11, b: 0.0, Ea: -1000.0} +- equation: 2 c3h7o => c3h7o2 + c3h7 # Reaction 229 + rate-constant: {A: 1.075e+13, b: 0.1, Ea: 2.988e+04} +- equation: c3h7o2 + ch3o2 => c3h7o + ch3o + o2 # Reaction 230 + rate-constant: {A: 4.2e+15, b: -1.61, Ea: 1860.0} +- equation: c3h7o => c2h5 + ch2o # Reaction 231 + rate-constant: {A: 1.394e+17, b: -0.87, Ea: 1.977e+04} +- equation: c2h5 + ch2o => c3h7o # Reaction 232 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19e+04} +- equation: c3h7o => ch3 + ch3cho # Reaction 233 + rate-constant: {A: 3.845e+16, b: -1.25, Ea: 2.049e+04} +- equation: ch3 + ch3cho => c3h7o # Reaction 234 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.29e+04} +- equation: c3h7o2 => c3h6ooh # Reaction 235 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 2.69e+04} +- equation: c3h6ooh => c3h7o2 # Reaction 236 + rate-constant: {A: 5.312e+12, b: -0.56, Ea: 1.118e+04} +- equation: c3h6ooh => c3h6 + ho2 # Reaction 237 + rate-constant: {A: 3.66e+19, b: -2.14, Ea: 1.823e+04} +- equation: c3h6 + ho2 => c3h6ooh # Reaction 238 + rate-constant: {A: 5.818e+22, b: -3.23, Ea: 1.396e+04} +- equation: c3h6ooh => oh + ch2o + c2h4 # Reaction 239 + rate-constant: {A: 1.16e+17, b: -1.1, Ea: 3.257e+04} +- equation: c3h6 <=> c2h3 + ch3 # Reaction 240 + rate-constant: {A: 2.73e+62, b: -13.28, Ea: 1.2320005e+05} +- equation: c3h6 + o => ch2co + ch3 + h # Reaction 241 + rate-constant: {A: 2.5e+07, b: 1.76, Ea: 76.0} +- equation: c3h6 + o <=> c2h5 + hco # Reaction 242 + rate-constant: {A: 1.58e+07, b: 1.76, Ea: -1216.06} +- equation: c3h6 + h <=> c2h4 + ch3 # Reaction 243 + rate-constant: {A: 4.83e+33, b: -5.81, Ea: 1.85e+04} +- equation: c3h6 + ch3 => c3h5 + ch4 # Reaction 244 + rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} +- equation: c3h5 + ch4 => c3h6 + ch3 # Reaction 245 + rate-constant: {A: 26.5, b: 3.51, Ea: 2.318e+04} +- equation: c3h6 + h => c3h5 + h2 # Reaction 246 + rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.1} +- equation: c3h5 + h2 => c3h6 + h # Reaction 247 + rate-constant: {A: 7.93e+04, b: 2.51, Ea: 1.95201e+04} +- equation: c3h6 + ho2 => c3h5 + h2o2 # Reaction 248 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.419e+04} +- equation: c3h5 + h2o2 => c3h6 + ho2 # Reaction 249 + rate-constant: {A: 5.87e+05, b: 1.33, Ea: 9759.1} +- equation: c3h6 + o => c3h5 + oh # Reaction 250 + rate-constant: {A: 5.24e+11, b: 0.7, Ea: 5884.1} +- equation: c3h5 + oh => c3h6 + o # Reaction 251 + rate-constant: {A: 1.06e+11, b: 0.71, Ea: 2.082e+04} +- equation: c3h6 + oh => c3h5 + h2o # Reaction 252 + rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} +- equation: c3h5 + h2o => c3h6 + oh # Reaction 253 + rate-constant: {A: 6.19e+06, b: 2.01, Ea: 3.188e+04} +- equation: c3h6 => c3h5 + h # Reaction 254 + rate-constant: {A: 2.01e+61, b: -13.26, Ea: 1.185e+05} +- equation: c3h5 + h => c3h6 # Reaction 255 + rate-constant: {A: 4.89e+56, b: -12.25, Ea: 2.80801e+04} +- equation: c3h5 + ho2 => c3h6 + o2 # Reaction 256 + rate-constant: {A: 1.08e+08, b: 0.82, Ea: -984.0} +- equation: c3h6 + o2 => c3h5 + ho2 # Reaction 257 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 6.29001e+04} +- equation: c3h5 + o2 <=> ch2o + ch3co # Reaction 258 + rate-constant: {A: 3.71e+25, b: -3.96, Ea: 7043.0} +- equation: c3h5 + o2 => ch3cho + hco # Reaction 259 + rate-constant: {A: 4.34e+12, b: 0.0, Ea: 0.0} +- equation: ch3cho + hco => c3h5 + o2 # Reaction 260 + rate-constant: {A: 1.61e+17, b: -1.27, Ea: 9.65301e+04} +- equation: c3h5 <=> c2h2 + ch3 # Reaction 261 + rate-constant: {A: 9.6e+39, b: -8.17, Ea: 4.20301e+04} +- equation: c2h3cho + oh <=> c2h3 + co + h2o # Reaction 262 + rate-constant: {A: 9.24e+05, b: 1.5, Ea: -962.0} +- equation: c2h3cho + h <=> c2h3 + co + h2 # Reaction 263 + rate-constant: {A: 1.34e+12, b: 0.0, Ea: 3300.0} +- equation: c2h3cho + o <=> c2h3 + co + oh # Reaction 264 + rate-constant: {A: 5.94e+11, b: 0.0, Ea: 1868.0} +- equation: c2h3cho + ho2 <=> c2h3 + co + h2o2 # Reaction 265 + rate-constant: {A: 3.01e+11, b: 0.0, Ea: 1.193e+04} +- equation: c2h3cho + ch3 <=> c2h3 + co + ch4 # Reaction 266 + rate-constant: {A: 2.608e+05, b: 1.78, Ea: 5911.0} +- equation: c2h5 + h <=> 2 ch3 # Reaction 267 + rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} +- equation: c2h5 + o <=> ch3cho + h # Reaction 268 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h5 + ho2 <=> ch3 + ch2o + oh # Reaction 269 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 2000.0} +- equation: c2h5 + o2 <=> c2h4 + ho2 # Reaction 270 + rate-constant: {A: 1.22e+30, b: -5.76, Ea: 1.00999e+04} +- equation: c2h5 + c2h3 => 2 c2h4 # Reaction 271 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: 2 c2h4 => c2h5 + c2h3 # Reaction 272 + rate-constant: {A: 4.82e+14, b: 0.0, Ea: 7.153011e+04} +- equation: c2h5 + ch3 <=> ch4 + c2h4 # Reaction 273 + rate-constant: {A: 1.95e+13, b: -0.5, Ea: 0.0} +- equation: h + c2h4 (+ M) <=> c2h5 (+ M) # Reaction 274 + type: falloff + low-P-rate-constant: {A: 1.112e+34, b: -5.0, Ea: 4447.9} + high-P-rate-constant: {A: 1.081e+12, b: 0.45, Ea: 1821.94} + Troe: {A: 1.0, T3: 1.0e-15, T1: 95.0, T2: 200.0} + efficiencies: {co: 2.0, co2: 3.0, h2o: 5.0, h2: 2.0} +- equation: c2h4 + ch3o <=> c2h3 + ch3oh # Reaction 275 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: 6750.0} +- equation: c2h4 + o => ch3 + hco # Reaction 276 + rate-constant: {A: 1.02e+07, b: 1.88, Ea: 179.02} +- equation: ch3 + hco => c2h4 + o # Reaction 277 + rate-constant: {A: 2.851e+08, b: 1.05, Ea: 3.177008e+04} +- equation: c2h4 (+ M) <=> c2h2 + h2 (+ M) # Reaction 278 + type: falloff + low-P-rate-constant: {A: 1.5e+15, b: 0.0, Ea: 5.544312e+04} + high-P-rate-constant: {A: 1.8e+13, b: 0.0, Ea: 7.6e+04} +- equation: c2h4 + h <=> c2h3 + h2 # Reaction 279 + rate-constant: {A: 8.42e-03, b: 4.62, Ea: 2582.93} +- equation: c2h4 + oh <=> c2h3 + h2o # Reaction 280 + rate-constant: {A: 8.08e+13, b: 0.0, Ea: 5955.07} +- equation: c2h4 + ch3 <=> c2h3 + ch4 # Reaction 281 + rate-constant: {A: 6.62, b: 3.7, Ea: 9500.0} +- equation: c2h4 + o2 <=> c2h3 + ho2 # Reaction 282 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.820005e+04} +- equation: c2h4 + o <=> ch2cho + h # Reaction 283 + rate-constant: {A: 3.39e+06, b: 1.88, Ea: 179.02} +- equation: c2h3 + h (+ M) <=> c2h4 (+ M) # Reaction 284 + type: falloff + low-P-rate-constant: {A: 9.8e+29, b: -3.86, Ea: 3320.03} + high-P-rate-constant: {A: 6.1e+12, b: 0.27, Ea: 280.11} + Troe: {A: 0.782, T3: 208.0, T1: 2663.0, T2: 6095.0} +- equation: c2h3 + o2 => c2h2 + ho2 # Reaction 285 + rate-constant: {A: 2.12e-06, b: 6.0, Ea: 9483.99} +- equation: c2h2 + ho2 => c2h3 + o2 # Reaction 286 + rate-constant: {A: 1.114e-07, b: 6.33, Ea: 1.757003e+04} +- equation: c2h3 + h <=> c2h2 + h2 # Reaction 287 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2500.0} +- equation: c2h3 + o2 <=> ch2o + hco # Reaction 288 + rate-constant: {A: 1.7e+29, b: -5.31, Ea: 6500.0} +- equation: c2h3 + o2 <=> ch2cho + o # Reaction 289 + rate-constant: {A: 3.5e+14, b: -0.61, Ea: 5260.04} +- equation: c2h2 + o <=> ch2 + co # Reaction 290 + rate-constant: {A: 6.12e+06, b: 2.0, Ea: 1900.1} +- equation: c2h2 + h (+ M) <=> c2h3 (+ M) # Reaction 291 + type: falloff + low-P-rate-constant: {A: 2.254e+40, b: -7.269, Ea: 6576.96} + high-P-rate-constant: {A: 3.11e+11, b: 0.58, Ea: 2588.91} + Troe: {A: 1.0, T3: 1.0e-15, T1: 675.0, T2: 1.0e+15} + efficiencies: {co: 2.0, co2: 3.0, h2o: 5.0, h2: 2.0} +- equation: ch3cho => ch3 + hco # Reaction 292 + rate-constant: {A: 2.61e+15, b: 0.15, Ea: 8.055e+04} +- equation: ch3 + hco => ch3cho # Reaction 293 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3cho + o2 => ch3co + ho2 # Reaction 294 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} +- equation: ch3co + ho2 => ch3cho + o2 # Reaction 295 + rate-constant: {A: 8.552e+10, b: 0.32, Ea: -1940.0} +- equation: ch3cho + oh => ch3co + h2o # Reaction 296 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: 1300.0} +- equation: ch3co + h2o => ch3cho + oh # Reaction 297 + rate-constant: {A: 1.354e+06, b: 1.79, Ea: 3.285e+04} +- equation: ch3cho + h => ch3co + h2 # Reaction 298 + rate-constant: {A: 1.34e+13, b: 0.0, Ea: 3300.0} +- equation: ch3co + h2 => ch3cho + h # Reaction 299 + rate-constant: {A: 2.096e+12, b: -0.01, Ea: 1.969e+04} +- equation: ch3cho + o => ch3co + oh # Reaction 300 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} +- equation: ch3co + oh => ch3cho + o # Reaction 301 + rate-constant: {A: 4.08e+11, b: -0.01, Ea: 1.617e+04} +- equation: ch3cho + ho2 => ch3co + h2o2 # Reaction 302 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.193e+04} +- equation: ch3co + h2o2 => ch3cho + ho2 # Reaction 303 + rate-constant: {A: 1.21e+13, b: -0.34, Ea: 1.201e+04} +- equation: ch3cho + ch3 => ch3co + ch4 # Reaction 304 + rate-constant: {A: 2.61e+06, b: 1.78, Ea: 5911.0} +- equation: ch3co + ch4 => ch3cho + ch3 # Reaction 305 + rate-constant: {A: 1.066e+07, b: 1.77, Ea: 2.279e+04} +- equation: ch2cho + o2 => ch2o + co + oh # Reaction 306 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4200.05} +- equation: ch3co (+ M) <=> ch3 + co (+ M) # Reaction 307 + type: falloff + low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.251793e+04} + high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.671989e+04} +- equation: ch3co + ch3 <=> ch2co + ch4 # Reaction 308 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2cho <=> ch2co + h # Reaction 309 + rate-constant: {A: 3.094e+15, b: -0.26, Ea: 5.082003e+04} +- equation: ch2co + h <=> ch3 + co # Reaction 310 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 3400.1} +- equation: ch2co + o <=> ch2 + co2 # Reaction 311 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1349.9} +- equation: ch2co (+ M) <=> ch2 + co (+ M) # Reaction 312 + type: falloff + low-P-rate-constant: {A: 3.6e+15, b: 0.0, Ea: 5.927008e+04} + high-P-rate-constant: {A: 3.0e+14, b: 0.0, Ea: 7.097992e+04} +- equation: hcco + oh => 2 hco # Reaction 313 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 hco => hcco + oh # Reaction 314 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 4.036e+04} +- equation: hcco + h => ch2 + co # Reaction 315 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} +- equation: ch2 + co => hcco + h # Reaction 316 + rate-constant: {A: 6.66e+13, b: 0.0, Ea: 3.926e+04} +- equation: hcco + o <=> h + 2 co # Reaction 317 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: hcco + o2 => co2 + hco # Reaction 318 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: -854.0} +- equation: co2 + hco => hcco + o2 # Reaction 319 + rate-constant: {A: 1.474e+14, b: 0.0, Ea: 1.336e+05} +- equation: ch3oco => ch3 + co2 # Reaction 320 + rate-constant: {A: 3.59e+13, b: -0.17, Ea: 1.601e+04} +- equation: ch3 + co2 => ch3oco # Reaction 321 + rate-constant: {A: 4.76e+07, b: 1.54, Ea: 3.47e+04} +- equation: ch3oco => ch3o + co # Reaction 322 + rate-constant: {A: 1.431e+15, b: -0.04, Ea: 2.377e+04} +- equation: ch3o + co => ch3oco # Reaction 323 + rate-constant: {A: 1.55e+06, b: 2.02, Ea: 5730.0} +- equation: ch3oh (+ M) <=> ch3 + oh (+ M) # Reaction 324 + type: falloff + low-P-rate-constant: {A: 1.5e+43, b: -6.99452, Ea: 9.79921913e+04} + high-P-rate-constant: {A: 2.084e+18, b: -0.615, Ea: 9.2540551e+04} + Troe: {A: -0.4748, T3: 3.5578477e+04, T1: 1116.46, T2: 9023.0} +- equation: ch3oh (+ M) <=> ch2oh + h (+ M) # Reaction 325 + type: falloff + low-P-rate-constant: {A: 3.39e+42, b: -7.24388, Ea: 1.05230269e+05} + high-P-rate-constant: {A: 7.896e-03, b: 5.038, Ea: 8.446737e+04} + Troe: {A: -73.91, T3: 3.7053795e+04, T1: 4.14964e+04, T2: 5220.0} +- equation: ch3oh + h <=> ch2oh + h2 # Reaction 326 + rate-constant: {A: 3.07e+05, b: 2.55, Ea: 5440.0} +- equation: ch3oh + h <=> ch3o + h2 # Reaction 327 + rate-constant: {A: 1.99e+05, b: 2.56, Ea: 1.03e+04} +- equation: ch3oh + o <=> ch2oh + oh # Reaction 328 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3080.0} +- equation: ch3oh + oh <=> ch2oh + h2o # Reaction 329 + rate-constant: {A: 3.08e+04, b: 2.65, Ea: -806.7} +- equation: ch3oh + oh <=> ch3o + h2o # Reaction 330 + rate-constant: {A: 150.0, b: 3.03, Ea: -763.0} +- equation: ch3oh + o2 <=> ch2oh + ho2 # Reaction 331 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 4.49e+04} +- equation: ch3oh + ho2 <=> ch2oh + h2o2 # Reaction 332 + rate-constant: {A: 1.08e+04, b: 2.55, Ea: 1.053e+04} +- equation: ch3oh + ch3 <=> ch2oh + ch4 # Reaction 333 + rate-constant: {A: 31.9, b: 3.17, Ea: 7172.0} +- equation: ch3oh + ch3o <=> ch2oh + ch3oh # Reaction 334 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4074.0} +- equation: ch3oh + hco <=> ch2oh + ch2o # Reaction 335 + rate-constant: {A: 9630.0, b: 2.9, Ea: 1.311e+04} +- equation: 2 ch3o <=> ch3oh + ch2o # Reaction 336 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: ch2oh + ch3o <=> ch2o + ch3oh # Reaction 337 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: 2 ch2oh <=> ch2o + ch3oh # Reaction 338 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2oh + o2 <=> ch2o + ho2 # Reaction 339 + rate-constant: {A: 2.41e+14, b: 0.0, Ea: 5017.0} +- equation: ch2oh + h <=> ch2o + h2 # Reaction 340 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2oh + ho2 <=> ch2o + h2o2 # Reaction 341 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: ch2oh + hco <=> 2 ch2o # Reaction 342 + rate-constant: {A: 1.8e+14, b: 0.0, Ea: 0.0} +- equation: ch2oh + oh <=> h2o + ch2o # Reaction 343 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: ch2oh + o <=> oh + ch2o # Reaction 344 + rate-constant: {A: 4.2e+13, b: 0.0, Ea: 0.0} +- equation: ch3 + h (+ M) <=> ch4 (+ M) # Reaction 345 + type: falloff + low-P-rate-constant: {A: 3.31e+30, b: -4.0, Ea: 2108.03} + high-P-rate-constant: {A: 2.14e+15, b: -0.4, Ea: 0.0} + Troe: {A: 0.0, T3: 1.0e-15, T1: 1.0e-15, T2: 40.0} + efficiencies: {co: 2.0, co2: 3.0, h2o: 5.0, h2: 2.0} +- equation: ch4 + h => ch3 + h2 # Reaction 346 + rate-constant: {A: 1.727e+04, b: 3.0, Ea: 8223.95} +- equation: ch3 + h2 => ch4 + h # Reaction 347 + rate-constant: {A: 661.0, b: 3.0, Ea: 7744.02} +- equation: ch4 + oh => ch3 + h2o # Reaction 348 + rate-constant: {A: 1.93e+05, b: 2.4, Ea: 2106.12} +- equation: ch3 + h2o => ch4 + oh # Reaction 349 + rate-constant: {A: 482.0, b: 2.9, Ea: 1.485994e+04} +- equation: ch4 + o => ch3 + oh # Reaction 350 + rate-constant: {A: 2.13e+06, b: 2.21, Ea: 6479.92} +- equation: ch3 + oh => ch4 + o # Reaction 351 + rate-constant: {A: 3.557e+04, b: 2.21, Ea: 3919.93} +- equation: ch3 + ho2 <=> ch4 + o2 # Reaction 352 + rate-constant: {A: 7.2e+12, b: 0.0, Ea: 0.0} +- equation: ch4 + ho2 <=> ch3 + h2o2 # Reaction 353 + rate-constant: {A: 3.42e+11, b: 0.0, Ea: 1.928991e+04} +- equation: ch3 + ho2 <=> ch3o + oh # Reaction 354 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: ch3 + oh <=> ch2o + h2 # Reaction 355 + rate-constant: {A: 2.25e+13, b: 0.0, Ea: 4299.95} +- equation: ch3 + o <=> ch2o + h # Reaction 356 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3 + o2 <=> ch3o + o # Reaction 357 + rate-constant: {A: 1.995e+18, b: -1.57, Ea: 2.921009e+04} +- equation: ch2 + h + M => ch3 + M # Reaction 358 + type: three-body + rate-constant: {A: 2.107e+11, b: 1.0, Ea: -1.961998e+04} +- equation: ch3 + M => ch2 + h + M # Reaction 359 + type: three-body + rate-constant: {A: 1.968e+16, b: 0.0, Ea: 9.252008e+04} +- equation: ch3 + oh <=> ch2 + h2o # Reaction 360 + rate-constant: {A: 3.0e+06, b: 2.0, Ea: 2500.0} +- equation: ch3 + o2 <=> ch2o + oh # Reaction 361 + rate-constant: {A: 7.47e+11, b: 0.0, Ea: 1.425e+04} +- equation: ch3o2 + M => ch3 + o2 + M # Reaction 362 + type: three-body + rate-constant: {A: 4.343e+28, b: -3.42, Ea: 3.046989e+04} +- equation: ch3 + o2 + M => ch3o2 + M # Reaction 363 + type: three-body + rate-constant: {A: 5.44e+25, b: -3.3, Ea: 0.0} +- equation: ch3o2 + ch3 <=> 2 ch3o # Reaction 364 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 ch3o2 => o2 + 2 ch3o # Reaction 365 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 ch3o2 => ch2o + ch3oh + o2 # Reaction 366 + rate-constant: {A: 3.11e+14, b: -1.61, Ea: -1051.0} +- equation: ch3o2 + oh <=> ch3oh + o2 # Reaction 367 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3o (+ M) <=> ch2o + h (+ M) # Reaction 368 + type: falloff + low-P-rate-constant: {A: 2.344e+25, b: -2.7, Ea: 3.05999e+04} + high-P-rate-constant: {A: 5.45e+13, b: 0.0, Ea: 1.35e+04} +- equation: ch3o + o2 <=> ch2o + ho2 # Reaction 369 + rate-constant: {A: 5.5e+10, b: 0.0, Ea: 2424.0} +- equation: ch2o + M => hco + h + M # Reaction 370 + type: three-body + rate-constant: {A: 6.283e+29, b: -3.57, Ea: 9.320005e+04} +- equation: hco + h + M => ch2o + M # Reaction 371 + type: three-body + rate-constant: {A: 2.66e+24, b: -2.57, Ea: 427.1} +- equation: ch2o + oh <=> hco + h2o # Reaction 372 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -446.94} +- equation: ch2o + h <=> hco + h2 # Reaction 373 + rate-constant: {A: 9.334e+08, b: 1.5, Ea: 2976.1} +- equation: ch2o + o <=> hco + oh # Reaction 374 + rate-constant: {A: 4.16e+11, b: 0.57, Ea: 2761.95} +- equation: ch2o + ch3 <=> hco + ch4 # Reaction 375 + rate-constant: {A: 3.636e-06, b: 5.42, Ea: 998.09} +- equation: ch2o + ho2 <=> hco + h2o2 # Reaction 376 + rate-constant: {A: 0.0582, b: 4.53, Ea: 6556.88} +- equation: ch2 + o2 <=> ch2o + o # Reaction 377 + rate-constant: {A: 3.29e+21, b: -3.3, Ea: 2868.07} +- equation: ch2 + o2 <=> co + h2o # Reaction 378 + rate-constant: {A: 7.28e+19, b: -2.54, Ea: 1809.03} +- equation: ch2 + o2 <=> hco + oh # Reaction 379 + rate-constant: {A: 1.29e+20, b: -3.3, Ea: 283.94} +- equation: ch2 + o2 => co2 + 2 h # Reaction 380 + rate-constant: {A: 3.29e+21, b: -3.3, Ea: 2868.07} +- equation: ch2 + o2 <=> co2 + h2 # Reaction 381 + rate-constant: {A: 1.01e+21, b: -3.3, Ea: 1507.89} +- equation: hco + oh <=> co + h2o # Reaction 382 + rate-constant: {A: 1.02e+14, b: 0.0, Ea: 0.0} +- equation: hco + M => h + co + M # Reaction 383 + type: three-body + rate-constant: {A: 1.86e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: h + co + M => hco + M # Reaction 384 + type: three-body + rate-constant: {A: 6.467e+13, b: 0.0, Ea: -441.92} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: hco + h <=> co + h2 # Reaction 385 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: hco + o <=> co + oh # Reaction 386 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} +- equation: hco + ch3 <=> ch4 + co # Reaction 387 + rate-constant: {A: 1.21e+14, b: 0.0, Ea: 0.0} +- equation: hco + ho2 <=> ch2o + o2 # Reaction 388 + rate-constant: {A: 2.974e+10, b: 0.33, Ea: -3860.9} +- equation: hco + o2 <=> co + ho2 # Reaction 389 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} +- equation: co + oh <=> co2 + h # Reaction 390 + rate-constant: {A: 1.4e+05, b: 1.95, Ea: -1347.04} +- equation: co + ho2 <=> co2 + oh # Reaction 391 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.3e+04} +- equation: co + o (+ M) <=> co2 (+ M) # Reaction 392 + type: falloff + low-P-rate-constant: {A: 1.35e+24, b: -2.788, Ea: 4190.97} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2384.08} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: co + o2 <=> co2 + o # Reaction 393 + rate-constant: {A: 1.068e-15, b: 7.13, Ea: 1.332003e+04} +- equation: h + o2 => o + oh # Reaction 394 + rate-constant: {A: 1.97e+14, b: 0.0, Ea: 1.653991e+04} +- equation: o + oh => h + o2 # Reaction 395 + rate-constant: {A: 1.555e+13, b: 0.0, Ea: 424.95} +- equation: o + h2 <=> h + oh # Reaction 396 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6292.07} +- equation: o + h2o => 2 oh # Reaction 397 + rate-constant: {A: 2.97e+06, b: 2.02, Ea: 1.34001e+04} +- equation: 2 oh => o + h2o # Reaction 398 + rate-constant: {A: 3.013e+05, b: 2.02, Ea: -3849.9} +- equation: oh + h2 => h + h2o # Reaction 399 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3429.97} +- equation: h + h2o => oh + h2 # Reaction 400 + rate-constant: {A: 9.352e+08, b: 1.51, Ea: 1.858007e+04} +- equation: h + oh + M => h2o + M # Reaction 401 + type: three-body + rate-constant: {A: 2.25e+22, b: -2.0, Ea: 0.0} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: h2o + M => h + oh + M # Reaction 402 + type: three-body + rate-constant: {A: 1.837e+27, b: -3.0, Ea: 1.225999e+05} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: h + o2 (+ M) <=> ho2 (+ M) # Reaction 403 + type: falloff + low-P-rate-constant: {A: 3.5e+16, b: -0.41, Ea: -1115.92} + high-P-rate-constant: {A: 1.475e+12, b: 0.6, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+100} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: ho2 + o <=> oh + o2 # Reaction 404 + rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} +- equation: ho2 + h <=> 2 oh # Reaction 405 + rate-constant: {A: 7.08e+13, b: 0.0, Ea: 299.95} +- equation: ho2 + h <=> h2 + o2 # Reaction 406 + rate-constant: {A: 1.66e+13, b: 0.0, Ea: 820.03} +- equation: h2o2 + h <=> h2o + oh # Reaction 407 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3969.89} +- equation: o + h + M => oh + M # Reaction 408 + type: three-body + rate-constant: {A: 4.72e+18, b: -1.0, Ea: 0.0} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: oh + M => o + h + M # Reaction 409 + type: three-body + rate-constant: {A: 3.909e+22, b: -2.0, Ea: 1.0529995e+05} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: 2 o + M => o2 + M # Reaction 410 + type: three-body + rate-constant: {A: 6.17e+15, b: -0.5, Ea: 0.0} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: o2 + M => 2 o + M # Reaction 411 + type: three-body + rate-constant: {A: 6.473e+20, b: -1.5, Ea: 1.215e+05} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: h2 + M => 2 h + M # Reaction 412 + type: three-body + rate-constant: {A: 4.57e+19, b: -1.4, Ea: 1.044001e+05} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: 2 h + M => h2 + M # Reaction 413 + type: three-body + rate-constant: {A: 2.423e+15, b: -0.4, Ea: -3039.91} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: h2o2 + o <=> oh + ho2 # Reaction 414 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3969.89} +- equation: h2o2 + h <=> h2 + ho2 # Reaction 415 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.05} +- equation: h2o2 + o2 => 2 ho2 # Reaction 416 + rate-constant: {A: 1.839e+14, b: -0.66, Ea: 3.954995e+04} +- equation: 2 ho2 => h2o2 + o2 # Reaction 417 + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.06} +- equation: h2o2 + oh <=> h2o + ho2 # Reaction 418 + rate-constant: {A: 2.32e+14, b: 0.0, Ea: 9559.99} +- equation: ho2 + oh <=> h2o + o2 # Reaction 419 + rate-constant: {A: 2.89e+12, b: 0.0, Ea: -500.0} +- equation: 2 oh (+ M) <=> h2o2 (+ M) # Reaction 420 + type: falloff + low-P-rate-constant: {A: 3.041e+30, b: -4.63, Ea: 2049.0} + high-P-rate-constant: {A: 1.236e+14, b: -0.37, Ea: 0.0} + Troe: {A: 0.47, T3: 100.0, T1: 2000.0, T2: 1.0e+15} + efficiencies: {co: 1.9, co2: 3.8, h2o: 12.0, h2: 2.5} +- equation: h2 + c2h <=> c2h2 + h # Reaction 421 + rate-constant: {A: 1.08e+13, b: 0.0, Ea: 2165.0} +- equation: c2h2 + c2h <=> c4h2 + h # Reaction 422 + rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0} +- equation: c2h2 + oh <=> c2h + h2o # Reaction 423 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 1.292e+04} +- equation: c2h2 + M <=> c2h + h + M # Reaction 424 + type: three-body + rate-constant: {A: 1.14e+17, b: 0.0, Ea: 1.068e+05} + efficiencies: {o2: 0.4, co: 0.75, h2o: 6.5} +- equation: c4h2 + o <=> c3h2 + co # Reaction 425 + rate-constant: {A: 7.89e+12, b: 0.0, Ea: 1348.0} +- equation: c4h2 + oh <=> c3h2 + hco # Reaction 426 + rate-constant: {A: 6.68e+12, b: 0.0, Ea: -408.7} +- equation: 2 ch2 <=> c2h2 + h2 # Reaction 427 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 795.9} +- equation: 2 ch2 <=> c2h2 + 2 h # Reaction 428 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 795.9} +- equation: c2h + c2h3 <=> 2 c2h2 # Reaction 429 + rate-constant: {A: 1.9e+13, b: 0.0, Ea: 0.0} +- equation: c2h + oh <=> ch2 + co # Reaction 430 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: c2h3 + o <=> co + ch3 # Reaction 431 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h3 + oh <=> c2h2 + h2o # Reaction 432 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h5 + o <=> ch2o + ch3 # Reaction 433 + rate-constant: {A: 6.62e+13, b: 0.0, Ea: 0.0} +- equation: c3h3 + o <=> c2h2 + co + h # Reaction 434 + rate-constant: {A: 1.39e+14, b: 0.0, Ea: 0.0} +- equation: c3h3 + oh <=> c3h2 + h2o # Reaction 435 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h3 + M <=> c4h2 + h + M # Reaction 436 + type: three-body + rate-constant: {A: 1.12e+16, b: 0.0, Ea: 4.651e+04} + efficiencies: {o2: 0.4, co: 0.75, h2o: 6.5} +- equation: c2h2 + ch2 <=> c3h3 + h # Reaction 437 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 6577.0} +- equation: 2 c2h2 <=> c4h2 + h2 # Reaction 438 + rate-constant: {A: 1.51e+13, b: 0.0, Ea: 4.242e+04} +- equation: 2 c2h3 <=> c2h2 + c2h4 # Reaction 439 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: 2 c2h3 <=> c4h5 + h # Reaction 440 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h3 + ch2o <=> c2h4 + hco # Reaction 441 + rate-constant: {A: 5420.0, b: 2.81, Ea: 5824.0} +- equation: c2h3 + h2o2 <=> c2h4 + ho2 # Reaction 442 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -590.1} +- equation: c2h3 + hco <=> c2h4 + co # Reaction 443 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: c2h4 + c2h <=> c4h4 + h # Reaction 444 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: c3h2 + o <=> c2h + h + co # Reaction 445 + rate-constant: {A: 6.8e+13, b: 0.0, Ea: 0.0} +- equation: c3h2 + oh <=> c2h2 + co + h # Reaction 446 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c3h3 + o <=> ch2o + c2h # Reaction 447 + rate-constant: {A: 1.4e+14, b: 0.0, Ea: 0.0} +- equation: c3h3 + h <=> c3h2 + h2 # Reaction 448 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: c3h3 + oh <=> hco + c2h3 # Reaction 449 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h2 + h <=> c4h3 # Reaction 450 + rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.073e+04} +- equation: c4h2 + h2 <=> c4h4 # Reaction 451 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 5.325e+04} +- equation: c2h2 + c2h <=> c4h3 # Reaction 452 + rate-constant: {A: 4.17e+36, b: -7.3, Ea: 8723.0} +- equation: c3h2 + ch2 <=> c4h3 + h # Reaction 453 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h3 + h <=> c4h2 + h2 # Reaction 454 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h3 + o <=> ch2co + c2h # Reaction 455 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h3 + oh <=> c4h2 + h2o # Reaction 456 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h3 + h2 <=> c2h2 + c2h3 # Reaction 457 + rate-constant: {A: 5.01e+10, b: 0.0, Ea: 1.987e+04} +- equation: c4h3 + c2h3 <=> 2 c3h3 # Reaction 458 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: c4h4 <=> 2 c2h2 # Reaction 459 + rate-constant: {A: 3.4e+13, b: 0.0, Ea: 7.664e+04} +- equation: c4h4 + M <=> c4h3 + h + M # Reaction 460 + type: three-body + rate-constant: {A: 1.1e+20, b: 0.0, Ea: 9.863e+04} +- equation: c4h4 + o <=> hco + c3h3 # Reaction 461 + rate-constant: {A: 3.2e+08, b: 1.44, Ea: 549.4} +- equation: c3h3 + ch2 <=> h + c4h4 # Reaction 462 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h4 + c2h <=> c4h2 + c2h3 # Reaction 463 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h4 + c2h <=> c4h3 + c2h2 # Reaction 464 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h5 <=> c2h3 + c2h2 # Reaction 465 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.361e+04} +- equation: c4h5 (+ M) <=> c4h4 + h (+ M) # Reaction 466 + type: falloff + low-P-rate-constant: {A: 2.0e+15, b: 0.0, Ea: 4.173e+04} + high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.968e+04} +- equation: c4h5 + o2 <=> c4h4 + ho2 # Reaction 467 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 2980.0} +- equation: c4h5 + h <=> c4h4 + h2 # Reaction 468 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: c4h5 + oh <=> c4h4 + h2o # Reaction 469 + rate-constant: {A: 2.0e+07, b: 2.0, Ea: 999.1} +- equation: c4h5 + c2h <=> 2 c3h3 # Reaction 470 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: c3h3 + c2h3 <=> c5h5 + h # Reaction 471 + rate-constant: {A: 9.6e+40, b: -7.8, Ea: 2.863e+04} +- equation: c3h3 + c2h2 <=> c5h5 # Reaction 472 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: 9995.0} +- equation: c5h5 + o <=> c4h5 + co # Reaction 473 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c5h5 + oh <=> ch2o + 2 c2h2 # Reaction 474 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: c6h5o <=> c5h5 + co # Reaction 475 + rate-constant: {A: 7.4e+11, b: 0.0, Ea: 4.391e+04} +- equation: 2 c3h3 <=> A1 # Reaction 476 + rate-constant: {A: 1.0e+36, b: -7.18, Ea: 8413.0} +- equation: 2 c3h3 <=> A1- + h # Reaction 477 + rate-constant: {A: 3.0e+35, b: -7.18, Ea: 8413.0} +- equation: c4h3 + c2h3 <=> A1 # Reaction 478 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h3 + c2h3 <=> A1- + h # Reaction 479 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h3 + c4h4 <=> A1 + h # Reaction 480 + rate-constant: {A: 1.9e+12, b: 0.0, Ea: 2484.0} +- equation: c4h3 + c2h2 <=> A1- # Reaction 481 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.48e+04} +- equation: c4h4 + c2h2 <=> A1- + h # Reaction 482 + rate-constant: {A: 1.0e+09, b: 0.0, Ea: 2.98e+04} +- equation: c4h5 + c2h2 <=> A1 + h # Reaction 483 + rate-constant: {A: 1.6e+15, b: -1.33, Ea: 5365.0} +- equation: c4h5 + c2h3 <=> A1 + h2 # Reaction 484 + rate-constant: {A: 1.8e-13, b: 7.07, Ea: -3577.0} +- equation: c4h5 + c2h <=> A1 # Reaction 485 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h5 + c2h <=> A1- + h # Reaction 486 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: A1 <=> A1- + h # Reaction 487 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1.074e+05} +- equation: A1 <=> c4h4 + c2h2 # Reaction 488 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1.074e+05} +- equation: A1 + o2 <=> A1- + ho2 # Reaction 489 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 6.259e+04} +- equation: A1 + o <=> A1- + oh # Reaction 490 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.47e+04} +- equation: A1 + o <=> c6h5o + h # Reaction 491 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 4530.0} +- equation: A1 + h <=> A1- + h2 # Reaction 492 + rate-constant: {A: 2.51e+14, b: 0.0, Ea: 1.602e+04} +- equation: A1 + oh <=> A1- + h2o # Reaction 493 + rate-constant: {A: 1.45e+13, b: 0.0, Ea: 4491.0} +- equation: A1 + c2h <=> A1- + c2h2 # Reaction 494 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: A1- + o <=> c5h5 + co # Reaction 495 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: A1- + oh <=> c6h5o + h # Reaction 496 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h5 + c4h2 <=> A1c2h + h # Reaction 497 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 1788.0} +- equation: A1c2h- + h (+ M) <=> A1c2h (+ M) # Reaction 498 + type: falloff + low-P-rate-constant: {A: 6.6e+75, b: -16.3, Ea: 1.391e+04} + high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 1.0, T3: 0.1, T1: 584.9, T2: 6113.0} + efficiencies: {co: 1.5, h2o: 6.0, h2: 2.0} +- equation: c4h3 + c4h2 <=> A1c2h- # Reaction 499 + rate-constant: {A: 9.6e+70, b: -17.77, Ea: 3.112e+04} +- equation: A1- + c4h2 <=> A1c2h + c2h # Reaction 500 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2.186e+04} +- equation: A1- + c2h3 <=> A1c2h + h2 # Reaction 501 + rate-constant: {A: 7.9e+12, b: 0.0, Ea: 6358.0} +- equation: A1- + c4h4 <=> A1c2h + c2h3 # Reaction 502 + rate-constant: {A: 3.2e+11, b: 0.0, Ea: 1352.0} +- equation: A1 + c2h <=> A1c2h + h # Reaction 503 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: A1- + c2h <=> A1c2h # Reaction 504 + rate-constant: {A: 5.24e+14, b: -0.5, Ea: 596.1} +- equation: A1c2h + o <=> A1c2h- + oh # Reaction 505 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 8147.0} +- equation: A1c2h + o <=> c6h5o + c2h # Reaction 506 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 4491.0} +- equation: A1c2h + h <=> A1c2h- + h2 # Reaction 507 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 9701.0} +- equation: A1c2h + h <=> A1- + c2h2 # Reaction 508 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 9701.0} +- equation: A1c2h + oh <=> A1c2h- + h2o # Reaction 509 + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 4570.0} +- equation: A1c2h + oh <=> A1- + ch2co # Reaction 510 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -993.5} +- equation: A1c2h + c2h <=> A1c2h- + c2h2 # Reaction 511 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 c4h4 <=> A1c2h3 # Reaction 512 + rate-constant: {A: 1.8e+20, b: -1.9, Ea: 4.02e+04} +- equation: c4h5 + c4h4 <=> A1c2h3 + h # Reaction 513 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 596.1} +- equation: A1 + c2h3 <=> A1c2h3 + h # Reaction 514 + rate-constant: {A: 7.9e+11, b: 0.0, Ea: 6358.0} +- equation: A1- + c2h3 <=> A1c2h3 # Reaction 515 + rate-constant: {A: 1.06e+26, b: -4.0, Ea: 5266.0} +- equation: A1- + c2h4 <=> A1c2h3 + h # Reaction 516 + rate-constant: {A: 2.51e+12, b: 0.0, Ea: 6150.0} +- equation: A1c2h3 + o <=> A1- + ch2cho # Reaction 517 + rate-constant: {A: 3.0e+08, b: 1.45, Ea: 894.2} +- equation: A1c2h3 + o <=> A1- + ch3 + co # Reaction 518 + rate-constant: {A: 1.92e+07, b: 1.83, Ea: 218.6} +- equation: c4h5 + A1 => A2 + h2 + h # Reaction 519 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 2987.0} +- equation: 2 c5h5 <=> A2 + 2 h # Reaction 520 + rate-constant: {A: 4.3e+13, b: 0.0, Ea: 9713.0} +- equation: 2 c5h5 <=> A2 + h2 # Reaction 521 + rate-constant: {A: 4.3e+36, b: -6.3, Ea: 4.537e+04} +- equation: A1- + c4h3 <=> A2 # Reaction 522 + rate-constant: {A: 3.18e+23, b: -3.2, Ea: 4232.0} +- equation: A1- + c4h3 <=> A2- + h # Reaction 523 + rate-constant: {A: 2.0e-10, b: 7.1, Ea: 1562.0} +- equation: A1- + c4h4 <=> A2 + h # Reaction 524 + rate-constant: {A: 3.3e+33, b: -5.7, Ea: 2.533e+04} +- equation: A1c2h- + c2h2 <=> A2- # Reaction 525 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 1.013e+04} +- equation: A2 + o <=> ch2co + A1c2h # Reaction 526 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 4501.0} +- equation: A2 + o <=> A2- + oh # Reaction 527 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.47e+04} +- equation: A2 + h <=> A2- + h2 # Reaction 528 + rate-constant: {A: 2.5e+14, b: 0.0, Ea: 1.59e+04} +- equation: A2 + oh <=> A2- + h2o # Reaction 529 + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 4570.0} +- equation: A2 + oh => A1c2h + ch2co + h # Reaction 530 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 1.053e+04} +- equation: A2- + h <=> A2 # Reaction 531 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: A1c2h- + c4h4 <=> A2r5 + h # Reaction 532 + rate-constant: {A: 1.6e+16, b: -1.33, Ea: 6557.0} +- equation: A2- + c2h2 <=> A2r5 + h # Reaction 533 + rate-constant: {A: 1.9e+31, b: -5.26, Ea: 2.086e+04} +- equation: A2r5 <=> A1c2h + c4h2 # Reaction 534 + rate-constant: {A: 2.0e+16, b: 0.0, Ea: 1.152e+05} +- equation: A2r5 + oh <=> A2- + ch2co # Reaction 535 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 9935.0} +- equation: c4h2 + A2r5 => A4 # Reaction 536 + rate-constant: {A: 241.3, b: 2.2313, Ea: -1131.0} +- equation: A1c2h + A1c2h- <=> A4 + h # Reaction 537 + rate-constant: {A: 1.1e+24, b: -2.92, Ea: 1.592e+04} +- equation: A2 + A1- <=> A4 + h + h2 # Reaction 538 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 4968.0} +- equation: A2- + A1 <=> A4 + h + h2 # Reaction 539 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 4968.0} +- equation: A2- + A1- => A4 + h2 # Reaction 540 + rate-constant: {A: 4.3e+37, b: -6.3, Ea: 4.477e+04} +- equation: A1c2h + A1- <=> A3 + h # Reaction 541 + rate-constant: {A: 1.1e+23, b: -2.92, Ea: 1.592e+04} +- equation: A1c2h- + A1 <=> A3 + h # Reaction 542 + rate-constant: {A: 1.1e+23, b: -2.92, Ea: 1.592e+04} +- equation: A2- + c4h4 <=> A3 + h # Reaction 543 + rate-constant: {A: 3.3e+33, b: -5.7, Ea: 2.533e+04} +- equation: A2- + c4h2 <=> A3- # Reaction 544 + rate-constant: {A: 3.3e+33, b: -5.7, Ea: 2.533e+04} +- equation: A2r5 + c2h2 => A3 # Reaction 545 + rate-constant: {A: 2.765e+04, b: 2.45, Ea: 2.908e+04} +- equation: A2 + c4h2 => A3 # Reaction 546 + rate-constant: {A: 2.765e+04, b: 2.45, Ea: 2.908e+04} +- equation: A3 + o <=> A3- + oh # Reaction 547 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.47e+04} +- equation: A3 + h <=> A3- + h2 # Reaction 548 + rate-constant: {A: 2.5e+14, b: 0.0, Ea: 1.59e+04} +- equation: A3 + oh <=> A3- + h2o # Reaction 549 + rate-constant: {A: 1.7e+12, b: 1.42, Ea: 1496.0} +- equation: A3- + o2 => co + hco + A2r5 # Reaction 550 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 7352.0} +- equation: A3- + h <=> A3 # Reaction 551 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: A3- + c2h2 <=> A4 + h # Reaction 552 + rate-constant: {A: 6.6e+24, b: -3.36, Ea: 1.768e+04} +- equation: A4 + oh <=> A3- + ch2co # Reaction 553 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.173e+04} diff --git a/data/nasa.yaml b/data/nasa.yaml new file mode 100644 index 0000000000..9cfd03167a --- /dev/null +++ b/data/nasa.yaml @@ -0,0 +1,10898 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:09 -0500 +input-files: [nasa.cti] + +species: +- name: Electron + composition: {E: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902] +- name: AL + composition: {Al: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.11112433, -3.5938231e-03, 8.14749313e-06, -8.08808966e-09, 2.93132463e-12, + 3.8828339e+04, 2.84045724] + - [2.53385701, -4.65859492e-05, 2.82798048e-08, -8.54362013e-12, 1.02207983e-15, + 3.89045662e+04, 5.37984173] +- name: AL+ + composition: {Al: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.09028141e+05, 3.79100586] + - [2.51215337, -2.610113e-05, 1.90360463e-08, -5.68881493e-12, 6.00529995e-16, + 1.09023995e+05, 3.72538261] +- name: AL- + composition: {Al: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.64731898, -7.20371592e-04, 1.02539612e-06, -3.51118197e-11, -2.38932974e-13, + 3.30049252e+04, 5.30876665] + - [2.18963489, 8.03446211e-04, -3.79389535e-07, 6.90059853e-11, -4.39884116e-15, + 3.3096026e+04, 7.55557187] +- name: ALBO2 + composition: {Al: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3087234, 0.018890539, -2.0633348e-05, 1.0251324e-08, -1.6941283e-12, + -6.6482167e+04, 14.4770185] + - [7.1722995, 2.9780741e-03, -1.2431107e-06, 2.3188779e-10, -1.6041208e-14, + -6.7683682e+04, -9.98173976] +- name: ALBr + composition: {Al: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4900611, 4.5476797e-03, -8.1935578e-06, 6.8666152e-09, -2.1765058e-12, + 729.45306, 7.88664757] + - [4.3822424, 2.1200707e-04, -7.0764447e-08, 1.0659018e-11, 1.4830266e-16, + 576.16849, 3.73910857] +- name: ALBr3 + composition: {Al: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.2537206, 0.016080217, -2.8659758e-05, 2.3616076e-08, -7.3931314e-12, + -5.1735211e+04, 2.68365807] + - [9.615059, 4.4468546e-04, -1.9902983e-07, 3.9251818e-11, -2.8427975e-15, + -5.2349544e+04, -13.119109] +- name: ALC + composition: {Al: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6422483, 6.4465161e-03, -9.5892376e-06, 6.9040805e-09, -1.9430779e-12, + 8.1929874e+04, 10.267362] + - [4.1564478, 4.469249e-04, -1.746704e-07, 3.4304336e-11, -2.4772706e-15, + 8.1606605e+04, 2.90472521] +- name: ALCL + composition: {Al: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1222286, 5.9280474e-03, -1.0415832e-05, 8.5551065e-09, -2.672238e-12, + -7307.5839, 8.25335614] + - [4.3395271, 2.4838874e-04, -8.2921852e-08, 1.2342319e-11, -2.3755818e-17, + -7528.1081, 2.53729424] +- name: ALCL+ + composition: {Al: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8698352, 6.6534586e-03, -1.1327707e-05, 9.0702974e-09, -2.779464e-12, + 1.0259741e+05, 10.0199526] + - [4.6284965, -3.4750535e-04, 2.2997351e-07, -2.4279798e-11, -2.6440544e-16, + 1.0220447e+05, 1.43039989] +- name: ALCLF + composition: {Al: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2175968, 0.014524549, -2.3922488e-05, 1.8621609e-08, -5.5903667e-12, + -6.0305508e+04, 12.2718185] + - [6.4262622, 6.7861168e-04, -3.1186392e-07, 6.2142379e-11, -4.2519573e-15, + -6.0938769e+04, -3.06227076] +- name: ALCLF+ + composition: {Al: 1, Cl: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7341292, 0.013889043, -2.2222539e-05, 1.6937683e-08, -5.0061342e-12, + 3.1647755e+04, 6.66914747] + - [6.8835905, 7.0509366e-04, -3.1366088e-07, 6.160731e-11, -4.4490537e-15, + 3.100599e+04, -8.48211353] +- name: ALCLF2 + composition: {Al: 1, Cl: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4905245, 0.023410622, -3.6730802e-05, 2.7577485e-08, -8.0570874e-12, + -1.2197857e+05, 10.3598344] + - [8.8674544, 1.2933319e-03, -5.7468796e-07, 1.1278419e-10, -8.1398154e-15, + -1.230925e+05, -15.6007846] +- name: ALCL2 + composition: {Al: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9336741, 0.012928918, -2.2767992e-05, 1.8605515e-08, -5.7900279e-12, + -3.5296619e+04, 9.40186676] + - [6.6414133, 4.3391907e-04, -2.0342456e-07, 4.0900135e-11, -2.7209375e-15, + -3.5794689e+04, -3.34843904] +- name: ALCL2+ + composition: {Al: 1, Cl: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3561128, 0.012640612, -2.155406e-05, 1.7222753e-08, -5.2744473e-12, + 5.6169736e+04, 4.49304738] + - [7.0954577, 4.652547e-04, -2.0766479e-07, 4.0879906e-11, -2.9568914e-15, + 5.5643775e+04, -8.51809862] +- name: ALCL2- + composition: {Al: 1, Cl: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2510946, 0.011968562, -2.1538229e-05, 1.786923e-08, -5.6220753e-12, + -5.9513061e+04, 7.39326185] + - [6.7125618, 3.4656836e-04, -1.5884354e-07, 2.9950063e-11, -1.6544815e-15, + -5.9954257e+04, -4.13632915] +- name: ALCL2F + composition: {Al: 1, Cl: 2, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2551664, 0.022016789, -3.6276986e-05, 2.8274842e-08, -8.5011095e-12, + -9.7088887e+04, 8.02488765] + - [9.1476067, 9.7669159e-04, -4.3488676e-07, 8.5464075e-11, -6.1739474e-15, + -9.8060287e+04, -15.3791197] +- name: ALCL3 + composition: {Al: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9132665, 0.021031864, -3.6546931e-05, 2.9586812e-08, -9.1451005e-12, + -7.2441056e+04, 4.94299604] + - [9.4041083, 6.8641872e-04, -3.066385e-07, 6.0391509e-11, -4.3693574e-15, + -7.3285813e+04, -16.2963831] +- name: ALF + composition: {Al: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6472925, 6.0822686e-03, -8.5963429e-06, 5.8979837e-09, -1.5886765e-12, + -3.294926e+04, 9.31391243] + - [4.1261395, 4.6268054e-04, -1.7477733e-07, 3.0015484e-11, -1.5328841e-15, + -3.3275938e+04, 2.06640743] +- name: ALF+ + composition: {Al: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7253053, 4.8120313e-03, -5.4411719e-06, 2.7439084e-09, -3.5875192e-13, + 8.2250468e+04, 9.72336109] + - [3.3522186, 1.3103867e-03, -1.4318383e-07, -4.544233e-11, 7.3420749e-15, + 8.22325e+04, 7.08370839] +- name: ALF2 + composition: {Al: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7408465, 0.014466745, -2.1520619e-05, 1.5411989e-08, -4.3229797e-12, + -8.4834594e+04, 12.6766818] + - [6.15793, 9.8132287e-04, -4.4535028e-07, 8.820596e-11, -6.1262255e-15, + -8.5566479e+04, -3.95119233] +- name: ALF2+ + composition: {Al: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1239176, 0.014523056, -2.1315443e-05, 1.5156133e-08, -4.2374096e-12, + 9654.5072, 7.47417645] + - [6.5925394, 1.0319489e-03, -4.573944e-07, 8.9620599e-11, -6.4609825e-15, + 8899.1943, -9.45969765] +- name: ALF2- + composition: {Al: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.671535, 0.015601944, -2.4419322e-05, 1.8253169e-08, -5.3064775e-12, + -1.105086e+05, 12.3382337] + - [6.2666745, 8.3711172e-04, -3.6840021e-07, 7.0150477e-11, -4.6876298e-15, + -1.112529e+05, -5.02117966] +- name: ALF2O + composition: {Al: 1, F: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.087409, 0.023833239, -3.6062983e-05, 2.6268919e-08, -7.485676e-12, + -1.350654e+05, 11.8936718] + - [8.8205622, 1.2548694e-03, -5.4524465e-07, 1.203686e-10, -9.6483599e-15, + -1.3630668e+05, -16.0428722] +- name: ALF2O- + composition: {Al: 1, F: 2, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9197597, 0.024094013, -3.6080944e-05, 2.6067848e-08, -7.3808379e-12, + -1.5918152e+05, 11.8310822] + - [8.6142786, 1.5784596e-03, -7.0029115e-07, 1.3729212e-10, -9.9013985e-15, + -1.6040336e+05, -15.8792508] +- name: ALF3 + composition: {Al: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.10285412, 0.0223455765, -3.1458869e-05, 2.11582073e-08, -5.53896073e-12, + -1.47126797e+05, 10.1597069] + - [8.72897229, 1.31428559e-03, -5.17599581e-07, 8.86782789e-11, -5.52837363e-15, + -1.4839033e+05, -17.5036661] +- name: ALF4- + composition: {Al: 1, F: 4, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5878593, 0.039930441, -6.5736914e-05, 5.1163055e-08, -1.5358695e-11, + -2.4159649e+05, 11.301577] + - [11.471451, 1.7525786e-03, -7.8064227e-07, 1.5344474e-10, -1.1086374e-14, + -2.4336036e+05, -31.198075] +- name: ALH + composition: {Al: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6576857, -1.9744698e-03, 6.8663398e-06, -6.2041404e-09, 1.8663103e-12, + 3.0146458e+04, 2.08851103] + - [3.3366898, 1.2877864e-03, -4.9869941e-07, 9.2294633e-11, -6.3451694e-15, + 3.0091761e+04, 3.09548823] +- name: ALI + composition: {Al: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.37619386, 6.20358e-03, -1.33437988e-05, 1.2897804e-08, -4.59262508e-12, + 6984.68944, 9.20980277] + - [4.30067835, 3.94526798e-04, -1.94717877e-07, 4.31766594e-11, -2.50995942e-15, + 6877.33839, 5.1955499] +- name: ALI3 + composition: {Al: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.9761298, 0.013212778, -2.3829073e-05, 1.9796393e-08, -6.2336276e-12, + -2.5741585e+04, 2.14766716] + - [9.7092496, 3.3664692e-04, -1.5094854e-07, 2.9813158e-11, -2.1617994e-15, + -2.6233996e+04, -10.6639943] +- name: ALN + composition: {Al: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.644865, 6.5416876e-03, -9.8625339e-06, 7.1882323e-09, -2.0444845e-12, + 6.1897382e+04, 10.8478644] + - [4.1450468, 4.8560962e-04, -2.0126409e-07, 4.1259488e-11, -2.8854308e-15, + 6.158324e+04, 3.58234298] +- name: ALO + composition: {Al: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8116103, 3.9584261e-03, -3.3695304e-06, 6.7330497e-10, 4.0089455e-13, + 7065.5037, 9.20895753] + - [3.3139064, 1.0452421e-03, 2.7485533e-07, -1.7928606e-10, 1.9987813e-14, + 7094.3336, 7.20963423] +- name: ALO+ + composition: {Al: 1, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9414434, 5.2592168e-03, -7.3439073e-06, 5.3316783e-09, -1.5783336e-12, + 1.1837469e+05, 9.73538252] + - [4.1908467, 6.9358198e-04, -3.4459999e-07, 7.6172327e-11, -5.90324e-15, + 1.1807439e+05, 3.52951982] +- name: ALO- + composition: {Al: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7226754, 4.9475518e-03, -5.7571754e-06, 3.14244e-09, -6.4152832e-13, + -3.3391296e+04, 8.83631372] + - [4.0380555, 5.583711e-04, -2.1888665e-07, 3.8533024e-11, -2.109555e-15, + -3.3710089e+04, 2.24480652] +- name: ALOCL + composition: {Al: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2444409, 0.014117005, -1.9322038e-05, 1.1962798e-08, -2.706918e-12, + -4.3312343e+04, 8.00537211] + - [6.78052, 7.9662822e-04, -3.4233355e-07, 6.5022648e-11, -4.5519197e-15, + -4.4080832e+04, -9.30014039] +- name: ALOF + composition: {Al: 1, O: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0391461, 0.018948762, -2.897877e-05, 2.1360941e-08, -6.1579873e-12, + -7.1182333e+04, 12.3865982] + - [6.4521622, 1.1926595e-03, -5.2893137e-07, 1.0367811e-10, -7.4765367e-15, + -7.2116363e+04, -9.01812781] +- name: ALOH + composition: {Al: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6132211, 2.7716894e-03, 7.415783e-06, -1.1354602e-08, 4.5569559e-12, + -2.2586797e+04, 10.0753303] + - [3.6860674, 3.3636822e-03, -1.2466244e-06, 2.1382205e-10, -1.3898319e-14, + -2.3046105e+04, 3.69015559] +- name: ALOH+ + composition: {Al: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9603439, 7.919114e-03, -2.2857959e-06, -4.0103789e-09, 2.5707596e-12, + 6.4510185e+04, 14.1061776] + - [4.1501987, 2.8925212e-03, -1.0565414e-06, 1.7945167e-10, -1.1587014e-14, + 6.3892888e+04, 2.64013812] +- name: ALOH- + composition: {Al: 1, O: 1, H: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9130204, 5.9530715e-03, -3.0558054e-06, -1.2598709e-09, 1.2886094e-12, + -2.8781827e+04, 10.6224669] + - [4.3010718, 2.1668503e-03, -7.3988645e-07, 1.1821055e-10, -7.2208841e-15, + -2.9134095e+04, 3.52700755] +- name: ALO2 + composition: {Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2545148, 0.014275844, -2.1103248e-05, 1.5056259e-08, -4.2142614e-12, + -1.1812582e+04, 8.30255493] + - [6.6064641, 1.0802252e-03, -5.2229344e-07, 1.132422e-10, -8.5290968e-15, + -1.2532432e+04, -8.01717587] +- name: ALO2- + composition: {Al: 1, O: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0812038, 0.013039654, -1.7119922e-05, 1.09787e-08, -2.794212e-12, + -6.0206203e+04, 7.50156686] + - [6.3687482, 1.279203e-03, -5.6503991e-07, 1.1046379e-10, -7.9512442e-15, + -6.0972009e+04, -8.79879504] +- name: ALO2H + composition: {Al: 1, O: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4800456, 0.016149264, -1.6033524e-05, 6.4466166e-09, -4.0994769e-13, + -5.6682759e+04, 12.307071] + - [6.4264346, 3.2230362e-03, -1.2139348e-06, 2.10745e-10, -1.3828e-14, + -5.7626154e+04, -7.45759256] +- name: ALS + composition: {Al: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.71455183, 7.31180725e-03, -1.26528925e-05, 1.01796165e-08, -2.87613387e-12, + 2.76434914e+04, 10.5669599] + - [1.98171118, 3.97526437e-03, -1.49428858e-06, 2.2636587e-10, -1.21036384e-14, + 2.82405754e+04, 15.9882273] +- name: AL2 + composition: {Al: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] 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1000.0, 5000.0] + data: + - [3.1618118, 0.06889889, -1.096586e-04, 8.3293342e-08, -2.4561049e-11, + -3.1994248e+05, 12.212564] + - [18.829846, 3.620223e-03, -1.6085552e-06, 3.1566252e-10, -2.2780287e-14, + -3.231511e+05, -63.240079] +- name: AL2I6 + composition: {Al: 2, I: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [16.225498, 0.025938439, -4.7642352e-05, 4.0083685e-08, -1.2737184e-11, + -6.4519497e+04, -26.5404143] + - [21.503191, 5.7594193e-04, -2.5839028e-07, 5.1045977e-11, -3.7017738e-15, + -6.5449131e+04, -51.1660663] +- name: AL2O + composition: {Al: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0732656, 0.011307613, -1.6565162e-05, 1.1784284e-08, -3.3005503e-12, + -1.905423e+04, 4.40834831] + - [6.7720627, 8.2550092e-04, -3.6291001e-07, 6.95313e-11, -4.7345211e-15, + -1.9643197e+04, -8.77233129] +- name: AL2O+ + composition: {Al: 2, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1045736, 0.011978351, -1.8522589e-05, 1.3756691e-08, -3.9867423e-12, + 7.6852703e+04, 5.10257248] + - [6.8797855, 7.0749877e-04, -3.1419244e-07, 6.1640983e-11, -4.4478698e-15, + 7.6270756e+04, -8.33181442] +- name: AL2O2 + composition: {Al: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7596411, 0.029997599, -5.2190497e-05, 4.2282686e-08, -1.307536e-11, + -4.9226032e+04, 11.100772] + - [9.1590976, 9.6853927e-04, -4.3258513e-07, 8.517884e-11, -6.161537e-15, + -5.0428059e+04, -19.156468] +- name: AL2O2+ + composition: {Al: 2, O: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3421904, 0.028111249, -4.9547178e-05, 4.0509752e-08, -1.261031e-11, + 6.6362506e+04, 9.29024167] + - [9.2751693, 8.3587223e-04, -3.7361608e-07, 7.3605168e-11, -5.3262794e-15, + 6.5264068e+04, -18.6772586] +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 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1.6363196e+05, 2.41907708] + - [2.51207118, -2.60008491e-05, 1.90411755e-08, -5.71840071e-12, 6.06893037e-16, + 1.63627851e+05, 2.35392699] +- name: B- + composition: {B: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.50120271, -5.73427208e-06, 1.09670435e-08, -9.50303533e-12, 3.08935774e-15, + 6.26415806e+04, 4.61078138] + - [2.50007592, -8.17294256e-08, 3.29965783e-11, -5.74649652e-15, 3.62366056e-19, + 6.26417693e+04, 4.61598593] +- name: BCL + composition: {B: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8364463, 4.4368812e-03, -4.3887522e-06, 1.5161078e-09, 3.2646195e-14, + 1.6001361e+04, 8.34533209] + - [4.1020571, 4.8659193e-04, -1.8864326e-07, 3.5833342e-11, -2.5099069e-15, + 1.5687958e+04, 1.95525119] +- name: BCL+ + composition: {B: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8124197, 4.6006392e-03, -4.8119962e-06, 1.9672216e-09, -1.3837802e-13, + 1.4744849e+05, 9.15668245] + - [4.1060888, 4.727417e-04, -1.7928584e-07, 3.2416137e-11, -2.0545758e-15, + 1.4713097e+05, 2.64272945] +- name: BCLF + composition: {B: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3120234, 7.4198763e-03, -4.3485949e-06, -1.1374057e-09, 1.376389e-12, + -3.9017548e+04, 10.9483563] + - [5.7076757, 1.4100203e-03, -6.0114137e-07, 1.1367044e-10, -7.9368063e-15, + -3.9693327e+04, -1.53503838] +- name: BCL2 + composition: {B: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2974786, 0.012082576, -1.6123755e-05, 9.6265856e-09, -2.0599199e-12, + -1.0956537e+04, 11.0425333] + - [6.4459838, 5.7927948e-04, -2.6049705e-07, 6.3596358e-11, -5.3982215e-15, + -1.1661304e+04, -4.46086977] +- name: BCL2+ + composition: {B: 1, Cl: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2704931, 0.010603791, -1.4229838e-05, 8.5372831e-09, -1.8349671e-12, + 7.9436016e+04, 4.07645069] + - [6.9266627, 6.7777633e-04, -3.2101496e-07, 6.8344422e-11, -5.0073592e-15, + 7.8857822e+04, -8.93462661] +- name: BCL2- + composition: {B: 1, Cl: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2358791, 0.011690219, -1.4778259e-05, 8.2181546e-09, -1.5657913e-12, + -1.8981815e+04, 10.6900104] + - [6.3518218, 7.7028848e-04, -4.4699863e-07, 1.3831178e-10, -1.3221995e-14, + -1.9705432e+04, -4.77472073] +- name: BCL3 + composition: {B: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7395265, 0.018105813, -2.1340461e-05, 1.0828335e-08, -1.7325967e-12, + -5.0214609e+04, 9.05312747] + - [8.598538, 1.5531923e-03, -6.7000602e-07, 1.2789112e-10, -9.0000059e-15, + -5.1357071e+04, -15.1584297] +- name: BF + composition: {B: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - 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5000.0] + data: + - [3.1424581, 6.4104579e-03, -1.2386461e-06, -4.12201e-09, 2.3472367e-12, + -9.7672964e+04, 9.22523232] + - [5.3100348, 2.0020439e-03, -9.723551e-07, 2.1641443e-10, -1.6640881e-14, + -9.8336928e+04, -2.32776078] +- name: BF3 + composition: {B: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4468244, 0.015276312, -1.0784617e-05, 6.8907502e-10, 1.4893187e-12, + -1.3790135e+05, 12.5678211] + - [7.0241985, 3.2221559e-03, -1.3705154e-06, 2.5919671e-10, -1.812231e-14, + -1.3918072e+05, -11.1843009] +- name: BH + composition: {B: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6862206, -1.3055435e-03, 2.6742105e-06, -9.1073738e-10, -1.5591136e-13, + 5.217633e+04, -0.0552454012] + - [2.8919079, 1.5832946e-03, -5.8261729e-07, 1.0242068e-10, -6.7669569e-15, + 5.2328714e+04, 3.79624329] +- name: BHF2 + composition: {B: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4053602, 9.2755844e-03, 1.3386461e-06, -8.6807895e-09, 4.1211015e-12, + -8.9388409e+04, 12.8880441] + - [5.3184527, 4.7444466e-03, -1.9337858e-06, 3.5508382e-10, -2.4293667e-14, + -9.0375012e+04, -3.04314031] +- name: BH2 + composition: {B: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3958282, 7.477626e-03, -7.2019514e-06, 4.5826398e-09, -1.251068e-12, + 2.316265e+04, 6.07647039] + - [3.3625285, 3.9012854e-03, -1.5097551e-06, 2.6672805e-10, -1.7713053e-14, + 2.2919028e+04, 1.25928259] +- name: BH3 + composition: {B: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9487033, -5.2170543e-04, 7.6481164e-06, -4.6148694e-09, 5.6318616e-13, + 1.1618809e+04, -0.0455174579] + - [2.0621726, 7.2655895e-03, -2.7510337e-06, 4.7803709e-10, -3.1334285e-14, + 1.1923753e+04, 8.84945083] +- name: BN + composition: {B: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5375065, -1.3556586e-03, 6.2214189e-06, -6.1683269e-09, 1.9872461e-12, + 5.6329743e+04, 5.56317675] + - [3.5981832, 8.7176805e-04, -2.9972644e-07, 5.6036944e-11, -4.0750421e-15, + 5.6171241e+04, 4.60022525] +- name: BO + composition: {B: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.729725, -2.0878324e-03, 5.7362849e-06, -4.3894828e-09, 1.0916632e-12, + -1061.8859, 3.62554104] + - [3.1564956, 1.3816589e-03, -5.504963e-07, 9.9116678e-11, -6.4164546e-15, + -1030.3422, 6.03748954] +- name: BOCL + composition: {B: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2705321, 0.01022775, -1.2070163e-05, 7.2025562e-09, -1.6914738e-12, + -3.9378208e+04, 7.34930225] + - [5.7135566, 1.8664689e-03, -7.7487898e-07, 1.4398572e-10, -9.9317745e-15, + -3.9977353e+04, -4.88040355] +- name: BOF + composition: {B: 1, O: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.23703738, 0.0133495496, -1.81530614e-05, 1.36093676e-08, -4.24382397e-12, + -7.35283735e+04, 11.0069411] + - [5.39296603, 2.074445e-03, -7.93600586e-07, 1.33476571e-10, -8.21779331e-15, + -7.43113852e+04, -4.76500535] +- name: BOF2 + composition: {B: 1, O: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7445977, 0.018693277, -1.5246164e-05, 2.655947e-09, 1.3798606e-12, + -1.0186758e+05, 17.353139] + - [7.3077233, 2.990362e-03, -1.3059617e-06, 2.5308242e-10, -1.7687333e-14, + -1.0334576e+05, -11.192416] +- name: BO2 + composition: {B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1212048, 8.4680883e-03, -4.5972278e-06, -1.6420021e-09, 1.6658233e-12, + -3.5483307e+04, 7.54789163] + - [5.8198434, 1.8626574e-03, -8.1302797e-07, 1.5735821e-10, -1.0944238e-14, + -3.6255117e+04, -6.56090797] +- name: BO2- + composition: {B: 1, O: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4916337, 9.7470644e-03, -8.7640864e-06, 3.5802544e-09, -4.0611221e-13, + -8.4641218e+04, 9.2268957] + - [4.8805169, 2.6743651e-03, -1.0932194e-06, 2.0080873e-10, -1.3717769e-14, + -8.5284324e+04, -3.0092764] +- name: BS + composition: {B: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1742046, 9.8544972e-04, 2.7711319e-06, -4.3751801e-09, 1.7616179e-12, + 2.8230624e+04, 7.5338624] + - [3.7068542, 9.8682895e-04, -4.7495266e-07, 1.0654601e-10, -8.0519643e-15, + 2.8012816e+04, 4.4246209] +- name: B2 + composition: {B: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.79099744, -5.87536359e-03, 3.00514162e-05, -3.91439173e-08, 1.60419428e-11, + 9.87229998e+04, 3.43463203] + - [5.23869155, -5.23607507e-04, 1.69704978e-07, -2.06549042e-11, 9.41435925e-16, + 9.79873828e+04, -6.00742217] +- name: B2O + composition: {B: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.529473, 3.1993826e-03, 3.0329257e-06, -5.7491255e-09, 2.2847349e-12, + 1.0363201e+04, 6.23963143] + - [4.7300538, 2.3941486e-03, -1.0008324e-06, 1.869751e-10, -1.2953672e-14, + 9885.3354, -0.635851289] +- name: B2O2 + composition: {B: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6807078, 0.015361132, -1.8606097e-05, 1.2171451e-08, -3.2411018e-12, + -5.6486647e+04, 4.35612734] + - [6.9938574, 3.5940393e-03, -1.4753611e-06, 2.7225124e-10, -1.8695996e-14, + -5.7296178e+04, -12.1677771] +- name: B2O3 + composition: {B: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6608837, 0.020262076, -2.1947338e-05, 1.2253004e-08, -2.7038402e-12, + -1.0236524e+05, 8.10622068] + - [8.3994106, 4.7436338e-03, -1.9552304e-06, 3.6187749e-10, -2.4907232e-14, + -1.0357158e+05, -15.8100009] +- name: B3O3CL3 + composition: {B: 3, O: 3, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0444983, 0.054260597, -5.5750761e-05, 2.2223128e-08, -1.4181295e-12, + -1.9941632e+05, 9.05672255] + - [19.282564, 6.3172581e-03, -2.7242926e-06, 5.204791e-10, -3.667779e-14, + -2.0320883e+05, -67.8851521] +- name: B3O3F3 + composition: {B: 3, O: 3, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0798861, 0.045636592, -3.3098826e-05, 2.5538839e-09, 4.4358761e-12, + -2.8712213e+05, 11.4753917] + - [16.858616, 8.8685754e-03, -3.7881058e-06, 7.1870401e-10, -5.0376917e-14, + -2.9093104e+05, -59.8587523] +- name: B3O3H3 + composition: {B: 3, O: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.76989078, 0.02534259, 1.22486701e-05, -3.73057611e-08, 1.74556897e-11, + -1.48431026e+05, 11.5218019] + - [12.1201212, 0.0122811209, -4.60922487e-06, 7.65824542e-10, -4.67623793e-14, + -1.51648629e+05, -39.8918007] +- name: Ba + composition: {Ba: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5038777, -3.7803914e-05, 1.2914966e-07, -1.8400409e-10, 9.2934829e-14, + 2.0792544e+04, 6.21674222] + - [7.9730545, -0.011161215, 7.1172147e-06, -1.5336673e-09, 1.08767e-13, + 1.8889966e+04, -23.4876848] +- name: BaBr + composition: {Ba: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1714553, 1.5960813e-03, -2.8886542e-06, 2.4767147e-09, -7.98307e-13, + -1.4594495e+04, 8.38620677] + - [4.3689774, 3.9075887e-04, -2.9901749e-07, 1.0641301e-10, -9.8416049e-15, + -1.4617685e+04, 7.52526087] +- name: BaBr2 + composition: {Ba: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.3405275, 3.0561952e-03, -5.7285864e-06, 4.8875968e-09, -1.5688081e-12, + -5.3062316e+04, 4.31943715] + - [6.9502338, 5.8066023e-05, -2.6195428e-08, 5.1992828e-12, -3.785277e-16, 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-8.7657595e-15, + -4.0101376e+04, 4.60148546] +- name: BaF+ + composition: {Ba: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1617464, 4.8876079e-03, -7.1219882e-06, 4.7144971e-09, -1.1458983e-12, + 1.6960464e+04, 9.54623291] + - [6.4945565, -4.1130056e-03, 2.5882808e-06, -5.0458698e-10, 3.071956e-14, + 1.5960651e+04, -7.88498449] +- name: BaF2 + composition: {Ba: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.0968239, 7.422625e-03, -1.1682833e-05, 8.3296218e-09, -2.2216856e-12, + -9.8431595e+04, 5.43692086] + - [6.7977159, 2.2932196e-04, -1.0053521e-07, 1.9428566e-11, -1.3807507e-15, + -9.8763114e+04, -2.69528324] +- name: BaOH + composition: {Ba: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6681831, 0.016883976, -3.1031777e-05, 2.6421048e-08, -8.3953588e-12, + -2.8554668e+04, 11.3434092] + - [5.5178468, 1.4780903e-03, -5.7823307e-07, 1.4040222e-10, -1.2035765e-14, + -2.8959074e+04, -1.49787288] +- name: BaOH+ + composition: {Ba: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.709049, 0.016726525, -3.0767927e-05, 2.6210448e-08, -8.3303839e-12, + 3.1255079e+04, 10.4707909] + - [5.5126019, 1.401384e-03, -4.2350216e-07, 6.0578363e-11, -3.3519653e-15, + 3.0871349e+04, -2.107673] +- name: BaO2H2 + composition: {Ba: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7909356, 0.032075449, -5.9350806e-05, 5.0776385e-08, -1.6181131e-11, + -7.7483558e+04, 8.94869323] + - [9.0824735, 2.7368311e-03, -8.1753678e-07, 1.1534884e-10, -6.2833756e-15, + -7.8186586e+04, -14.6886716] +- name: BaS + composition: {Ba: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4816171, 4.5658135e-03, -8.272641e-06, 6.9372594e-09, -2.2000243e-12, + 3363.6488, 9.04422506] + - [4.4402587, 7.4269398e-04, -1.1795681e-06, 5.7618638e-10, -6.7546324e-14, + 3115.982, 4.28598436] +- name: Be + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 3.8222646e+04, 2.14617316] + - [2.29438566, 4.11669841e-04, -2.64730832e-07, 6.25681388e-11, -3.89281007e-15, + 3.82958055e+04, 3.26731942] +- name: Be+ + composition: {Be: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.45893693e+05, 2.83922927] + - [2.50168976, -5.10373647e-06, 5.2748109e-09, -2.16155049e-12, 3.00713026e-16, + 1.45893277e+05, 2.83066847] +- name: BeBO2 + composition: {Be: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.006912, 0.018044824, -1.6917581e-05, 6.0865373e-09, -1.7276285e-13, + -5.9234197e+04, 15.8055571] + - [6.9108376, 3.2668684e-03, -1.367812e-06, 2.5576211e-10, -1.7727741e-14, + -6.0505715e+04, -9.16165805] +- name: BeBr + composition: {Be: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6591457, 6.7027278e-03, -1.0403711e-05, 7.7655194e-09, -2.2530918e-12, + 1.3433096e+04, 10.735652] + - [4.1943887, 3.9939023e-04, -1.4838873e-07, 2.6762272e-11, -1.5626127e-15, + 1.3115464e+04, 3.32294845] +- name: BeBr2 + composition: {Be: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.6422283, 9.0084451e-03, -1.2698556e-05, 8.7558985e-09, -2.3923194e-12, + -2.9265435e+04, 4.30011933] + - [6.8344872, 7.5429287e-04, -3.3368206e-07, 6.5302349e-11, -4.7041096e-15, + -2.9757117e+04, -6.47179187] +- name: BeCL + composition: {Be: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8321987, 4.4566764e-03, -4.4482161e-06, 1.5852587e-09, 4.5206894e-15, + 6290.6248, 8.89156051] + - [4.1052878, 4.7461701e-04, -1.7996528e-07, 3.2563903e-11, -2.065284e-15, + 5975.306, 2.46451741] +- name: BeCL+ + composition: {Be: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8965984, 5.1267492e-03, -6.4427911e-06, 3.563264e-09, -6.5925088e-13, + 1.1671466e+05, 7.83727045] + - [5.38275, -1.8471198e-03, 1.1123683e-06, -1.6952994e-10, 6.1007091e-15, + 1.1599717e+05, -5.06224135] +- name: BeCLF + composition: {Be: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1024381, 8.501749e-03, -8.9093963e-06, 4.0076232e-09, -5.1627539e-13, + -7.0468736e+04, 4.09916281] + - [6.4402791, 1.1463693e-03, -4.854536e-07, 9.1287865e-11, -6.3443549e-15, + -7.1059771e+04, -7.72869969] +- name: BeCL2 + composition: {Be: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.4927125, 8.0535545e-03, -8.8319239e-06, 4.0897049e-09, -5.3498092e-13, + -4.4952881e+04, 2.69582141] + - [6.7043191, 8.7166468e-04, -3.7255053e-07, 7.0567006e-11, -4.933536e-15, + -4.5494558e+04, -8.42201229] +- name: BeF + composition: {Be: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2761862, 2.5233759e-04, 4.0939944e-06, -5.312815e-09, 1.99549e-12, + -2.1445924e+04, 5.86499651] + - [3.7095295, 8.93836e-04, -3.6113068e-07, 6.7601092e-11, -4.6420833e-15, + -2.1660052e+04, 3.16419241] +- name: BeF2 + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5234274, 9.3890284e-03, -9.5636208e-06, 4.2920989e-09, -5.7751113e-13, + -9.7130461e+04, 4.88397539] + - [6.0457631, 1.5629374e-03, -6.6108197e-07, 1.2447551e-10, -8.6716063e-15, + -9.7779127e+04, -7.91788261] +- name: BeH + composition: {Be: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7312305, -1.9143548e-03, 4.8910325e-06, -3.2925883e-09, 6.6638562e-13, + 3.756556e+04, 0.388608523] + - [3.0570218, 1.4977223e-03, -5.6872963e-07, 1.0260817e-10, -6.9166979e-15, + 3.7639513e+04, 3.40027478] +- name: BeH+ + composition: {Be: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7095712, -1.5852031e-03, 3.6228769e-06, -1.8933221e-09, 1.7173264e-13, + 1.3802866e+05, -0.282896408] + - [2.9015992, 1.6751761e-03, -6.6805503e-07, 1.2510951e-10, -8.1741466e-15, + 1.3816812e+05, 3.55562916] +- name: BeI + composition: {Be: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7826122, 6.8410348e-03, -1.1389896e-05, 8.9924128e-09, -2.7277686e-12, + 1.9396183e+04, 11.0789367] + - [4.2600493, 3.4320819e-04, -1.2759477e-07, 2.4189709e-11, -1.4570142e-15, + 1.9110352e+04, 4.0476677] +- name: BeI2 + composition: {Be: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9373786, 8.7404737e-03, -1.3114724e-05, 9.4928494e-09, -2.6926336e-12, + -9461.6005, 4.82951137] + - 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10.9928305] + - [4.611672, 2.3972013e-03, -8.5489162e-07, 1.4309062e-10, -9.1112399e-15, + -1.5361838e+04, -1.98829207] +- name: BeOH+ + composition: {Be: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9280982, 0.01353424, -1.8654026e-05, 1.3073921e-08, -3.5900576e-12, + 9.0368305e+04, 10.225727] + - [4.6223527, 2.3902571e-03, -8.5549473e-07, 1.4441671e-10, -9.3560294e-15, + 8.9829436e+04, -2.72614661] +- name: BeO2H2 + composition: {Be: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.24184393, 0.039913568, -6.4588281e-05, 5.1023476e-08, -1.5479205e-11, + -8.2741045e+04, 17.313626] + - [7.8550478, 4.647758e-03, -1.6502834e-06, 2.7670623e-10, -1.7826298e-14, + -8.4106259e+04, -18.429466] +- name: BeS + composition: {Be: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9022538, 3.1897413e-03, -1.3651825e-06, -1.509271e-09, 1.2275929e-12, + 3.071076e+04, 7.87585064] + - [5.2040734, -3.8742022e-03, 4.2578891e-06, -1.2560599e-09, 1.1343403e-13, + 3.0226084e+04, -3.57801196] +- name: Be2O + composition: {Be: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7527897, 8.9648699e-03, -5.5859247e-06, -3.4769188e-10, 1.1015472e-12, + -8717.4709, 8.45191895] + - [5.4549734, 2.1970385e-03, -9.2919578e-07, 1.749641e-10, -1.2189982e-14, + -9495.8985, -5.67042265] +- name: Be2OF2 + composition: {Be: 2, O: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8600026, 0.019438982, -1.881876e-05, 7.1009503e-09, -3.7225258e-13, + -1.4703959e+05, 3.24173341] + - [10.311343, 2.9258151e-03, -1.2481987e-06, 2.3652169e-10, -1.655916e-14, + -1.4844623e+05, -24.487683] +- name: Be2O2 + composition: {Be: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7102739, 0.018244939, -1.4377253e-05, 2.1268816e-09, 1.4691993e-12, + -5.0512366e+04, 15.2145102] + - [7.1783652, 3.0796926e-03, -1.3162273e-06, 2.4970614e-10, -1.7496339e-14, + -5.1984876e+04, -12.9255948] +- name: Be3O3 + composition: {Be: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0002692, 0.020005172, 5.7517847e-07, -1.7092805e-08, 8.4862785e-12, + -1.2826867e+05, 15.620953] + - [9.1907322, 7.3623701e-03, -3.1292729e-06, 5.9162589e-10, -4.1360194e-14, + -1.3061849e+05, -23.31688] +- name: Be4O4 + composition: {Be: 4, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.3818438, 0.052384828, -4.0893018e-05, 4.7379707e-09, 4.9954164e-12, + -1.9278356e+05, 30.4130661] + - [14.54703, 8.190373e-03, -3.5162789e-06, 6.6923457e-10, -4.7005963e-14, + -1.9704845e+05, -51.4967659] +- name: Br + composition: {Br: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.48571711, 1.50647525e-04, -5.37267333e-07, 7.20921065e-10, -2.50205558e-13, + 1.27092168e+04, 6.86030804] + - [2.08851053, 7.12118611e-04, -2.70003073e-07, 4.14986299e-11, -2.31188294e-15, + 1.28568767e+04, 9.07351144] +- name: Br2 + composition: {Br: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.34331004, 6.35230769e-03, -1.36418815e-05, 1.317263e-08, -4.68373476e-12, + 2535.15408, 9.07940353] + - [5.18728187, -1.38651104e-03, 9.34745153e-07, -2.07065391e-10, 1.41808517e-14, + 2107.05678, 0.0776223394] +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.60558298, -1.95934335e-04, 1.06737219e-07, -1.6423939e-11, 8.18705752e-16, + 8.54129443e+04, 4.19238681] +- name: C+ + composition: {C: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.61523966, 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-8.6829563e+04, 12.1150667] + - [10.165096, 2.8460042e-03, -1.0926024e-06, 1.8314374e-10, -1.1194059e-14, + -8.884875e+04, -25.7041113] +- name: CCL2 + composition: {C: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8588505, 0.013957938, -2.0038898e-05, 1.3500726e-08, -3.1669715e-12, + 2.7363926e+04, 12.2433131] + - [3.7184999, 5.3449745e-03, -2.3431284e-06, 4.1806177e-10, -2.6765295e-14, + 2.7554793e+04, 9.64597954] +- name: CCL2F2 + composition: {C: 1, Cl: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.8134966, 0.020036835, -9.8986693e-06, -8.7995353e-09, 7.1218552e-12, + -6.1253551e+04, 8.9909711] + - [10.708248, 2.3232186e-03, -9.0073223e-07, 1.5261702e-10, -9.4434958e-15, + -6.3102602e+04, -26.6228765] +- name: CCL3 + composition: {C: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7153357, 0.019443796, -2.4627841e-05, 1.3786464e-08, -2.6638934e-12, + 7782.002, 9.71604259] + - [8.7815473, 1.351613e-03, -5.8249453e-07, 1.1098697e-10, -7.7937264e-15, + 6634.4151, -15.3161324] +- name: CCL3F + composition: {C: 1, Cl: 3, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.8287687, 0.01898174, -1.0360662e-05, -7.8472127e-09, 6.8452752e-12, + -3.6446184e+04, 4.6341373] + - [11.24653, 1.7837698e-03, -6.9260443e-07, 1.1740724e-10, -7.2640292e-15, + -3.8108309e+04, -28.2759858] +- name: CCL4 + composition: {C: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [5.7966299, 0.017977439, -1.0956546e-05, -6.6681807e-09, 6.4554898e-12, + -1.3940965e+04, -0.556959635] + - [11.739096, 1.2837553e-03, -4.9650259e-07, 8.352502e-11, -5.1107224e-15, + -1.541909e+04, -30.7778187] +- name: CF + composition: {C: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4655143, -6.8779805e-04, 5.6784766e-06, 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6.0336602e-03, 6.5858785e-10, -5.2129449e-09, 2.6663021e-12, + 1.1212675e+05, 10.9515563] + - [5.155423, 2.052831e-03, -9.1173911e-07, 1.8272761e-10, -1.321364e-14, + 1.1143122e+05, -0.778766841] +- name: CF3 + composition: {C: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0650168, 0.016424158, -1.0838146e-05, -8.5317997e-10, 2.387807e-12, + -5.7811976e+04, 15.704693] + - [7.2012622, 3.0663935e-03, -1.3144181e-06, 2.4996925e-10, -1.7550928e-14, + -5.9238631e+04, -10.94571] +- name: CF3+ + composition: {C: 1, F: 3, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.2605576, 0.015422323, -9.8956674e-06, -7.8345046e-10, 2.1211892e-12, + 4.9365338e+04, 13.5784551] + - [7.0225406, 3.2441271e-03, -1.3864875e-06, 2.6323637e-10, -1.8464402e-14, + 4.8022318e+04, -11.2065339] +- name: CF4 + composition: {C: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.05143992, 0.0278246468, -2.4652526e-05, 6.74548304e-09, 9.18909316e-13, + -1.13574067e+05, 18.1900899] + - [9.47215359, 3.59525216e-03, -1.40378502e-06, 2.39188188e-10, -1.48558906e-14, + -1.15816337e+05, -24.9709091] +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.52090627, 1.76537235e-03, -4.61475705e-07, 5.92885472e-11, -3.34731962e-15, + 7.11314363e+04, 7.40532163] +- name: CH+ + composition: {C: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.53796552, -7.59260194e-05, -6.09566708e-07, 2.00819522e-09, -1.00806821e-12, + 1.95057229e+05, 0.523237838] + - [4.53726693, -2.05165403e-03, 1.6958717e-06, -3.51097709e-10, 2.22129197e-14, + 1.94661079e+05, -5.02782224] +- name: CHCL + composition: {C: 1, H: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.9613611, 6.1151916e-03, -4.520318e-06, 1.3093389e-09, 7.1578086e-14, + 3.5959983e+04, 9.74349584] + - [5.1566036, 4.5888325e-04, 4.4749023e-07, -1.3606787e-10, 1.0242445e-14, + 3.5310577e+04, -1.75116146] +- name: CHCLF2 + composition: {C: 1, H: 1, Cl: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.468112, 0.015883945, -2.8209015e-06, -1.0478132e-08, 6.0704896e-12, + -5.9570879e+04, 15.1934234] + - [7.9029827, 4.62519e-03, -1.6489867e-06, 2.5910429e-10, -1.4836212e-14, + -6.1234266e+04, -13.7342976] +- name: CHCL2F + composition: {C: 1, H: 1, Cl: 2, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.1107159, 0.016295891, -4.7331187e-06, -9.479816e-09, 6.132375e-12, + -3.5862211e+04, 12.9638499] + - [8.5083923, 4.0345713e-03, -1.4268226e-06, 2.2247303e-10, -1.2630173e-14, + -3.742791e+04, -15.4116621] +- name: CHCL3 + composition: {C: 1, H: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.6819801, 0.016611021, -6.6180801e-06, -8.129156e-09, 5.9433135e-12, + -1.4141844e+04, 9.98349958] + - [8.993803, 3.5652192e-03, -1.2537648e-06, 1.9479131e-10, -1.1032021e-14, + -1.5609e+04, -17.6316998] +- name: CHF3 + composition: {C: 1, H: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.7857094, 0.015961129, -1.5575015e-06, -1.1366911e-08, 6.127529e-12, + -8.4591125e+04, 16.4575908] + - [7.3870249, 5.1266924e-03, -1.8371775e-06, 2.9004643e-10, -1.6692089e-14, + -8.6367438e+04, -13.6102612] +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.74484879, 1.17960823e-03, 1.94502264e-06, -2.52932506e-09, 1.12447631e-12, + 4.55799523e+04, 1.62850125] + - [2.77723166, 3.83663476e-03, -1.3485322e-06, 2.11641255e-10, -1.23445662e-14, + 4.58590304e+04, 6.67286429] +- name: CH2CLF + composition: {C: 1, H: 2, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.0975533, 0.012551896, 2.7147036e-07, -9.1319841e-09, 4.4713573e-12, + -3.2973617e+04, 16.1681723] + - [5.9572783, 6.08797e-03, -2.0813759e-06, 3.1346215e-10, -1.7084878e-14, + -3.4280781e+04, -4.87988626] +- name: CH2CL2 + composition: {C: 1, H: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.3626127, 0.013885532, -2.0872167e-06, -8.6656158e-09, 4.9494315e-12, + -1.276123e+04, 15.0849058] + - [6.4991283, 5.567234e-03, -1.8887449e-06, 2.8233393e-10, -1.5256869e-14, + -1.4048813e+04, -7.01156159] +- name: CH2F2 + composition: {C: 1, H: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.9264078, 0.010529097, 3.4659915e-06, -9.6855999e-09, 3.8165322e-12, + -5.5505395e+04, 15.4769392] + - [5.2983112, 6.7568012e-03, -2.3401553e-06, 3.5722381e-10, -1.9789986e-14, + -5.6799215e+04, -3.52851131] +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.96866033, 5.80717546e-03, -1.97778534e-06, 3.07278752e-10, -1.78853897e-14, + 1.65388869e+04, 4.77944503] +- name: CH3CL + composition: {C: 1, H: 3, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.0672445, 9.2091523e-03, 3.0426054e-06, -8.0342062e-09, 3.2127443e-12, + -1.0896883e+04, 13.5839517] + - [4.2952986, 7.2846822e-03, -2.4161191e-06, 3.5205838e-10, -1.8406185e-14, + -1.1793465e+04, 0.859296529] +- name: CH3F + composition: {C: 1, H: 3, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.2651024, 6.0733855e-03, 6.982541e-06, -8.1380911e-09, 2.1036341e-12, + -2.9577664e+04, 11.8439594] + - [3.6256523, 7.9683699e-03, -2.6845319e-06, 3.9841108e-10, -2.1348639e-14, + -3.037248e+04, 3.06990342] +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.86388918, 5.59672304e-03, 5.93271791e-06, -1.04532012e-08, 4.36967278e-12, + -2505.01367, 5.47302243] + - [4.67625639, 6.56406014e-03, -2.26525471e-06, 3.55602481e-10, -2.0862619e-14, + -2892.48574, 0.487737005] +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.26524894, 3.30300117e-03, 1.70493964e-05, -2.27104476e-08, 8.8075652e-12, + 333.281488, 7.4256804] + - [4.26676538, 7.8538011e-03, -2.83739943e-06, 4.59039659e-10, -2.74426084e-14, + -340.073227, 0.385637447] +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [1.63552643, 0.0100842795, -3.36916254e-06, 5.34958667e-10, -3.15518833e-14, + -1.00056455e+04, 9.99313326] +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.71539582, -0.0152309129, 6.52441155e-05, -7.10806889e-08, 2.61352698e-11, + -2.56427656e+04, -1.50409823] + - [3.60134486, 0.0102430954, -3.59985517e-06, 5.72505986e-10, -3.3911764e-14, + -2.5997191e+04, 4.70512253] +- name: CN + composition: {C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.61293502, -9.55513275e-04, 2.14429765e-06, -3.1516327e-10, -4.64303546e-13, + 5.19007958e+04, 3.98049947] + - [3.74818333, 3.91753271e-05, 2.99702996e-07, -6.92704532e-11, 4.46137691e-15, + 5.17278419e+04, 2.77469044] +- name: CN+ + composition: {C: 1, N: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [6.92808505, -0.0281492178, 7.58511376e-05, -7.24174336e-08, 2.33891503e-11, + 2.15195507e+05, -10.17305] + - [7.29006713, -2.46331139e-03, 9.03599308e-07, -1.35970586e-10, 7.33709859e-15, + 2.13579081e+05, -19.1340386] +- name: CN- + composition: {C: 1, N: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.81962846, -2.48247316e-03, 6.04567838e-06, -4.52733194e-09, 1.15679167e-12, + 6802.56336, 2.38904403] + - [3.09051928, 1.33181759e-03, -4.84902266e-07, 7.96865228e-11, -4.82770916e-15, + 6881.95665, 5.63128343] +- name: CNN + composition: {C: 1, N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.78240849, 0.012553311, -2.13082026e-05, 1.90941637e-08, -6.59244187e-12, + 7.49551651e+04, 9.10634736] + - [4.86658084, 2.38499612e-03, -8.52577832e-07, 1.38423853e-10, -8.18423116e-15, + 7.4558692e+04, -0.677587146] +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [3.04848583, 1.35172818e-03, -4.85794075e-07, 7.88536486e-11, -4.69807489e-15, + -1.42661171e+04, 6.0170979] +- name: CO+ + composition: {C: 1, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.77057107, -2.0177082e-03, 4.61076194e-06, -2.99171866e-09, 6.0605776e-13, + 1.49004267e+05, 3.38125724] + - [2.93059407, 1.56031391e-03, -6.16238969e-07, 1.09956019e-10, -6.66111307e-15, + 1.49144692e+05, 7.33837928] +- name: COCL + composition: {C: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2863792, 5.086898e-03, -5.0729411e-06, 2.9647983e-09, -7.7093453e-13, + -9012.5212, 6.2511867] + - [5.4291236, 1.6121535e-03, -6.600628e-07, 1.2127114e-10, -8.2858601e-15, + -9330.5007, 0.382874056] +- name: COCLF + composition: {C: 1, O: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - 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[200.0, 1000.0, 6000.0] + data: + - [2.12979489, 0.0141019723, -5.94381359e-06, -5.3054479e-09, 3.97367469e-12, + -7.81745339e+04, 15.1109092] + - [6.8163173, 3.16473282e-03, -1.21776269e-06, 2.05582261e-10, -1.26893125e-14, + -7.95482716e+04, -9.52864574] +- name: COS + composition: {C: 1, O: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4625321, 0.011947992, -1.379437e-05, 8.0707736e-09, -1.8327653e-12, + -1.7803987e+04, 10.8058688] + - [5.2392, 2.4100584e-03, -9.6064522e-07, 1.7778347e-10, -1.2235704e-14, + -1.8480455e+04, -3.07773889] +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [4.63659493, 2.74131991e-03, -9.95828531e-07, 1.60373011e-10, -9.16103468e-15, + -4.90249341e+04, -1.93534855] +- name: CO2+ + composition: {C: 1, O: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.39305653, 5.82300415e-03, 4.38012075e-08, -4.68236271e-09, 2.31552825e-12, + 1.12356151e+05, 6.39038553] + - [5.61292513, 1.89829994e-03, -7.34596383e-07, 1.23975665e-10, -7.57692288e-15, + 1.11621136e+05, -5.65135698] +- name: COOH + composition: {C: 1, O: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.92207915, 7.6245382e-03, 3.29884683e-06, -1.07135249e-08, 5.11587309e-12, + -2.68383588e+04, 11.2925989] + - [5.39206247, 4.11221305e-03, -1.48194817e-06, 2.39875278e-10, -1.43902965e-14, + -2.76708786e+04, -2.23528631] +- name: CP + composition: {C: 1, P: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.702914, -2.9402633e-03, 1.25263783e-05, -1.45948287e-08, 5.6195532e-12, + 6.15029332e+04, 5.34971467] + - [4.16986061, -3.33893154e-04, 6.30510095e-07, -1.65248916e-10, 1.25248542e-14, + 6.12121016e+04, 2.05762288] 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2.251019e+04, -14.9035905] +- name: C2CL4 + composition: {C: 2, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.1434792, 0.037422372, -5.4369793e-05, 3.9112863e-08, -1.1176384e-11, + -3949.2629, 8.34455934] + - [12.935937, 3.43092e-03, -1.5067194e-06, 2.9346993e-10, -2.1070896e-14, + -5893.2337, -34.6807029] +- name: C2CL6 + composition: {C: 2, Cl: 6} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.6383531, 0.063365561, -1.008003e-04, 7.6636922e-08, -2.264655e-11, + -2.0156513e+04, 6.47479559] + - [19.034286, 3.3956821e-03, -1.5115289e-06, 2.9700315e-10, -2.1453827e-14, + -2.3103803e+04, -62.8529284] +- name: C2F2 + composition: {C: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5345837, 0.014445845, -1.2189692e-05, 3.6042985e-09, 1.9118951e-13, + 921.33562, 5.41946511] + - [7.5164581, 3.1686462e-03, -1.3311385e-06, 2.4960049e-10, -1.7342072e-14, + -161.07655, -15.0680622] +- name: C2F4 + composition: {C: 2, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6166183, 0.026488618, -2.2433266e-05, 6.2286445e-09, 6.2149244e-13, + -8.1277242e+04, 8.52376407] + - [11.086468, 5.2788429e-03, -2.23544e-06, 4.2166846e-10, -2.9433914e-14, + -8.3292884e+04, -29.866881] +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11, + 6.68393932e+04, 6.22296438] + - [3.36118395, 4.38989724e-03, -1.62772218e-06, 2.60556663e-10, -1.52939305e-14, + 6.70492214e+04, 5.57127542] +- name: C2HCL + composition: {C: 2, H: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.8047158, 0.025837871, -4.3149954e-05, 3.5883579e-08, -1.1447992e-11, + 2.4230207e+04, 12.7377546] + - [6.3210457, 3.8459737e-03, -1.4864606e-06, 2.6561379e-10, -1.7952466e-14, + 2.3440478e+04, -8.28465086] +- name: C2HF + composition: {C: 2, H: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.690177, 0.017680853, -2.2749855e-05, 1.4920568e-08, -3.7381925e-12, + 1.3683223e+04, 8.14697187] + - [6.0949501, 3.9432428e-03, -1.4711438e-06, 2.5294641e-10, -1.6446663e-14, + 1.2976907e+04, -8.31534293] +- name: CHCO,ketyl + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.76593971, 0.0141741202, -2.32600986e-05, 2.15728089e-08, -7.58509308e-12, + 1.80856324e+04, 10.5408591] + - [4.2603811, 4.827405e-03, -1.66618844e-06, 2.61405204e-10, -1.53257963e-14, + 1.7880476e+04, 3.9787432] +- name: C2H2,acetylene + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.65878504, 4.88396547e-03, -1.60828775e-06, 2.46974226e-10, -1.3860568e-14, + 2.57594044e+04, -3.99834772] +- name: C2H2,vinylidene + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.28154933, 6.9764274e-03, -2.38528283e-06, -1.21077045e-09, 9.82038579e-13, + 4.86217943e+04, 5.92039169] + - [4.27807139, 4.75622883e-03, -1.63007513e-06, 2.54622981e-10, -1.48860326e-14, + 4.83166722e+04, 0.6400226] +- name: CH2CO,ketene + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [5.75793307, 6.34911413e-03, -2.25814835e-06, 3.62026733e-10, -2.15651204e-14, + -7978.78384, -6.1077215] +- name: C2H3,vinyl + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [4.35105055, 7.49330091e-03, -2.64314586e-06, 4.21285906e-10, -2.49896119e-14, + 3.41546181e+04, 0.571676529] +- name: CH3CN + composition: {C: 2, H: 3, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.82484221, 4.10100359e-03, 2.14545679e-05, -2.87234543e-08, 1.11804146e-11, + 6288.38522, 5.54024211] + - [5.08576974, 9.7079704e-03, -3.48484946e-06, 5.6210676e-10, -3.3623467e-14, + 5458.53074, -3.26553903] +- name: CH3CO,acetyl + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1252785, 9.7782202e-03, 4.5214483e-06, -9.0094616e-09, 3.1937179e-12, + -4108.5078, 11.2420212] + - [5.6122789, 8.449886e-03, -2.8541472e-06, 4.2383763e-10, -2.2684037e-14, + -5187.8633, -3.26178193] +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, + 5089.77593, 4.09733096] + - [3.99182761, 0.010483391, -3.71721385e-06, 5.94628514e-10, -3.53630526e-14, + 4268.65819, -0.269052151] +- name: C2H4O,ethylen + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.75904931, -9.44119292e-03, 8.0309677e-05, -1.00807756e-07, 4.00398357e-11, + -7560.81402, 7.8497703] + - [5.48888429, 0.0120460231, -4.33361545e-06, 7.00269e-10, -4.1948187e-14, + -9180.47576, -7.08063868] +- name: CH3CHO,ethanal + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.72947627, -3.19343161e-03, 4.75353505e-05, -5.74590474e-08, 2.19312619e-11, + -2.15728799e+04, 4.10295455] + - [5.40417899, 0.0117229675, -4.2262683e-06, 6.83715733e-10, -4.09842676e-14, + -2.25931508e+04, -3.48117593] +- name: CH3COOH + composition: {C: 2, H: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.78936844, 0.0100001016, 3.42557978e-05, -5.09017919e-08, 2.06217504e-11, + -5.34752292e+04, 14.1059504] + - [7.67083678, 0.0135152695, -5.25874688e-06, 8.93185062e-10, -5.53180891e-14, + -5.57560971e+04, -15.467659] +- name: (HCOOH)2 + composition: {C: 2, H: 4, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7692385, 0.027224716, 1.7238053e-06, -2.0776724e-08, 9.9379949e-12, + -1.0104988e+05, 10.5054966] + - [12.207371, 0.013688851, -4.6840369e-06, 7.0511663e-10, -3.8369285e-14, + -1.0395938e+05, -35.7098054] +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, + 1.28416265e+04, 4.70720924] + - [4.28800535, 0.0124337374, -4.41383829e-06, 7.06526943e-10, -4.20341856e-14, + 1.205642e+04, 0.845299623] +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA7 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name: C2H5OH + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.85868178, -3.7400674e-03, 6.95550267e-05, -8.86541147e-08, 3.5168443e-11, + -2.99961309e+04, 4.80192294] + - [6.5628977, 0.0152034264, -5.38922247e-06, 8.62150224e-10, -5.12824683e-14, + -3.15257984e+04, -9.47557644] +- name: CCN + composition: {C: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.67600724, 7.88842348e-03, -9.55326639e-06, 7.31344088e-09, -2.48035202e-12, + 9.54195535e+04, 5.8165195] + - [5.5359494, 1.93336181e-03, -7.43007993e-07, 1.25654167e-10, -7.70420035e-15, + 9.49028065e+04, -3.70380637] +- name: CNC + composition: {C: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.98958871, 5.21977832e-03, -5.81083706e-07, -3.3941652e-09, 1.76273084e-12, + 8.09656357e+04, 3.88721926] + - [5.93259696, 1.57914754e-03, -6.12333532e-07, 1.0386961e-10, -6.43161897e-15, + 8.03326833e+04, -6.60207157] +- name: C2N2 + composition: {C: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.32925325, 0.0261537847, -4.90003994e-05, 4.61917478e-08, -1.64323855e-11, + 3.56684424e+04, 9.86336227] + - [6.70544769, 3.64260339e-03, -1.3093425e-06, 2.16411061e-10, -1.3118741e-14, + 3.48608005e+04, -10.4803695] +- name: C2O + composition: {C: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.86345422, 0.0119732969, -1.81232501e-05, 1.53813634e-08, -5.28906524e-12, + 3.37500945e+04, 8.89405881] + - [5.51576444, 1.87745704e-03, -7.01159757e-07, 1.21505291e-10, -7.76778855e-15, + 3.30970458e+04, -4.27636138] +- name: C3 + composition: {C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.43283963, -4.46754383e-03, 1.49321482e-05, -1.47953138e-08, 5.01421112e-12, + 9.94957222e+04, -1.58720715] + - [4.80357768, 2.14511233e-03, -1.07292074e-06, 2.60735259e-10, -2.0163196e-14, + 9.93965416e+04, 0.389369308] +- name: C3H3,propargyl + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.82840766, 0.0237839036, -2.19228176e-05, 1.00067444e-08, -1.38984644e-12, + 4.01863058e+04, 13.8447957] + - [6.64175821, 8.08587428e-03, -2.84787887e-06, 4.53525977e-10, -2.68879815e-14, + 3.89793699e+04, -10.4004255] +- name: C3H4,allene + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.61307487, 0.0121223371, 1.854054e-05, -3.45258475e-08, 1.53353389e-11, + 2.15415642e+04, 10.2503319] + - [6.31694869, 0.0111336262, -3.96289018e-06, 6.35633775e-10, -3.78749885e-14, + 2.01174617e+04, -10.9718862] +- name: C3H4,propyne + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.6804076, 0.0157994429, 2.50775737e-06, -1.36584584e-08, 6.61576607e-12, + 2.06916392e+04, 9.89251047] + - [6.02531092, 0.0113364427, -4.02229048e-06, 6.43751365e-10, -3.82990082e-14, + 1.95101792e+04, -8.58912592] +- name: C3H4,cyclo- + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.24666553, 5.76238084e-03, 4.42080305e-05, -6.62906786e-08, 2.8182473e-11, + 3.21284389e+04, 13.3451837] + - [6.2807873, 0.0112393819, -4.01957526e-06, 6.46920648e-10, -3.86433248e-14, + 3.03415086e+04, -11.1419945] +- name: C3H5,allyl + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78794693, 9.48414335e-03, 2.42343368e-05, -3.6560401e-08, 1.48592356e-11, + 1.86261218e+04, 7.82822499] + - [6.54761132, 0.0133152246, -4.783331e-06, 7.71949814e-10, -4.61930808e-14, + 1.72714707e+04, -9.27486841] +- name: C3H6,propylene + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.83464524, 3.29078405e-03, 5.05228184e-05, -6.66251418e-08, 2.63707585e-11, + 753.838295, 7.53410995] + - [6.03870499, 0.0162963895, -5.82130624e-06, 9.35936483e-10, -5.58602903e-14, + -776.595092, -8.43824322] +- name: C3H6,cyclo- + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.83278555, -5.21027462e-03, 9.29582837e-05, -1.22753146e-07, 4.99191154e-11, + 5195.20057, 10.83067] + - [6.21663293, 0.0165393614, -5.90075961e-06, 9.48095473e-10, -5.65661737e-14, + 2959.37555, -13.6040607] +- name: C3H6O + composition: {C: 3, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.56851051, 5.02717292e-03, 6.42315607e-05, -8.90229548e-08, 3.62423766e-11, + -1.29679205e+04, 9.88838229] + - [7.9455571, 0.0174061678, -6.25436463e-06, 1.00975457e-09, -6.04488953e-14, + -1.52867683e+04, -18.4184133] +- name: C3H7,n-propyl + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.03239996, 3.42728312e-03, 6.1434442e-05, -8.37646338e-08, 3.40857776e-11, + 1.03393839e+04, 8.77428079] + - [6.96468462, 0.0175451946, -6.23370055e-06, 9.98529735e-10, -5.94394793e-14, + 8542.44358, -11.4831478] +- name: C3H7,i-propyl + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.40872872, -8.55221825e-03, 8.42178491e-05, -1.00942683e-07, 3.86914479e-11, + 9426.00956, 3.62322504] + - [5.75125882, 0.0187605762, -6.70191976e-06, 1.07751871e-09, -6.43090885e-14, + 7979.77293, -4.91359355] +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.2110262, 1.71599803e-03, 7.06183472e-05, -9.19594116e-08, 3.64421372e-11, + -1.43812106e+04, 5.60930491] + - [6.66789363, 0.0206120214, -7.36553027e-06, 1.18440761e-09, -7.0695321e-14, + -1.62748521e+04, -13.1859503] +- name: C3H8O,1propanol + composition: {C: 3, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.2779942, 8.08660546e-04, 8.21548179e-05, -1.08488185e-07, 4.34886897e-11, + -3.28348774e+04, 5.70526835] + - [8.71010929, 0.0208051473, -7.38480898e-06, 1.18188977e-09, -7.03597783e-14, + -3.51244024e+04, -18.8965453] +- name: C3H8O,2propanol + composition: {C: 3, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.30803027, 0.010249801, 6.19857805e-05, -9.03311088e-08, 3.74065372e-11, + -3.49248843e+04, 7.55826254] + - [9.64271113, 0.0200224413, -7.11948364e-06, 1.14136355e-09, -6.79921667e-14, + -3.74840095e+04, -25.6346074] +- name: C3O2 + composition: {C: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.19668211, 0.0314553138, -5.07458623e-05, 4.35794398e-08, -1.47351787e-11, + -1.2946098e+04, 13.2985264] + - [8.4617592, 4.81552825e-03, -1.80930759e-06, 3.0078708e-10, -1.83722162e-14, + -1.43271654e+04, -17.0605688] +- name: C4 + composition: {C: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.32273482, 0.0202596453, -3.73466071e-05, 3.56878255e-08, -1.27727382e-11, + 1.22723638e+05, 6.80994829] + - [5.63091494, 4.83116397e-03, -1.50405642e-06, 2.02872357e-10, -1.00345687e-14, + 1.22500879e+05, -2.98954731] +- name: C4H2 + composition: {C: 4, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.407132393, 0.0520775143, -9.2113834e-05, 8.08657403e-08, -2.7042208e-11, + 5.25957367e+04, 20.3240223] + - [8.66704895, 6.71505191e-03, -2.3535506e-06, 3.73635366e-10, -2.21054043e-14, + 5.10016978e+04, -21.800205] +- name: C4H4,1,3-cyclo- + composition: {C: 4, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.27895318, 0.013420335, 4.11992063e-05, -6.98956727e-08, 3.0725212e-11, + 4.50864097e+04, 17.6787788] + - [8.04207751, 0.0125202174, -4.52337047e-06, 7.33120443e-10, -4.40110864e-14, + 4.25108494e+04, -21.1284483] +- name: C4H6,butadiene + composition: {C: 4, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.68530424, 0.0196120012, 4.46523571e-05, -8.31523114e-08, 3.80651226e-11, + 1.16075709e+04, 16.7545967] + - [16.0010139, 3.91825115e-03, 1.14355733e-06, -2.07925748e-10, 7.57713551e-15, + 6517.08221, -62.8204145] +- name: C4H6,2-butyne + composition: {C: 4, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.42481699, 2.65380004e-03, 5.30443281e-05, -6.71392095e-08, 2.58190081e-11, + 1.54641216e+04, 0.540967409] + - [6.9323209, 0.0186425873, -6.82359104e-06, 1.11910485e-09, -6.76783113e-14, + 1.40309558e+04, -12.2084283] +- name: C4H6,cyclo- + composition: {C: 4, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.91633433, -3.2058481e-03, 1.00263571e-04, -1.34248167e-07, 5.466701e-11, + 1.74732236e+04, 12.4817183] + - 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-8.30909522e-08, 3.20311342e-11, + -3579.03301, 0.537796708] + - [7.6251467, 0.0230451042, -8.49424864e-06, 1.41152554e-09, -8.64751757e-14, + -5401.02815, -16.198708] +- name: C4H8,isobutene + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.68049727, 0.0169414445, 3.51963555e-05, -5.43166856e-08, 2.20201636e-11, + -4120.99308, 8.11457149] + - [7.8355533, 0.0227459679, -8.36517549e-06, 1.3907625e-09, -8.53329969e-14, + -6163.56322, -17.6540719] +- name: C4H8,cyclo- + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.8114472, -9.68049998e-03, 1.27917694e-04, -1.63057125e-07, 6.4831479e-11, + 1871.0793, 8.60998196] + - [7.76331054, 0.023065335, -8.25983758e-06, 1.33412389e-09, -7.99363302e-14, + -1176.72008, -21.9148211] +- name: (CH3COOH)2 + composition: {C: 4, H: 8, O: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7.75481743, 0.0138918897, 8.32955609e-05, -1.20021855e-07, 4.90679645e-11, + -1.15185669e+05, -1.22446814] + - [15.8245208, 0.0261835117, -9.46098358e-06, 1.53337616e-09, -9.20476545e-14, + -1.19039141e+05, -51.1097617] +- name: C4H9,n-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.8243054, 5.5030908e-03, 7.4930033e-05, -1.02085943e-07, 4.13484714e-11, + 5540.78049, 2.17609509] + - [9.18975615, 0.0236322267, -8.64270985e-06, 1.42770515e-09, -8.70203716e-14, + 3377.02909, -21.560056] +- name: C4H9,i-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.54885235, 0.0178747638, 5.00782825e-05, -7.94475071e-08, 3.35802354e-11, + 4740.11588, 11.1849382] + - [9.43040607, 0.0234271349, -8.53599182e-06, 1.39748355e-09, -8.44057456e-14, + 2142.14862, -24.2207994] +- name: C4H9,s-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.03930607, 4.093871e-04, 9.15574112e-05, -1.19411713e-07, 4.75043987e-11, + 6423.27236, 8.24360444] + - [8.42611939, 0.0239379265, -8.56035783e-06, 1.3773516e-09, -8.22496005e-14, + 3964.84253, -16.9876875] +- name: C4H9,t-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6.87327133, -0.0185146306, 1.30560116e-04, -1.50832755e-07, 5.65358282e-11, + 4109.58938, 0.230016604] + - [6.63074656, 0.0259353745, -9.37163111e-06, 1.5184589e-09, -9.11190863e-14, + 2008.61323, -9.2058144] +- name: C4H10,isobutane + composition: {C: 4, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.45479276, 8.26057985e-03, 8.29886664e-05, -1.14647642e-07, 4.64570101e-11, + -1.84593931e+04, 4.92743175] + - [9.76991245, 0.025499721, -9.14142932e-06, 1.47328271e-09, -8.80800188e-14, + -2.14052647e+04, -30.0329101] +- name: C4H10,n-butane + composition: {C: 4, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6.14746806, 1.55947389e-04, 9.67913517e-05, -1.2548391e-07, 4.97816555e-11, + -1.75994402e+04, -1.09409879] + - [9.44535834, 0.0257858073, -9.23619122e-06, 1.48632755e-09, -8.87897158e-14, + -2.01382165e+04, -26.3470076] +- name: C4N2 + composition: {C: 4, N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.28116845, 0.0461273513, -8.53293243e-05, 7.93407779e-08, -2.80356399e-11, + 6.20401013e+04, 11.2898174] + - [10.48548, 5.69544889e-03, -2.12745547e-06, 3.52323196e-10, -2.14631729e-14, + 6.0462063e+04, -27.2266502] +- name: C5 + composition: {C: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.35873023, 0.0324350875, -5.9305847e-05, 5.60114864e-08, -2.03075176e-11, + 1.24376242e+05, 6.04915848] + - [9.57456888, 3.86016798e-03, -1.47558014e-06, 2.48048833e-10, -1.52660253e-14, + 1.23053517e+05, -23.713798] +- name: C5H6,1,3cyclo- + composition: {C: 5, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.861044032, 0.014804587, 7.21072084e-05, -1.13378398e-07, 4.86890482e-11, + 1.48017548e+04, 21.3536259] + - [9.97582745, 0.0189055233, -6.841103e-06, 1.10992117e-09, -6.66791427e-14, + 1.10816727e+04, -32.2096892] +- name: C5H8,cyclo- + composition: {C: 5, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.68980514, 2.09635533e-03, 1.13034459e-04, -1.54077581e-07, 6.27623564e-11, + 2458.27067, 15.307504] + - [9.64282423, 0.0242562834, -8.72089503e-06, 1.41190868e-09, -8.47267848e-14, + -1292.55032, -30.1225606] +- name: C5H10,1-pentene + composition: {C: 5, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.88356456, 5.10401267e-03, 9.78282156e-05, -1.32389227e-07, 5.32231507e-11, + -5168.23068, 3.41987031] + - [11.7397055, 0.0257467071, -9.25988701e-06, 1.51497885e-09, -9.17883939e-14, + -8462.74839, -35.4375619] +- name: C5H10,cyclo- + composition: {C: 5, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.70327955, -0.0115565354, 1.64111439e-04, -2.09368134e-07, 8.31054507e-11, + -1.10951786e+04, 11.9777761] + - [9.1329579, 0.030113043, -1.09169137e-05, 1.77298767e-09, -1.06575248e-13, + -1.51597372e+04, -29.2618828] +- name: C5H11,pentyl + composition: {C: 5, H: 11} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7.17401432, 3.80921588e-03, 1.04379065e-04, -1.3963405e-07, 5.60395117e-11, + 2528.70902, -1.1886863] + - [11.2985135, 0.0297314215, -1.09772714e-05, 1.82708895e-09, -1.11996026e-13, + -239.764167, -31.039591] +- name: C5H11,t-pentyl + composition: {C: 5, H: 11} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6.44622533, -9.54177763e-03, 1.37891362e-04, -1.69241631e-07, 6.53097127e-11, + 1508.37506, 5.43091742] + - [9.23121001, 0.0311688383, -1.12478586e-05, 1.82090658e-09, -1.09205395e-13, + -1600.69498, -20.6141974] +- name: C5H12,n-pentane + composition: {C: 5, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.8983679, 0.041203037, 1.2312175e-05, -3.6589501e-08, 1.5042509e-11, + -2.00915e+04, 18.679082] + - [13.546998, 0.028421786, -9.4174648e-06, 1.3893589e-09, -7.4212609e-14, + -2.457768e+04, -47.021175] +- name: C5H12,i-pentane + composition: {C: 5, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.0832882, 0.044571076, 8.2389934e-06, -3.5258047e-08, 1.5785762e-11, + -2.0807535e+04, 21.795155] + - [12.327787, 0.030613087, -9.8415785e-06, 1.3919776e-09, -7.0337345e-14, + -2.5037492e+04, -41.133494] +- name: CH3C(CH3)2CH3 + composition: {C: 5, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [0.72638994, 0.048125476, 1.5917458e-06, -2.6692458e-08, 1.2078282e-11, + -2.240798e+04, 18.327214] + - [10.110416, 0.035349566, -1.1039967e-05, 1.4777721e-09, -6.8467042e-14, + -2.5806711e+04, -33.756984] +- name: C6H2 + composition: {C: 6, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.594405026, 0.0746613329, -1.3584798e-04, 1.221981e-07, -4.17696751e-11, + 7.84192204e+04, 22.117878] + - [12.523806, 8.78596282e-03, -3.13663173e-06, 5.04345908e-10, -3.011097e-14, + 7.60771037e+04, -38.8501245] +- name: C6H5,phenyl + composition: {C: 6, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.709725032, 0.0193299484, 5.94079007e-05, -9.85084147e-08, 4.25424755e-11, + 3.91345677e+04, 23.0299294] + - [10.77022, 0.0183848597, -6.69985951e-06, 1.0922562e-09, -6.58414439e-14, + 3.52040328e+04, -35.0146837] +- name: C6D5 + composition: {C: 6, D: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.2549782, 0.047328766, -8.0759883e-06, -2.9901972e-08, 1.714906e-11, + 3.5314063e+04, 29.780146] + - [14.729492, 0.015210535, -5.5241635e-06, 8.7984575e-10, -5.0979217e-14, + 3.0282629e+04, -55.754964] +- name: C6H5O,phenoxy + composition: {C: 6, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.0776296446, 0.0330574915, 3.60356256e-05, -7.93165426e-08, 3.64328623e-11, + 4065.39383, 25.759892] + - [13.1515134, 0.0190165507, -6.94695592e-06, 1.13442172e-09, -6.84634203e-14, + -472.968266, -46.7107225] +- name: C6H6 + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.503469664, 0.0185142363, 7.37864409e-05, -1.18106127e-07, 5.07182527e-11, + 8552.66293, 21.6481796] + - [11.0771708, 0.0207067895, -7.516251e-06, 1.22209416e-09, -7.35312513e-14, + 4309.88395, -40.011695] +- name: C6D6 + composition: {C: 6, D: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.0701218, 0.052938197, -9.6074828e-06, -3.2802372e-08, 1.9012528e-11, + 5406.8984, 30.693873] + - [15.619864, 0.017123934, -6.2012759e-06, 9.8493058e-10, -5.6891557e-14, + -144.33052, -63.888189] +- name: C6H5OH,phenol + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.291049229, 0.0408567842, 2.42823545e-05, -7.14476757e-08, 3.46003044e-11, + -1.34129231e+04, 26.8748886] + - [14.1553674, 0.0199349498, -7.18217132e-06, 1.1622868e-09, -6.9714584e-14, + -1.81287342e+04, -51.7991412] +- name: C6H10,cyclo- + composition: {C: 6, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.36627804, 0.0106814158, 1.18222243e-04, -1.65679913e-07, 6.76133786e-11, + -2482.50358, 16.7692033] + - [11.7733889, 0.0309482743, -1.12347262e-05, 1.82632045e-09, -1.09855683e-13, + -7202.63233, -42.6557933] +- name: C6H12,1-hexene + composition: {C: 6, H: 12} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7.3153983, 3.70903758e-03, 1.27255723e-04, -1.71562233e-07, 6.89824521e-11, + -8209.16239, -0.595782436] + - [15.126882, 0.0294975192, -1.05411189e-05, 1.72131394e-09, -1.04218853e-13, + -1.2486159e+04, -51.9351758] +- name: C6H12,cyclo- + composition: {C: 6, H: 12} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.04348764, -6.19527424e-03, 1.76621086e-04, -2.22967809e-07, 8.6366739e-11, + -1.69202872e+04, 8.52566766] + - [13.2147562, 0.035824241, -1.32110595e-05, 2.17202254e-09, -1.3173054e-13, + -2.28091954e+04, -55.3526464] +- name: C6H13,n-hexyl + composition: {C: 6, H: 13} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8.76344954, 2.1624385e-03, 1.31674084e-04, -1.73827452e-07, 6.92515009e-11, + -542.628115, -5.91726978] + - [14.0301977, 0.0347114029, -1.26836103e-05, 2.09365902e-09, -1.27627985e-13, + -4069.0789, -43.9643824] +- name: C7H7,benzyl + composition: {C: 7, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.481145711, 0.0385126943, 3.28618341e-05, -7.69728603e-08, 3.54230267e-11, + 2.3307021e+04, 23.5487] + - [14.0435627, 0.0234946209, -8.53786999e-06, 1.38914523e-09, -8.36183659e-14, + 1.85643697e+04, -51.6632394] +- name: C7H8 + composition: {C: 7, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.611914, 0.0211188902, 8.53221453e-05, -1.32566876e-07, 5.59406109e-11, + 4096.51976, 20.2973614] + - [12.939475, 0.0266921558, -9.68420108e-06, 1.5739214e-09, -9.46670482e-14, + -677.035769, -46.7255302] +- name: C7H8O,cresol + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.798026029, 0.0467284934, 2.73617362e-05, -7.75823278e-08, 3.6894835e-11, + -1.83324087e+04, 24.2303179] + - [16.5179499, 0.0254721604, -9.18781249e-06, 1.48772675e-09, -8.9261718e-14, + -2.36116775e+04, -61.9386224] +- name: C7H14,1-heptene + composition: {C: 7, H: 14} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8.70575623, 2.79788048e-03, 1.5521226e-04, -2.09020114e-07, 8.40527224e-11, + -1.12661385e+04, -4.45341873] + - [18.4972484, 0.033257599, -1.1815033e-05, 1.92513278e-09, -1.16441886e-13, + -1.65142044e+04, -68.3095138] +- name: C7H15,n-heptyl + composition: {C: 7, H: 15} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [10.2804136, 7.01553566e-04, 1.59551347e-04, -2.09593179e-07, 8.33445318e-11, + -3603.07311, -10.302094] + - [16.4117107, 0.0403602901, -1.47823188e-05, 2.4441456e-09, -1.49160374e-13, + -7763.1092, -54.9531828] +- name: C7H16,n-heptane + composition: {C: 7, H: 16} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [11.1532484, -9.49415433e-03, 1.95571181e-04, -2.4975252e-07, 9.84873213e-11, + -2.67711735e+04, -15.909611] + - [18.5354704, 0.0391420468, -1.38030268e-05, 2.22403874e-09, -1.3345258e-13, + -3.19500783e+04, -70.190284] +- name: C8H8,styrene + composition: {C: 8, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.18175769, 0.0334876025, 6.92366253e-05, -1.24490419e-07, 5.49384735e-11, + 1.56039062e+04, 22.662498] + - [15.8813334, 0.0268374055, -9.90244561e-06, 1.63759141e-09, -9.98448972e-14, + 1.00847804e+04, -60.9419319] +- name: C8H10,ethylbenz + composition: {C: 8, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.51534963, 0.0178145681, 1.18934012e-04, -1.75639764e-07, 7.32061099e-11, + 1020.38595, 14.1539629] + - [15.5760759, 0.0323064579, -1.19002723e-05, 1.96792542e-09, -1.19911164e-13, + -4411.57516, -59.1043877] +- name: C8H16,1-octene + composition: {C: 8, H: 16} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [10.148786, 1.25107538e-03, 1.85252736e-04, -2.49094162e-07, 1.00250395e-10, + -1.43267453e+04, -8.50774418] + - [22.0134086, 0.0367972174, -1.29830482e-05, 2.10854637e-09, -1.27294158e-13, + -2.06109835e+04, -85.533717] +- name: C8H17,n-octyl + composition: {C: 8, H: 17} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [11.8082518, -8.50348136e-04, 1.876977e-04, -2.45690702e-07, 9.75813027e-11, + -6664.50442, -14.7298487] + - [18.7968043, 0.0460048523, -1.68790126e-05, 2.79422477e-09, -1.70663886e-13, + -1.14592578e+04, -65.9622206] +- name: C8H18,isooctane + composition: {C: 8, H: 18} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.815737338, 0.0732643959, 1.78300688e-05, -6.9358962e-08, 3.21629382e-11, + -3.04772862e+04, 24.1509994] + - [15.9899273, 0.055318479, -1.95267072e-05, 3.11779172e-09, -1.85312577e-13, + -3.58757973e+04, -60.1161414] +- name: C8H18,n-octane + composition: {C: 8, H: 18} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [12.5244908, 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[298.15, 1000.0, 5000.0] + data: + - [3.0897007, 0.084117949, 1.5901838e-05, -7.2387934e-08, 3.2266925e-11, + -1.1614941e+04, 25.2811929] + - [21.322128, 0.061573524, -2.3849483e-05, 4.2209116e-09, -2.7889307e-13, + -1.7967809e+04, -75.6437801] +- name: C12H9,o-bipheny + composition: {C: 12, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.407649156, 0.0542797841, 7.12514701e-05, -1.4440449e-07, 6.48500575e-11, + 4.85349837e+04, 28.1982515] + - [22.5693421, 0.0345619386, -1.27020788e-05, 2.08111827e-09, -1.2584948e-13, + 4.05905091e+04, -95.779239] +- name: O-C12D9 + composition: {C: 12, D: 9} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.73299396, 0.089836895, -1.3731275e-05, -5.942702e-08, 3.370243e-11, + 4.2943094e+04, 30.041956] + - [30.123199, 0.028328255, -1.036654e-05, 1.6593338e-09, -9.6527116e-14, + 3.3207789e+04, -135.191307] +- name: C12H10,bipheny + composition: {C: 12, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.194566186, 0.0535264368, 8.54996701e-05, -1.63903606e-07, 7.29977217e-11, + 1.90020431e+04, 27.2151271] + - [22.8964892, 0.036845257, -1.3501627e-05, 2.20802808e-09, -1.33358223e-13, + 1.07394499e+04, -100.510148] +- name: C12D10 + composition: {C: 12, D: 10} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.5793486, 0.095059574, -1.4532071e-05, -6.2645597e-08, 3.5530079e-11, + 1.3137422e+04, 31.529841] + - [30.90506, 0.030349988, -1.1095048e-05, 1.775581e-09, -1.0332327e-13, + 2883.4453, -142.438937] +- name: Jet-A(g) + composition: {C: 12, H: 23} + thermo: + model: NASA7 + temperature-ranges: [273.15, 1000.0, 5000.0] + data: + - [2.0869217, 0.13314965, -8.1157452e-05, 2.9409286e-08, -6.5195213e-12, + -3.5912814e+04, 27.3552972] + - [24.880201, 0.078250048, -3.1550973e-05, 5.78789e-09, -3.9827968e-13, + -4.3110684e+04, -93.6552468] +- name: Ca + composition: {Ca: 1} + thermo: 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[6.6057157, 3.6058892e-03, -5.831465e-06, 4.2634801e-09, -1.1667278e-12, + -4.8382963e+04, -0.631052281] + - [7.4151639, 9.6549013e-05, -4.2463816e-08, 8.2286865e-12, -5.8617057e-16, + -4.8536824e+04, -4.48080162] +- name: CaCL + composition: {Ca: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6730515, 3.3144164e-03, -5.1682435e-06, 3.7111267e-09, -9.9687031e-13, + -1.3784144e+04, 7.33679641] + - [4.3067116, 4.0084963e-04, -2.3313661e-07, 6.3921797e-11, -4.8662383e-15, + -1.3892656e+04, 4.37337421] +- name: CaCL2 + composition: {Ca: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.1613363, 5.3060429e-03, -8.4649463e-06, 6.1128897e-09, -1.6522362e-12, + -5.8722935e+04, -1.44829735] + - [7.3650014, 1.5327108e-04, -6.7275285e-08, 1.3014131e-11, -9.2567968e-16, + -5.8954731e+04, -7.18852085] +- name: CaF + composition: {Ca: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.050899, 5.1549439e-03, -7.3508296e-06, 4.7876458e-09, -1.1523155e-12, + -3.3792345e+04, 8.98800887] + - [4.1988621, 4.9244093e-04, -2.6102123e-07, 6.4791635e-11, -4.7303951e-15, + -3.4021129e+04, 3.46314757] +- name: CaF2 + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2308152, 0.010255805, -1.5444345e-05, 1.0546791e-08, -2.6843916e-12, + -9.5955261e+04, 6.36780653] + - [6.6543431, 3.9052692e-04, -1.708107e-07, 3.295284e-11, -2.3387741e-15, + -9.6445279e+04, -5.31072117] +- name: CaI + composition: {Ca: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0239101, 2.2559978e-03, -4.0939833e-06, 3.4840051e-09, -1.1162996e-12, + -1877.0511, 7.99031065] + - [4.3198471, 4.3466691e-04, -2.744192e-07, 8.0080441e-11, -6.5451608e-15, + -1906.4804, 6.71480235] +- name: CaI2 + composition: {Ca: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.5641727, 4.268465e-03, -7.9247583e-06, 6.72056e-09, -2.1485461e-12, + -3.3138282e+04, 1.02209228] + - [7.4238665, 8.8555358e-05, -3.9846893e-08, 7.8918357e-12, -5.7352658e-16, + -3.3287752e+04, -2.97844542] +- name: CaO + composition: {Ca: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6718602, 6.4324025e-03, -9.572703e-06, 6.7620424e-09, -1.8173049e-12, + 4273.4531, 9.65422679] + - [9.1745865, -0.010643234, 7.6968968e-06, -1.9070443e-09, 1.5509231e-13, + 2324.8041, -24.4275825] +- name: CaOH + composition: {Ca: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1004852, 0.018695159, -3.3506644e-05, 2.8025638e-08, -8.7992689e-12, + -2.4530915e+04, 12.0387635] + - [5.2754759, 1.802562e-03, -6.8435648e-07, 1.3060196e-10, -8.913158e-15, + -2.4984681e+04, -2.31108541] +- name: CaOH+ + composition: {Ca: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.156646, 0.018518676, -3.3268222e-05, 2.787222e-08, -8.760801e-12, + 4.3168395e+04, 11.0927661] + - [5.4051087, 1.5245003e-03, -4.7830808e-07, 7.1347216e-11, -4.1298349e-15, + 4.2685933e+04, -3.66981129] +- name: CaO2H2 + composition: {Ca: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3222166, 0.037515682, -6.7996513e-05, 5.7290263e-08, -1.8081475e-11, + -7.5322863e+04, 12.4879611] + - [8.8582036, 2.9941909e-03, -9.3219299e-07, 1.3788386e-10, -7.9111985e-15, + -7.6279496e+04, -17.1393039] +- name: CaS + composition: {Ca: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.22586008, 5.30640418e-03, -8.76527639e-06, 6.42601054e-09, -1.61529035e-12, + 1.37334866e+04, 8.3489208] + - [5.35707752, -4.18392513e-03, 4.68291375e-06, -1.40725075e-09, 1.28892668e-13, + 1.34741825e+04, -1.4317321] +- name: Ca2 + composition: {Ca: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.9459011, 4.30621337e-03, -3.23384227e-05, 4.51640811e-08, -1.93501071e-11, + 3.96175492e+04, 2.54511315] + - [3.16700199, -6.16814444e-04, 2.0354096e-07, -2.7712818e-11, 1.65003046e-15, + 4.0438238e+04, 13.7113509] +- name: CL + composition: {Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.2606248, 1.54154399e-03, -6.80283622e-07, -1.59972975e-09, 1.15416636e-12, + 1.38552986e+04, 6.57020799] + - [2.94658358, -3.85985408e-04, 1.36139388e-07, -2.17032923e-11, 1.28751025e-15, + 1.36970327e+04, 3.11330136] +- name: CL+ + composition: {Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [1.71435396, 6.62489248e-03, -1.35523086e-05, 1.1499976e-08, -3.58760566e-12, + 1.65123809e+05, 8.91739552] + - [3.12286072, -6.36624037e-04, 2.4833792e-07, -3.72507849e-11, 1.98433686e-15, + 1.64912234e+05, 2.49731349] +- name: CL- + composition: {Cl: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -2.88834132e+04, 4.20062927] + - [2.5, 0.0, 0.0, 0.0, 0.0, -2.88834132e+04, 4.20062927] +- name: CLCN + composition: {Cl: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3390854, 0.010397468, -1.370465e-05, 9.5061962e-09, -2.592526e-12, + 1.5237539e+04, 6.83103255] + - [5.4920021, 2.0987248e-03, -7.7415914e-07, 1.3823882e-10, -9.2334864e-15, + 1.4749161e+04, -3.73046245] +- name: CLF + composition: {Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6445569, 6.2481256e-03, -9.0354351e-06, 6.3400575e-09, -1.7435372e-12, + -7046.9106, 9.630428] + - [2.8486233, 3.1733279e-03, -2.0523387e-06, 5.2162733e-10, -3.7472262e-14, + -6927.8824, 9.3169966] +- name: CLF3 + composition: {Cl: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - 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data: + - [2.73638114, 7.835257e-03, -1.45104963e-05, 1.25730834e-08, -4.13247145e-12, + -1058.80114, 9.44555879] + - [4.74727508, -4.8858171e-04, 2.68444871e-07, -2.43476083e-11, -1.03683148e-15, + -1511.01862, -0.344551305] +- name: CL2O + composition: {Cl: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2545238, 0.012799449, -1.788246e-05, 1.1264383e-08, -2.5964252e-12, + 9165.7423, 10.5712106] + - [6.4340062, 6.2728809e-04, -2.6933252e-07, 5.1076394e-11, -3.5691545e-15, + 8486.053, -4.93672407] +- name: Cr + composition: {Cr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50259371, -2.7656017e-05, 1.03974095e-07, -1.61996406e-10, 8.89391985e-14, + 4.70600237e+04, 6.7110721] + - [3.08497752, -1.44703683e-03, 1.08492194e-06, -2.35643635e-10, 1.86355816e-14, + 4.68928202e+04, 3.65913914] +- name: CrN + composition: {Cr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9304636, 3.0377042e-03, -1.2713964e-06, -1.1781249e-09, 8.5551349e-13, + 5.9744203e+04, 10.1918812] + - [3.8649602, 8.5160456e-04, -4.4070758e-07, 1.0667601e-10, -8.3731422e-15, + 5.9477437e+04, 5.29506757] +- name: CrO + composition: {Cr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8414996, 4.0953358e-03, -3.5776463e-06, 8.1710439e-10, 2.4072009e-13, + 2.1646067e+04, 11.5179922] + - [4.0139818, 6.2700245e-04, -2.7956794e-07, 6.00031e-11, -4.4057916e-15, + 2.1346693e+04, 5.5517151] +- name: CrO2 + composition: {Cr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3012645, 8.1625857e-03, -5.890768e-06, 1.6170856e-11, 1.0816267e-12, + -1.0353569e+04, 11.3991138] + - [5.8499998, 1.2725101e-03, -5.4920548e-07, 1.0497491e-10, -7.3995486e-15, + -1.1042183e+04, -1.74497632] +- name: CrO3 + composition: {Cr: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9072858, 0.023049608, -2.6501294e-05, 1.2862413e-08, -1.8381991e-12, + -3.660868e+04, 15.3451415] + - [8.1628946, 2.0450839e-03, -8.8594131e-07, 1.6976282e-10, -1.1987765e-14, + -3.8092557e+04, -15.8958945] +- name: Cs + composition: {Cs: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50004554, -4.66833356e-07, 1.68005061e-09, -2.48218029e-12, 1.2771219e-15, + 8455.40436, 6.87573539] + - [2.82023315, -3.34840327e-04, -9.82915709e-08, 1.27564369e-10, -1.46119271e-14, + 8306.39354, 5.00894042] +- name: Cs+ + composition: {Cs: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.43873989e+04, 6.18275756] + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.43873989e+04, 6.18275756] +- name: CsCL + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.182303, 1.3759553e-03, -2.0586933e-06, 1.4836474e-09, -3.9764546e-13, + -3.0177927e+04, 6.63848788] + - [4.4798455, 1.0949164e-04, -3.9989914e-09, 2.0641995e-13, 2.218464e-17, + -3.0235809e+04, 5.21731708] +- name: CsF + composition: {Cs: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7449879, 3.0100516e-03, -4.5883816e-06, 3.2179694e-09, -8.3786017e-13, + -4.4090696e+04, 7.19487315] + - [4.4373309, 1.2715e-04, -2.054765e-08, 2.9813357e-12, -1.4774245e-16, + -4.4227995e+04, 3.87355585] +- name: CsO + composition: {Cs: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9857419, 2.1279251e-03, -3.2170255e-06, 2.2764295e-09, -5.9721976e-13, + 6289.894, 7.51602259] + - [4.4660282, 1.1563232e-04, -5.9989187e-09, 1.3176699e-13, 5.7639745e-17, + 6195.0309, 5.21454869] +- name: CsOH + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5486003, 7.9612333e-03, -1.3326497e-05, 1.0314234e-08, -2.8973777e-12, + -3.281089e+04, 2.86187969] + - [5.7005649, 1.1820384e-03, -3.1939094e-07, 3.8642917e-11, -1.6635636e-15, + -3.2919205e+04, -2.11870021] +- name: CsOH+ + composition: {Cs: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8487158, 6.8908346e-03, -1.1839328e-05, 9.4335372e-09, -2.7222685e-12, + 5.1678167e+04, 3.08484851] + - [5.7292563, 1.1571324e-03, -3.1044431e-07, 3.7096291e-11, -1.5509463e-15, + 5.1626483e+04, -0.576482218] +- name: Cs2 + composition: {Cs: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.74588225, -2.63862819e-03, 1.14139305e-05, -1.604305e-08, 6.56112294e-12, + 1.15444856e+04, 7.60679272] + - [6.86645178, -3.99014326e-03, 1.31948084e-06, -1.63413186e-10, 6.88125908e-15, + 1.08054293e+04, -4.29749465] +- name: Cs2CL2 + composition: {Cs: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [9.2952642, 2.85056e-03, -4.5576019e-06, 3.2557731e-09, -8.6067362e-13, + -8.2222862e+04, -7.51835332] + - [9.9424375, 6.2659303e-05, -2.6331097e-08, 4.8912142e-12, -3.3554152e-16, + -8.2345855e+04, -10.5980604] +- name: Cs2F2 + composition: {Cs: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [8.4425561, 6.4921001e-03, -1.0832757e-05, 8.1791054e-09, -2.3173978e-12, + -1.0978165e+05, -7.24824485] + - [9.8793725, 1.2674829e-04, -5.0905253e-08, 8.9711762e-12, -5.809096e-16, + -1.1005057e+05, -14.0548217] +- name: Cs2O + composition: {Cs: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.7553639, 4.9116073e-03, -7.7072518e-06, 5.4156957e-09, -1.4080898e-12, + -1.2946829e+04, 4.30015461] + - [6.8979467, 1.0165098e-04, -3.8062062e-08, 6.1466393e-12, -3.5758216e-16, + -1.3169989e+04, -1.16591689] +- name: Cs2O2H2 + composition: {Cs: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.5228191, 7.9078372e-03, 3.5430299e-06, -1.0456328e-08, 4.8014032e-12, + -8.5338412e+04, -1.90663311] + - [9.5809362, 5.3260509e-03, -1.8780545e-06, 3.0925925e-10, -1.9429533e-14, + -8.6025839e+04, -13.2145943] +- name: Cs2SO4 + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2965385, 0.0448543, -6.0987923e-05, 4.0516388e-08, -1.0673495e-11, + -1.3782559e+05, 13.4096371] + - [15.419045, 4.052765e-03, -1.7910341e-06, 3.5024653e-10, -2.5215736e-14, + -1.4036775e+05, -41.4921849] +- name: Cu + composition: {Cu: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50006597, -6.77306412e-07, 2.44116818e-09, -3.61314758e-12, 1.86303224e-15, + 3.98583358e+04, 5.76884604] + - [3.13522595, -1.13337547e-03, 5.72023041e-07, -7.66326177e-11, 2.83881466e-15, + 3.9617724e+04, 2.25331944] +- name: Cu+ + composition: {Cu: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.30263788e+05, 12.4941209] + - [2.49981754, 3.57922146e-07, -2.21769848e-10, 4.86937918e-14, -2.3901961e-18, + 1.30263854e+05, 12.4951186] +- name: CuCL + composition: {Cu: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.34916, 5.1028302e-03, -9.1278002e-06, 7.6014155e-09, -2.3984489e-12, + 9796.7562, 8.26947304] + - [4.3902988, 1.8349484e-04, -5.7110703e-08, 1.1293321e-11, -8.197552e-16, + 9609.7266, 3.39216514] +- name: CuF + composition: {Cu: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7654505, 6.8511805e-03, -1.1338819e-05, 8.9096578e-09, -2.6927692e-12, + -2554.8565, 9.87277411] + - [4.1227399, 6.3163463e-04, -3.347282e-07, 8.0837367e-11, -5.7834817e-15, + -2800.5953, 3.48564571] +- name: CuF2 + composition: {Cu: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1107696, 0.014325807, -2.2811743e-05, 1.7278893e-08, -5.0726977e-12, + -3.3500453e+04, 10.9995698] + - [6.8184236, -1.6497908e-04, 2.0291774e-07, -2.5453113e-11, 1.2065732e-16, + -3.4322744e+04, -7.12862921] +- name: CuO + composition: {Cu: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.709352, 3.1965059e-03, -5.2970109e-06, 4.2164238e-09, -1.2891855e-12, + 3.562747e+04, 6.33140079] + - [4.2723625, 4.4713276e-04, -2.3956979e-07, 6.0405316e-11, -4.2456016e-15, + 3.5535349e+04, 3.72701889] +- name: Cu2 + composition: {Cu: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9244358, 2.7274949e-03, -4.9194956e-06, 4.1821965e-09, -1.3393533e-12, + 5.7119187e+04, 6.08380829] + - [4.4239734, 2.0248952e-04, -6.4489793e-08, 1.4065412e-11, -7.6020494e-16, + 5.7038131e+04, 3.78535579] +- name: Cu3CL3 + composition: {Cu: 3, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [11.4429, 0.020690806, -3.8264003e-05, 3.2341053e-08, -1.0309884e-11, + -3.515161e+04, -18.2687865] + - [15.626127, 4.3373833e-04, -1.9467006e-07, 3.8466938e-11, -2.78997e-15, + -3.5881853e+04, -37.7523345] +- name: D + composition: {D: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.59212596e+04, 0.591715827] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.59212596e+04, 0.591715827] +- name: D+ + composition: {D: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.84511964e+05, -0.101838904] + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.84511964e+05, -0.101838904] +- name: D- + composition: {D: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.64237667e+04, -0.101023912] + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.64237667e+04, -0.101023912] +- name: DCL + composition: {D: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 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1000.0, 6000.0] + data: + - [3.49546974, 2.58348159e-04, -1.31762502e-06, 2.42912018e-09, -1.05982498e-12, + -1046.3158, -2.51905385] + - [2.73068929, 1.48004781e-03, -4.79314848e-07, 7.89496274e-11, -4.88380823e-15, + -795.267504, 1.64266243] +- name: D2+ + composition: {D: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.807514, -3.110626e-03, 1.0162982e-05, -9.8363271e-09, 3.2659853e-12, + 1.7917096e+05, -2.28662825] + - [3.58918, 8.9214651e-04, -2.4264484e-07, 5.7584409e-11, -6.738056e-15, + 1.7903752e+05, -2.05817885] +- name: D2- + composition: {D: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.21448, 7.8358165e-04, 3.5892685e-06, -5.239419e-09, 2.0871365e-12, + 2.7293009e+04, 0.368155837] + - [3.7531042, 9.8018991e-04, -3.638796e-07, 7.0700482e-11, -5.0674272e-15, + 2.7064708e+04, -2.81955172] +- name: D2O + composition: {D: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: 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5.8909412e-09, -5.7487175e-13, + 1734.7196, 11.7878818] + - [6.0051871, 1.1028402e-03, -4.7547937e-07, 9.0683145e-11, -6.3757098e-15, + 919.06065, -5.22210581] +- name: FS2F,fluorodisu + composition: {F: 2, S: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.22664682, 0.0328125204, -5.92797021e-05, 5.0233128e-08, -1.62599019e-11, + -4.21538019e+04, 15.1239428] + - [9.11491404, 9.25549788e-04, -3.66972859e-07, 6.31489899e-11, -3.94877764e-15, + -4.34448561e+04, -17.3685774] +- name: Fe + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.70744428, 0.0106339224, -2.76118171e-05, 2.80917854e-08, -1.01219824e-11, + 4.91843725e+04, 9.80811099] + - [3.2619797, -1.05582533e-03, 5.92906998e-07, -1.07189455e-10, 7.48064402e-15, + 4.90969873e+04, 3.52443894] +- name: Fe+ + composition: {Fe: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.76418106, 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6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [14.2211808, 0.0435485968, -9.60390188e-05, 9.37463081e-08, -3.36051626e-11, + -8.41996265e+04, -25.9244694] + - [21.5645031, 4.62349015e-04, -1.84952078e-07, 3.20143043e-11, -2.01002737e-15, + -8.52432375e+04, -58.6538185] +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.54736599e+04, -0.446682853] + - [2.50000286, -5.65334214e-09, 3.63251723e-12, -9.1994972e-16, 7.95260746e-20, + 2.54736589e+04, -0.446698494] +- name: H+ + composition: {H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.84021428e+05, -1.14064453] + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.84021428e+05, -1.14064453] +- name: H- + composition: {H: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.5976167e+04, 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0.0260611314, -4.62723965e-05, 4.18609731e-08, -1.45352705e-11, + 7.2034036e+04, 12.2173228] + - [6.56314169, 3.48040967e-03, -1.2460308e-06, 2.00764486e-10, -1.20044547e-14, + 7.11347086e+04, -9.86556141] +- name: HCL + composition: {H: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5248171, 2.9984862e-05, -8.6221891e-07, 2.0979721e-09, -9.8658191e-13, + -1.2150509e+04, 2.40892359] + - [2.7665884, 1.4381883e-03, -4.6993e-07, 7.3499408e-11, -4.3731106e-15, + -1.1917468e+04, 6.47150629] +- name: HD + composition: {H: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4325477, 6.5107028e-04, -1.9332666e-06, 2.4101736e-09, -8.6732397e-13, + -1000.9272, -2.38902247] + - [2.8464544, 1.0631961e-03, -2.4433805e-07, 2.9050834e-11, -1.1621531e-15, + -761.82465, 0.980143997] +- name: HD+ + composition: {H: 1, D: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - 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5000.0] + data: + - [3.4379986, 5.3571598e-04, -1.5229655e-06, 1.7564491e-09, -5.786994e-13, + -3.3818972e+04, 1.20618177] + - [2.991911, 7.1489475e-04, -6.8630973e-08, -1.161713e-11, 1.9412375e-15, + -3.3621364e+04, 3.82549527] +- name: HI + composition: {H: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6963722, -1.4224755e-03, 3.0131188e-06, -1.2666403e-09, -3.5098765e-14, + 2107.3581, 4.08812111] + - [2.9104008, 1.5688188e-03, -5.9227632e-07, 1.0537094e-10, -7.0375116e-15, + 2250.8659, 7.86447051] +- name: HNC + composition: {H: 1, N: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.30186735, 0.0154157529, -3.13262156e-05, 3.08816551e-08, -1.11912353e-11, + 2.22277183e+04, 8.14751135] + - [4.22248103, 2.59458278e-03, -8.58480969e-07, 1.30745002e-10, -7.50339765e-15, + 2.20127593e+04, -0.0779447358] +- name: HNCO + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.24322454, 0.014498638, -1.52609054e-05, 8.36364453e-09, -1.72191967e-12, + -1.34257512e+04, 12.1565469] + - [5.29404664, 4.0303965e-03, -1.41290348e-06, 2.24428234e-10, -1.3285938e-14, + -1.41653759e+04, -3.0876313] +- name: HNO + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.53525882, -5.6854691e-03, 1.85199976e-05, -1.71883674e-08, 5.5583309e-12, + 1.10398805e+04, 1.74314734] + - [3.16554762, 3.00005132e-03, -3.94350282e-07, -3.85787491e-11, 7.08091931e-15, + 1.11944169e+04, 7.64764695] +- name: HNO2 + composition: {H: 1, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.21415925, 8.1277792e-03, 1.65999516e-06, -9.52815563e-09, 4.87131816e-12, + -1.0753236e+04, 9.82200021] + - [5.79182658, 3.65162663e-03, -1.29293451e-06, 2.06892932e-10, -1.23154855e-14, + -1.15655526e+04, -4.05538525] +- name: HNO3 + composition: {H: 1, N: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.74492946, 0.0188040888, -8.15963597e-06, -5.78584532e-09, 4.43768083e-12, + -1.73805296e+04, 16.9545524] + - [8.00379234, 4.49837533e-03, -1.73648758e-06, 2.93685555e-10, -1.81478673e-14, + -1.92563022e+04, -16.0985546] +- name: HOCL + composition: {H: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9320537, 6.9377744e-03, -6.7191845e-06, 3.1568866e-09, -4.696588e-13, + -1.0086799e+04, 9.95256576] + - [4.2250105, 2.3182675e-03, -8.384238e-07, 1.4176398e-10, -8.7469994e-15, + -1.0368657e+04, 3.59007556] +- name: HOF + composition: {H: 1, O: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2310929, 3.7389857e-03, 6.3009762e-07, -3.6215002e-09, 1.7867133e-12, + -1.2954779e+04, 7.75090362] + - [4.0464336, 2.4486283e-03, -8.6283553e-07, 1.4209904e-10, -8.9356915e-15, + -1.3209067e+04, 3.34993292] +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.17228728, 1.88117647e-03, -3.46277408e-07, 1.94657853e-11, 1.76254294e-16, + 61.8102964, 2.95767746] +- name: HSO3F + composition: {H: 1, S: 1, O: 3, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1192445, 0.03154571, -3.1317888e-05, 1.2461507e-08, -8.251463e-13, + -9.2361596e+04, 15.5596956] + - [10.36419, 5.3861164e-03, -2.1231572e-06, 3.8208343e-10, -2.580709e-14, + -9.4398334e+04, -26.0055034] +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [2.93286579, 8.26607967e-04, -1.46402335e-07, 1.54100359e-11, -6.88804432e-16, + -813.065597, -1.02432887] +- name: H2+ + composition: {H: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.77256072, -1.95746589e-03, 4.54812047e-06, -2.82152141e-09, 5.33969209e-13, + 1.78694104e+05, -3.96609086] + - [3.44204765, 5.99083239e-04, 6.69133685e-08, -3.43574373e-11, 1.97626599e-15, + 1.78649686e+05, -2.79498949] +- name: H2- + composition: {H: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8380142, -3.1794768e-03, 1.0043011e-05, -9.5518116e-09, 3.128133e-12, + 2.7234856e+04, -3.9986236] + - [3.2921076, 1.4358626e-03, -5.4705593e-07, 1.0433883e-10, -7.3827998e-15, + 2.7216181e+04, -1.9827777] +- name: HCHO,formaldehy + composition: {H: 2, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [3.16952654, 6.19320583e-03, -2.25056377e-06, 3.6597568e-10, -2.2014947e-14, + -1.44784444e+04, 6.04209449] +- name: HCOOH + composition: {H: 2, C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.23262453, 2.81129582e-03, 2.44034975e-05, -3.17501066e-08, 1.2063166e-11, + -4.67785606e+04, 9.86205647] + - [5.69579404, 7.72237361e-03, -3.18037808e-06, 5.57949466e-10, -3.52618226e-14, + -4.81599723e+04, -6.0168008] +- name: H2F2 + composition: {H: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6763312, 0.012297991, -1.2455965e-05, 6.3602523e-09, -1.1270823e-12, + -7.0123715e+04, 10.3109298] + - [4.9160389, 3.9857654e-03, -1.3558707e-06, 2.1930921e-10, -1.3716005e-14, + -7.0594777e+04, -0.629605894] +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [2.67703787, 2.97318329e-03, -7.7376969e-07, 9.44336689e-11, -4.26900959e-15, + -2.98858938e+04, 6.88255571] +- name: H2O+ + composition: {H: 2, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [4.02465853, -1.08850969e-03, 5.135754e-06, -4.40026592e-09, 1.40726274e-12, + 1.16869757e+05, 0.699971363] + - [3.3157046, 2.10648728e-03, -3.76341449e-07, 3.475259e-11, -1.70335651e-15, + 1.16991617e+05, 4.03220441] +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77542989e+04, 3.43505074] + - [4.57333537, 4.0498407e-03, -1.29479479e-06, 1.9728171e-10, -1.13402846e-14, + -1.80548121e+04, 0.704278488] +- name: H2S + composition: {H: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9323476, -5.0260905e-04, 4.5928473e-06, -3.1807214e-09, 6.6497561e-13, + -3650.5359, 2.3157905] + - [2.7452199, 4.0434607e-03, -1.538451e-06, 2.7520249e-10, -1.8592095e-14, + -3419.9444, 8.0546745] +- name: H2SO4 + composition: {H: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.072568, 0.043769226, -5.5333243e-05, 3.5518253e-08, -9.0677358e-12, + -9.0259758e+04, 18.939582] + - [10.889532, 7.5004178e-03, -2.9210478e-06, 5.2595513e-10, -3.5789415e-14, + -9.2471364e+04, -29.404782] +- name: H3B3O6 + composition: {H: 3, B: 3, O: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.2705116, 0.087024894, -9.1587714e-05, 3.9445392e-08, -3.6666035e-12, + -2.7569523e+05, 32.5296526] + - [20.153579, 0.013016286, -5.0669619e-06, 9.0308253e-10, -6.053241e-14, + -2.8104092e+05, -79.6763324] +- name: H3F3 + composition: {H: 3, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0717864, 0.037279382, -5.8150292e-05, 4.5906198e-08, -1.3987498e-11, + -1.0757859e+05, 13.981779] + - [8.5307373, 6.7165939e-03, -2.54567e-06, 4.4780929e-10, -2.9894275e-14, + -1.0871794e+05, -16.211201] +- name: H3O+ + composition: {H: 3, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.7929527, -9.10854e-04, 1.16363549e-05, -1.21364887e-08, 4.26159663e-12, + 7.07512401e+04, 1.47156856] + - [2.49647716, 5.7284492e-03, -1.83953281e-06, 2.73577439e-10, -1.54093985e-14, + 7.09729113e+04, 7.45850779] +- name: H4F4 + composition: {H: 4, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3821755, 0.049912451, -7.789997e-05, 6.1503621e-08, -1.8739812e-11, + -1.4503507e+05, 10.8054742] + - [12.037385, 8.9595862e-03, -3.3960569e-06, 5.9743653e-10, -3.9884693e-14, + -1.4656193e+05, -29.6546038] +- name: H5F5 + composition: {H: 5, F: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: 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0.0, 0.0, 0.0, 0.0, -745.375, 0.928724724] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724724] +- name: He+ + composition: {He: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.85315086e+05, 1.62166684] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.85315086e+05, 1.62166684] +- name: Hg + composition: {Hg: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 6636.90008, 6.80020154] + - [2.50953611, -1.98827279e-05, 1.38910849e-08, -3.9354292e-12, 3.90959219e-16, + 6633.58064, 6.74847966] +- name: HgBr2 + composition: {Hg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.7188921, 2.5782743e-03, -2.9180237e-06, 9.5818442e-10, 1.3872307e-13, + -1.2371434e+04, -0.413670823] + - [7.422699, 7.8687663e-05, -2.9910307e-08, 4.8498228e-12, -2.7930933e-16, + -1.252202e+04, -3.86733971] +- name: I + composition: {I: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50041683, -4.48046831e-06, 1.69962536e-08, -2.6770803e-11, 1.48927452e-14, + 1.2094799e+04, 7.49816581] + - [2.61667712, -2.6601032e-04, 1.8606015e-07, -3.81927472e-11, 2.52036053e-15, + 1.2058279e+04, 6.87896653] +- name: I2 + composition: {I: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.87234634, 3.64265414e-03, -7.95349191e-06, 7.82149773e-09, -2.80608071e-12, + 6247.06424, 8.49410267] + - [4.56588102, -3.42229361e-04, 4.84410977e-07, -1.42632157e-10, 1.14951099e-14, + 6160.85432, 5.41958286] +- name: K + composition: {K: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50000712, -7.25113166e-08, 2.59068481e-10, -3.79460911e-13, 1.93210641e-16, + 9958.80307, 5.04054517] + - [2.26026721, 5.62341179e-04, -4.48551838e-07, 1.36243498e-10, -1.02926268e-14, + 1.00348812e+04, 6.31568201] +- name: K+ + composition: {K: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 6.10751051e+04, 4.34740449] + - [2.5, 0.0, 0.0, 0.0, 0.0, 6.10751051e+04, 4.34740449] +- name: KBO2 + composition: {K: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3967801, 0.012169202, -1.1804218e-05, 5.1316551e-09, -6.593272e-13, + -8.2827012e+04, 7.5732431] + - [7.5502508, 2.5661823e-03, -1.0671566e-06, 1.9851885e-10, -1.3704168e-14, + -8.3653834e+04, -8.4927] +- name: KCN + composition: {K: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.0810711, 5.5265956e-03, -9.1157121e-06, 8.4488817e-09, -3.0051548e-12, + 7866.2161, 0.186346868] + - [5.800712, 1.7200786e-03, -7.0791074e-07, 1.3199247e-10, -9.1908323e-15, + 7727.2628, -3.15883419] +- name: KCL + composition: {K: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9908569, 2.1089169e-03, -3.183653e-06, 2.2525308e-09, -5.9094179e-13, + -2.7080184e+04, 5.51200445] + - [4.4636733, 1.2229207e-04, -9.171921e-09, 9.2648242e-13, -1.0407917e-17, + -2.7173133e+04, 3.24808995] +- name: KF + composition: {K: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5156066, 3.7868422e-03, -5.5864995e-06, 3.7751438e-09, -9.3924218e-13, + -4.0476079e+04, 6.31338545] + - [4.40407, 1.7833725e-04, -3.6093797e-08, 5.8839587e-12, -3.4694046e-16, + -4.0655889e+04, 2.03109585] +- name: KF2- + composition: {K: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.2507573, 8.6383718e-03, -1.3403673e-05, 9.4140832e-09, -2.4682602e-12, + -8.5383971e+04, -0.477224713] + - [7.2581638, 2.6703557e-04, -1.138463e-07, 2.1407685e-11, -1.482707e-15, + -8.5780839e+04, -10.1032783] +- name: KH + composition: {K: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8157756, 3.987106e-03, -3.3410548e-06, 8.8602942e-10, 1.1402847e-13, + 1.3805838e+04, 6.72517899] + - [3.9603386, 7.2190323e-04, -2.6918715e-07, 5.26173e-11, -3.7872683e-15, + 1.3501837e+04, 0.855345083] +- name: KO + composition: {K: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7410778, 3.1242017e-03, -4.8020039e-06, 3.4660605e-09, -9.3599791e-13, + 7336.8714, 6.56692389] + - [4.4244778, 1.9936155e-04, -3.7128837e-08, 7.13083e-12, -5.0369687e-16, + 7205.2331, 3.30766849] +- name: KO- + composition: {K: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.708366, 3.237648e-03, -4.96905e-06, 3.5728846e-09, -9.6080268e-13, + -1.7818607e+04, 5.31662588] + - [4.4201084, 2.0124266e-04, -3.9330996e-08, 7.5598511e-12, -5.3442275e-16, + -1.7956109e+04, 1.92000408] +- name: KOH + composition: {K: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0733441, 9.7217945e-03, -1.5988804e-05, 1.2148353e-08, -3.3709342e-12, + -2.9506558e+04, 2.93540136] + - [5.6400949, 1.2510226e-03, -3.4984547e-07, 4.4566993e-11, -2.0870279e-15, + -2.9698732e+04, -4.04365464] +- name: KOH+ + composition: {K: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.4325167, 8.4631625e-03, -1.4247855e-05, 1.1106625e-08, -3.1563612e-12, + 5.8292632e+04, 2.87334573] + - [5.680614, 1.2120951e-03, -3.3447117e-07, 4.1727932e-11, -1.8793913e-15, + 5.8167602e+04, -2.55415137] +- name: K2 + composition: {K: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.50665127, -4.35676221e-04, 3.26618741e-06, -4.17835102e-09, 1.19618367e-12, + 1.35287953e+04, 4.37318917] + - [6.94866371, -3.60468319e-03, 1.17553193e-06, -1.74220367e-10, 9.70302874e-15, + 1.26044349e+04, -9.31939051] +- name: K2C2N2 + composition: {K: 2, C: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [11.133058, 0.011516362, -1.9476533e-05, 1.8169859e-08, -6.4647252e-12, + -4698.0693, -21.2679591] + - [12.625754, 3.4123996e-03, -1.4034888e-06, 2.6156396e-10, -1.8206865e-14, + -4975.3614, -28.1538911] +- name: K2CL2 + composition: {K: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [8.7067974, 6.0154047e-03, -1.1303939e-05, 9.6620814e-09, -3.1055657e-12, + -7.7067696e+04, -8.53754725] + - [9.9041069, 1.1179707e-04, -5.0391197e-08, 9.9934614e-12, -7.2703009e-16, + -7.727233e+04, -14.090282] +- name: K2F2 + composition: {K: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.8329504, 8.9240831e-03, -1.4719852e-05, 1.0982469e-08, -3.072172e-12, + -1.0638752e+05, -8.24238281] + - [9.8148096, 2.0453081e-04, -8.7071665e-08, 1.6337227e-11, -1.1287256e-15, + -1.0675987e+05, -17.641803] +- name: K2O2H2 + composition: {K: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.9190596, 0.010300703, -2.5173296e-07, -7.7450014e-09, 4.0796041e-12, + -8.1260548e+04, -2.97285644] + - [9.5097722, 5.4167066e-03, -1.9223532e-06, 3.1866066e-10, -2.0152508e-14, + -8.2048352e+04, -16.8125059] +- name: K2SO4 + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.475852, 0.048773237, -6.842008e-05, 4.6886316e-08, -1.2721082e-11, + -1.3428085e+05, 12.3448286] + - [15.374108, 4.1056139e-03, -1.8148935e-06, 3.5497243e-10, -2.5558754e-14, + -1.3695329e+05, -46.1438154] +- name: Kr + composition: {Kr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 5.49095651] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 5.49095651] +- name: Kr+ + composition: {Kr: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.48153546, 1.49864676e-04, -4.1557659e-07, 4.40237547e-10, -1.19374746e-13, + 1.62460592e+05, 6.95257998] + - [2.18968725, 4.63775689e-04, -1.29507482e-07, 1.31158688e-11, -3.84977987e-16, + 1.6258311e+05, 8.62427688] +- name: Li + composition: {Li: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.8413902e+04, 2.44762297] + - [2.50413107, 3.45604704e-05, -6.44790018e-08, 2.75752966e-11, -1.78783935e-15, + 1.84074474e+04, 2.40802074] +- name: Li+ + composition: {Li: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 8.1727194e+04, 1.75435754] + - [2.5, 0.0, 0.0, 0.0, 0.0, 8.1727194e+04, 1.75435754] +- name: LiALF4 + composition: {Li: 1, Al: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5403421, 0.051985881, -8.6188031e-05, 6.7496816e-08, -2.0367509e-11, + -2.2535767e+05, 12.571932] + - [14.037742, 2.2482642e-03, -1.0010002e-06, 1.9670249e-10, -1.4208886e-14, + -2.2762757e+05, -42.360148] +- name: LiBO2 + composition: {Li: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7435474, 0.014475257, -1.5209688e-05, 7.4136541e-09, -1.2242191e-12, + -7.9437756e+04, 8.01202564] + - [7.4266096, 2.7043757e-03, -1.1284741e-06, 2.1062398e-10, -1.4584909e-14, + -8.0370285e+04, -10.6007918] +- name: LiCL + composition: {Li: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9906906, 5.0338642e-03, -6.5671979e-06, 3.805016e-09, -7.6117455e-13, + -2.4603182e+04, 7.32818448] + - [4.2712143, 3.1400291e-04, -1.012313e-07, 1.8451853e-11, -1.2398731e-15, + -2.4884442e+04, 1.04172158] +- name: LiF + composition: {Li: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8528869, 3.9532781e-03, -3.1724985e-06, 4.3244397e-10, 3.7055667e-13, + -4.1987265e+04, 6.79102887] + - [4.0430248, 5.7041054e-04, -2.1454144e-07, 4.0609013e-11, -2.835792e-15, + -4.2299318e+04, 0.697695467] +- name: LiFO + composition: {Li: 1, F: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.500179, 0.012661717, -1.4157589e-05, 6.4506374e-09, -7.4261431e-13, + -1.2265534e+04, 12.1440182] + - [5.9926109, 1.11392e-03, -4.7888493e-07, 9.1068332e-11, -6.3849123e-15, + -1.3100989e+04, -5.33660329] +- name: LiF2- + composition: {Li: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4718136, 0.010636713, -1.1777646e-05, 5.6765487e-09, -8.465984e-13, + -8.6963111e+04, 5.14092795] + - [6.344859, 1.2571272e-03, -5.352283e-07, 1.0113025e-10, -7.0581744e-15, + -8.766789e+04, -9.29840285] +- name: LiH + composition: {Li: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4209486, -6.8067366e-04, 5.6527381e-06, -6.2180348e-09, 2.1531755e-12, + 1.5884945e+04, 1.06574194] + - [3.5884297, 1.0727691e-03, -4.0194588e-07, 7.3828557e-11, -4.9269644e-15, + 1.5717625e+04, -0.375038965] +- name: LiN + composition: {Li: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.88943, 5.2212534e-03, -6.5969021e-06, 3.7288997e-09, -7.2355143e-13, + 3.9216323e+04, 7.28887145] + - [4.2258077, 3.9667187e-04, -1.2493993e-07, 2.3174759e-11, -1.5851917e-15, + 3.8916952e+04, 0.700851481] +- name: LiO + composition: {Li: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8389007, 5.1538626e-03, -6.3082382e-06, 3.4114385e-09, -6.1631343e-13, + 9088.4314, 7.91311789] + - [4.1876205, 4.1186574e-04, -1.4520296e-07, 2.725307e-11, -1.8864775e-15, + 8779.5259, 1.23142599] +- name: LiO- + composition: {Li: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8515866, 5.016988e-03, -5.9547475e-06, 3.0399451e-09, -4.7872969e-13, + -9077.8076, 6.45947067] + - [4.1810217, 4.1785e-04, -1.5024845e-07, 2.8397732e-11, -1.9789181e-15, + -9384.9702, -0.142392337] +- name: LiOH + composition: {Li: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.34623, 0.011787253, -1.8252657e-05, 1.3085614e-08, -3.4328742e-12, + -2.9564636e+04, 3.4612333] + - [5.5096957, 1.3685464e-03, -3.9441469e-07, 5.2332195e-11, -2.5958676e-15, + -2.9899231e+04, -6.507016] +- name: LiOH+ + composition: {Li: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6379739, 0.010897154, -1.722967e-05, 1.2667927e-08, -3.4165259e-12, + 9.2161193e+04, 3.63776092] + - [5.5329269, 1.3777931e-03, -4.0659309e-07, 5.559091e-11, -2.8604624e-15, + 9.1888579e+04, -4.99359268] +- name: LiON + composition: {Li: 1, O: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6701164, 7.2568177e-03, -5.8681146e-06, 1.1628312e-09, 4.2704122e-13, + 2.0271703e+04, 6.68249511] + - [5.8123496, 1.2870626e-03, -5.466771e-07, 1.0314987e-10, -7.1930447e-15, + 1.9692302e+04, -4.34470559] +- name: Li2 + composition: {Li: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.2159049, 7.09389748e-03, -1.5072337e-05, 1.48684882e-08, -5.43740256e-12, + 2.47988772e+04, 3.80489004] + - [5.58393935, -7.87699402e-04, -3.8487812e-07, 2.91133039e-10, -3.39438475e-14, + 2.40394686e+04, -8.50679127] +- name: Li2CL2 + composition: {Li: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.2801351, 0.0183841, -2.8769448e-05, 2.0313359e-08, -5.3433247e-12, + -7.4160003e+04, 0.279279422] + - [9.5245614, 5.2458834e-04, -2.2337949e-07, 4.1951114e-11, -2.9021306e-15, + -7.4990263e+04, -20.0316716] +- name: Li2F2 + composition: {Li: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4007508, 0.027066237, -3.925618e-05, 2.5722599e-08, -6.2237225e-12, + -1.1501091e+05, 10.8917788] + - [8.9566636, 1.1719269e-03, -5.0990504e-07, 9.7917534e-11, -6.9215602e-15, + -1.1637228e+05, -20.8863312] +- name: Li2O + composition: {Li: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9721708, 9.2460921e-03, -9.3596149e-06, 3.463916e-09, -7.565888e-14, + -2.1596988e+04, 2.55230409] + - [6.6198748, 9.6879448e-04, -4.1490506e-07, 7.8637337e-11, -5.4969292e-15, + -2.2255325e+04, -10.821559] +- name: Li2O2 + composition: {Li: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.5375232, 0.017344223, -2.7197971e-05, 1.9305629e-08, -5.1207957e-12, + -3.1402044e+04, -2.76831291] + - [9.527526, 5.3021013e-04, -2.3005862e-07, 4.4030831e-11, -3.1018702e-15, + -3.2182484e+04, -21.859112] +- name: Li2O2H2 + composition: {Li: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8646637, 0.025237309, -2.2632791e-05, 7.4632713e-09, 2.2925498e-13, + -8.7338811e+04, 9.5431296] + - [8.9936129, 6.0039633e-03, -2.1810181e-06, 3.6888726e-10, -2.3738014e-14, + -8.884415e+04, -21.3586495] +- name: Li2SO4 + composition: {Li: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.71145725, 0.059451179, -8.636349e-05, 6.1171087e-08, -1.7098923e-11, + -1.2750842e+05, 20.3803279] + - [14.929595, 4.6097474e-03, -2.0379556e-06, 3.9862579e-10, -2.870303e-14, + -1.3063528e+05, -49.1664911] +- name: Li3CL3 + composition: {Li: 3, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5745959, 0.039749239, -5.6508213e-05, 3.6294145e-08, -8.57847e-12, + -1.2353351e+05, 4.68059658] + - [14.31944, 1.8854007e-03, -8.197833e-07, 1.5735494e-10, -1.1119472e-14, + -1.2558851e+05, -42.7110226] +- name: Li3F3 + composition: {Li: 3, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.6413975, 0.039878696, -5.7248991e-05, 3.7193544e-08, -8.9230125e-12, + -1.8519852e+05, 2.16235967] + - [14.364422, 1.8285498e-03, -7.9221159e-07, 1.5154529e-10, -1.0675673e-14, + -1.8723736e+05, -45.060913] +- name: Mg + composition: {Mg: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.69465876e+04, 3.63433014] + - [2.31664484, 3.65866339e-04, -2.33227803e-07, 5.3711757e-11, -2.99513065e-15, + 1.70119233e+04, 4.63449516] +- name: Mg+ + composition: {Mg: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.06422335e+05, 4.32744355] + - [2.50416574, -9.19340966e-06, 6.96171478e-09, -2.17494938e-12, 2.40903346e-16, + 1.06420941e+05, 4.30504494] +- name: MgBr + composition: {Mg: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5107285, 4.452851e-03, -8.0124075e-06, 6.70669e-09, -2.1232718e-12, + -5436.8257, 8.43148999] + - [4.4099854, 1.6021736e-04, -4.1501223e-08, 5.9370342e-12, -4.8231573e-17, + -5596.1909, 4.22960309] +- name: MgBr2 + composition: {Mg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.7139102, 7.7321617e-03, -1.3865793e-05, 1.14779e-08, -3.6057884e-12, + -3.8379483e+04, 1.86860229] + - [7.32151, 2.0643725e-04, -9.2489208e-08, 1.8255838e-11, -1.323117e-15, + -3.8671304e+04, -5.67846591] +- name: MgCL + composition: {Mg: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3800534, 4.2813389e-03, -6.4457333e-06, 4.4472291e-09, -1.1421727e-12, + -6382.656, 7.78898816] + - [4.3775833, 1.8834178e-04, -5.4488592e-08, 9.9481031e-12, -6.6949611e-16, + -6583.0826, 2.98938866] +- name: MgCL+ + composition: {Mg: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.601223, 3.4791859e-03, -5.1353143e-06, 3.4446337e-09, -8.3848206e-13, + 7.7314688e+04, 6.13385933] + - 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-2.949489e+04, 9.85508041] + - [4.1922119, 4.0362644e-04, -1.5097631e-07, 2.8169221e-11, -1.8275892e-15, + -2.981371e+04, 2.43696211] +- name: MgF+ + composition: {Mg: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4387654, 2.2252654e-03, -5.4621202e-06, 1.4084276e-08, -8.0726906e-12, + 6.0515666e+04, 5.77835456] + - [4.3681057, 4.1175966e-03, -2.9394797e-06, 7.2711843e-10, -5.9844802e-14, + 5.9536e+04, -1.34577794] +- name: MgF2 + composition: {Mg: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3479058, 0.013115297, -2.0541607e-05, 1.5395784e-08, -4.4909041e-12, + -8.8838874e+04, 8.65190211] + - [6.3642073, 7.2627827e-04, -3.2280046e-07, 6.3363666e-11, -4.5738437e-15, + -8.9464429e+04, -5.91513079] +- name: MgF2+ + composition: {Mg: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5212884, 0.015269556, -2.5180089e-05, 1.9635499e-08, -5.9054919e-12, + 6.9658388e+04, 7.39020945] + - [6.8910673, 7.1781283e-04, -3.2941172e-07, 6.5881128e-11, -4.5873228e-15, + 6.8993145e+04, -8.71301395] +- name: MgH + composition: {Mg: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5102397, -1.2368352e-03, 6.4246998e-06, -6.6054846e-09, 2.2003625e-12, + 1.9293893e+04, 3.37365416] + - [3.4638591, 1.2404055e-03, -5.027821e-07, 9.8118834e-11, -6.6183068e-15, + 1.917631e+04, 2.99775186] +- name: MgI + composition: {Mg: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.39596606, 6.11494866e-03, -1.31544146e-05, 1.27259311e-08, -4.53414297e-12, + 1769.33628, 9.69586508] + - [4.41245599, 1.78910914e-04, -5.22986679e-08, 9.68713486e-12, -4.67113786e-16, + 1625.81907, 5.16451018] +- name: MgI2 + composition: {Mg: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.1081426, 6.1462118e-03, -1.1166527e-05, 9.3266525e-09, -2.9487166e-12, + -2.1286323e+04, 1.97126687] + - [7.3711162, 1.4941954e-04, -6.7067738e-08, 1.3257559e-11, -9.6200502e-16, + -2.1511923e+04, -3.93845663] +- name: MgN + composition: {Mg: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8894549, 5.1757175e-03, -6.5849016e-06, 3.7218933e-09, -7.2305964e-13, + 3.3681058e+04, 9.29758946] + - [4.2214417, 3.648924e-04, -1.299573e-07, 2.441894e-11, -1.6917759e-15, + 3.3382931e+04, 2.73205196] +- name: MgO + composition: {Mg: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.3353497, -0.013339134, 3.5667526e-05, -2.6057471e-08, 4.9841196e-12, + 5731.5573, -2.13277681] + - [7.9494428, -1.2640755e-03, -2.400973e-07, 1.6273277e-10, -1.7611909e-14, + 3494.4384, -21.801173] +- name: MgOH + composition: {Mg: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7624357, 0.019167005, -3.3219318e-05, 2.7158978e-08, -8.3889275e-12, + -2.0949182e+04, 12.7344525] + - [5.2671424, 1.678272e-03, -5.4309173e-07, 8.2563349e-11, -4.7133513e-15, + -2.1509336e+04, -3.39516556] +- name: MgOH+ + composition: {Mg: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7831421, 0.019228527, -3.3503143e-05, 2.7491364e-08, -8.5151007e-12, + 6.9150584e+04, 11.9305236] + - [5.2824479, 1.6640437e-03, -5.4016651e-07, 8.3467824e-11, -5.0036168e-15, + 6.8595816e+04, -4.15038863] +- name: MgO2H2 + composition: {Mg: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.549475, 0.03827048, -6.6509328e-05, 5.4536294e-08, -1.6891338e-11, + -7.0516754e+04, 14.4170361] + - [8.5178384, 3.379138e-03, -1.1022033e-06, 1.7111179e-10, -1.0302286e-14, + -7.1626731e+04, -17.6294649] +- name: MgS + composition: {Mg: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.8089215, -0.032493595, 9.2517257e-05, -9.0965203e-08, 2.9725631e-11, + 1.593229e+04, -11.0479053] + - [10.358565, -5.5307085e-03, 2.0951199e-06, -3.5224838e-10, 2.2282736e-14, + 1.3329346e+04, -33.1905223] +- name: Mg2 + composition: {Mg: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.66548917, -0.0181207983, 4.05706233e-05, -4.00720091e-08, 1.45040463e-11, + 3.34280753e+04, 0.533095711] + - [1.55499308, 3.13771932e-03, -3.15497401e-06, 1.11815199e-09, -1.08539001e-13, + 3.41094885e+04, 19.4547704] +- name: Mg2F4 + composition: {Mg: 2, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2299053, 0.049290849, -8.6449672e-05, 7.0459371e-08, -2.188711e-11, + -2.0949299e+05, 5.00323615] + - [14.672016, 1.5299318e-03, -6.8347117e-07, 1.3460469e-10, -9.7383398e-15, + -2.1143766e+05, -44.278244] +- name: MoO3 + composition: {Mo: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] 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5000.0] + data: + - [18.727478, 0.061159499, -2.9141913e-05, -3.065805e-08, 2.401182e-11, + -3.2376594e+05, -50.088384] + - [30.431747, 0.024732646, -1.4118549e-05, 3.3271292e-09, -2.7439016e-13, + -3.2590363e+05, -107.280337] +- name: Mo5O15 + composition: {Mo: 5, O: 15} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [23.887054, 0.076141, -3.5174729e-05, -3.9864865e-08, 3.0631123e-11, + -4.1052106e+05, -71.604177] + - [38.622543, 0.030742742, -1.7536047e-05, 4.130623e-09, -3.4055771e-13, + -4.1324156e+05, -143.736757] +- name: N + composition: {N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.61046378e+04, 4.19390932] + - [2.41594293, 1.748906e-04, -1.19023667e-07, 3.02262387e-11, -2.0360979e-15, + 5.61337748e+04, 4.64960986] +- name: N+ + composition: {N: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.80269445, -1.44758911e-03, 2.7711838e-06, -2.40187352e-09, 7.80839931e-13, + 2.25575244e+05, 3.57877835] + - [2.51112967, 3.46441751e-06, -1.59426938e-08, 7.24865663e-12, -6.44501426e-16, + 2.2562434e+05, 4.92767661] +- name: N- + composition: {N: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.62723403, -5.93445018e-04, 1.12028916e-06, -9.62585603e-10, 3.11119557e-13, + 5.61880871e+04, 4.40111176] + - [2.50897099, -9.58412751e-06, 3.85210062e-09, -6.68935998e-13, 4.20991172e-17, + 5.62083017e+04, 4.94953202] +- name: NCO + composition: {N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.75452392, 9.23008037e-03, -9.28006629e-06, 5.62521381e-09, -1.61200144e-12, + 2.01842954e+04, 9.85368773] + - [5.15255717, 2.30945594e-03, -8.83699519e-07, 1.48525346e-10, -9.08857905e-15, + 1.9496375e+04, -2.5640635] +- name: ND + composition: {N: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.7206488, -1.5341848e-03, 3.1877426e-06, -1.5091401e-09, 9.7126114e-14, + 4.4072756e+04, 1.64955672] + - [2.8297034, 1.6584175e-03, -6.3287333e-07, 1.1477685e-10, -7.8318584e-15, + 4.4255951e+04, 6.00662882] +- name: ND2 + composition: {N: 1, D: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.026978, -1.4085128e-03, 7.7765815e-06, -6.4967575e-09, 1.755417e-12, + 2.1098028e+04, 1.75484295] + - [3.3515391, 3.3763162e-03, -1.3213457e-06, 2.6800679e-10, -2.0810174e-14, + 2.1077749e+04, 4.37387975] +- name: ND3 + composition: {N: 1, D: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.9427839, 5.1035291e-03, 2.7392821e-06, -4.6847662e-09, 1.6276674e-12, + -8165.1563, 6.15522038] + - [3.1961566, 6.7311758e-03, -2.64234e-06, 4.7630868e-10, -3.2804828e-14, + -8396.6527, 4.16290718] +- name: NF + composition: {N: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + 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4371.781, -2.64405757] +- name: NOF + composition: {N: 1, O: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.016789, 9.407459e-03, -1.1410368e-05, 7.75157e-09, -2.2232888e-12, + -9048.7593, 10.3043423] + - [4.9878162, 2.438225e-03, -1.1104045e-06, 2.4541367e-10, -1.8888813e-14, + -9532.8315, 0.459173349] +- name: NOF3 + composition: {N: 1, O: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [0.15785883, 0.041884825, -6.2731005e-05, 4.6190483e-08, -1.3412026e-11, + -2.3930423e+04, 22.4234237] + - [9.8160298, 3.5462215e-03, -1.5521269e-06, 3.0163503e-10, -2.1622909e-14, + -2.601812e+04, -24.5950113] +- name: NO2 + composition: {N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.94403907, -1.58547444e-03, 1.66578984e-05, -2.04754478e-08, 7.83503265e-12, + 2896.59865, 6.31196225] + - [4.88474429, 2.17241639e-03, -8.2807902e-07, 1.57477293e-10, 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3.1118052] + - [3.1156753, 1.4588688e-03, -6.0173148e-07, 1.1348423e-10, -7.9658518e-15, + 1.6859058e+04, 6.389856] +- name: NCN + composition: {N: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.24134033, 8.50091346e-03, -7.6160814e-06, 3.64986585e-09, -8.42551872e-13, + 5.8947737e+04, 6.7095645] + - [5.73815514, 1.77244606e-03, -6.85751131e-07, 1.1571198e-10, -7.07567907e-15, + 5.8221489e+04, -6.30533665] +- name: cis-N2D2 + composition: {N: 2, D: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.87335899, -2.62328791e-03, 2.63075819e-05, -3.13008744e-08, 1.18109999e-11, + 2.36948344e+04, 4.7494916] + - [4.51455308, 5.18901318e-03, -1.93684288e-06, 3.20575967e-10, -1.95208624e-14, + 2.30230396e+04, -0.952662254] +- name: N2F2 + composition: {N: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.8058926, 0.019251967, -2.3697744e-05, 1.4616861e-08, 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7.40234563e-03, -4.86688552e-06, 7.33141038e-10, 2.98161683e-13, + 1.59054547e+05, 7.40146504] + - [5.5285973, 1.9595697e-03, -7.53758228e-07, 1.27045911e-10, -7.80207625e-15, + 1.58375902e+05, -4.418967] +- name: N2O3 + composition: {N: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.81083964, 0.0143330962, -1.96208597e-05, 1.73060735e-08, -6.46553954e-12, + 8191.84453, 1.20461321] + - [9.08583845, 3.3775633e-03, -1.3158389e-06, 2.30762329e-10, -1.47151267e-14, + 7271.60146, -15.5361904] +- name: N2O4 + composition: {N: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.02002308, 0.0295904321, -3.01342458e-05, 1.42360407e-08, -2.44100049e-12, + -640.040162, 11.8059606] + - [11.5752899, 4.01616086e-03, -1.57178323e-06, 2.68274309e-10, -1.66922019e-14, + -2921.91226, -31.9488439] +- name: N2O5 + composition: {N: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.68767444, 0.0392120798, -5.53770029e-05, 4.20097833e-08, -1.3126071e-11, + -830.291184, 12.1967866] + - [13.1108082, 4.87435791e-03, -1.87548389e-06, 3.16374121e-10, -1.95926845e-14, + -3116.347, -34.6877692] +- name: N3 + composition: {N: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.86063038, 4.24883549e-03, 5.14572136e-06, -1.01478406e-08, 4.41878398e-12, + 5.13692093e+04, 9.11596131] + - [4.64110696, 2.769607e-03, -1.04917582e-06, 1.7534072e-10, -1.07482704e-14, + 5.06984238e+04, -0.940135456] +- name: N3H + composition: {N: 3, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.88510881, 9.44343451e-03, -3.87919336e-06, -1.89404011e-09, 1.60184132e-12, + 3.41172038e+04, 9.71687818] + - [5.14700291, 4.30561265e-03, -1.52704575e-06, 2.46295774e-10, -1.47144164e-14, + 3.34283986e+04, -2.25529103] +- name: Na + composition: {Na: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50000005, -4.98492323e-10, 1.76034086e-12, -2.54461602e-15, 1.27603872e-18, + 1.21597752e+04, 4.24402773] + - [2.39858879, 2.15466997e-04, -1.49077568e-07, 3.66821795e-11, -1.66036037e-15, + 1.21943069e+04, 4.7918112] +- name: Na+ + composition: {Na: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 7.2541325e+04, 3.55084504] + - [2.5, 0.0, 0.0, 0.0, 0.0, 7.2541325e+04, 3.55084504] +- name: NaALF4 + composition: {Na: 1, Al: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3052145, 0.044968034, -7.4323787e-05, 5.8080861e-08, -1.7499556e-11, + -2.2414988e+05, 6.37184599] + - [14.271553, 1.9800191e-03, -8.8151484e-07, 1.7322148e-10, -1.2512915e-14, + -2.2612347e+05, -41.275518] +- name: NaBO2 + composition: {Na: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0654749, 0.013454926, -1.3866693e-05, 6.6395042e-09, -1.0728671e-12, + -7.9700157e+04, 7.93481629] + - [7.496525, 2.6309862e-03, -1.0979136e-06, 2.0493998e-10, -1.4193146e-14, + -8.0578591e+04, -9.44630181] +- name: NaBr + composition: {Na: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.901089, 2.5025401e-03, -3.8851088e-06, 2.8318497e-09, -7.7220528e-13, + -1.8556161e+04, 6.18879323] + - [4.4433135, 1.5783657e-04, -2.7989619e-08, 5.3849038e-12, -3.8094054e-16, + -1.8659489e+04, 3.60858213] +- name: NaCN + composition: {Na: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9772558, 5.3225937e-03, -7.5552441e-06, 6.1839794e-09, -2.0071427e-12, + 9673.149, -0.388207281] + - [5.7989775, 1.6827946e-03, -6.7437924e-07, 1.2234502e-10, -8.2966091e-15, + 9493.3444, -4.34426041] +- name: NaCL + composition: {Na: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7032286, 3.1997608e-03, -4.8924502e-06, 3.4639218e-09, -9.1357521e-13, + -2.3028276e+04, 5.77347949] + - [4.4282931, 1.5627241e-04, -2.8108383e-08, 4.7163571e-12, -2.8832557e-16, + -2.31709e+04, 2.30097459] +- name: NaF + composition: {Na: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.74871833, 8.03243289e-03, -1.51563523e-05, 1.33592246e-08, -4.45165244e-12, + -3.60002074e+04, 8.68107812] + - [4.33376796, 2.56807777e-04, -6.94232621e-08, 1.19679617e-11, -7.49308393e-16, + -3.62797872e+04, 1.30046354] +- name: NaF2- + composition: {Na: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5826889, 0.010605211, -1.5720501e-05, 1.0567297e-08, -2.641592e-12, + -8.2234497e+04, 1.48920761] + - [7.1223193, 4.1884055e-04, -1.7972299e-07, 3.4041229e-11, -2.3751935e-15, + -8.275573e+04, -10.7866745] +- name: NaH + composition: {Na: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.120395, 1.3996217e-03, 2.2141234e-06, -3.9950795e-09, 1.6726178e-12, + 1.3940065e+04, 4.39456114] + - [3.8130579, 8.56438e-04, -3.1226816e-07, 5.8502471e-11, -4.0513924e-15, + 1.3683062e+04, 0.484168087] +- name: NaI + composition: {Na: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0406275, 1.9687111e-03, -3.0545424e-06, 2.2556323e-09, -6.2286832e-13, + -1.1988041e+04, 6.45980105] + - [4.458457, 1.4241278e-04, -1.6926275e-08, 3.8960087e-12, -2.7966311e-16, + -1.2066843e+04, 4.47595875] +- name: NaO + composition: {Na: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4421007, 4.1617241e-03, -6.3118368e-06, 4.4479199e-09, -1.1720486e-12, + 8901.1477, 6.95032533] + - [4.3924158, 2.1320574e-04, -4.5220598e-08, 7.9751821e-12, -5.1735989e-16, + 8711.8995, 2.38808963] +- name: NaO- + composition: {Na: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4186855, 4.2117382e-03, -6.3104646e-06, 4.3873515e-09, -1.1372639e-12, + -1.5752234e+04, 5.66855639] + - [4.3868008, 2.2344672e-04, -4.8212472e-08, 8.5720862e-12, -5.6094334e-16, + -1.5946268e+04, 1.01363479] +- name: NaOH + composition: {Na: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0050388, 9.9922043e-03, -1.6434213e-05, 1.2476585e-08, -3.463761e-12, + -2.5300471e+04, 2.30643604] + - [5.6469377, 1.2227385e-03, -3.3271036e-07, 4.0666298e-11, -1.7790688e-15, + -2.5508222e+04, -5.03687466] +- name: NaOH+ + composition: {Na: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3505204, 8.7465015e-03, -1.4642673e-05, 1.1351501e-08, -3.2110026e-12, + 7.9946399e+04, 2.34484072] + - [5.6688547, 1.225393e-03, -3.4029563e-07, 4.2853268e-11, -1.959376e-15, + 7.9806514e+04, -3.42468268] +- name: Na2 + composition: {Na: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.11568261, 2.5290404e-03, -5.62168645e-06, 6.46171665e-09, -2.7512831e-12, + 1.57824616e+04, 3.68672433] + - [5.962019, -1.06049506e-03, -4.39279769e-07, 3.0517481e-10, -3.39488816e-14, + 1.49990927e+04, -6.69613647] +- name: Na2C2N2 + composition: {Na: 2, C: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.368029, 0.013348547, -1.9910334e-05, 1.6156475e-08, -5.126455e-12, + -4593.7527, -20.5494429] + - [12.572786, 3.3947318e-03, -1.3616934e-06, 2.4720959e-10, -1.6773254e-14, + -5049.1021, -31.0741979] +- name: Na2CL2 + composition: {Na: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.9583953, 8.396236e-03, -1.3817116e-05, 1.0277666e-08, -2.8644994e-12, + -7.0725939e+04, -8.17532471] + - [9.8262001, 1.9184763e-04, -8.1608743e-08, 1.5298181e-11, -1.0558994e-15, + -7.1077149e+04, -17.0361009] +- name: Na2F2 + composition: {Na: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8212191, 0.019836396, -3.0617614e-05, 2.133704e-08, -5.5344314e-12, + -1.0389005e+05, 2.36625459] + - [9.433553, 6.3611588e-04, -2.762472e-07, 5.291719e-11, -3.7310353e-15, + -1.0480114e+05, -19.7529921] +- name: Na2O + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.7787177, 9.9487716e-03, -1.4814456e-05, 1.0003239e-08, -2.5137874e-12, + -6736.0206, 1.79947619] + - [7.1470582, 3.9833099e-04, -1.7408911e-07, 3.3565162e-11, -2.3810801e-15, + -7219.1261, -9.63481061] +- name: Na2O2H2 + composition: {Na: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.971293, 0.014049275, -6.2445142e-06, -3.3935746e-09, 2.8933769e-12, + -7.5412938e+04, -0.937386453] + - [9.4160743, 5.5196522e-03, -1.9659611e-06, 3.2680344e-10, -2.0712485e-14, + -7.6366369e+04, -18.8543497] +- name: Na2SO4 + composition: {Na: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0727498, 0.054582047, -7.8543533e-05, 5.5104221e-08, -1.5266676e-11, + -1.2676955e+05, 16.6688263] + - [15.206128, 4.2984264e-03, -1.9008409e-06, 3.718753e-10, -2.6780457e-14, + -1.2967357e+05, -47.6569217] +- name: Nb + composition: {Nb: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4755074, 2.0538564e-03, -6.9670263e-06, 6.8020559e-09, -2.2517718e-12, + 8.7087749e+04, 2.24243697] + - [4.2205905, -1.8187439e-03, 8.2373943e-07, -1.1832899e-10, 5.3637053e-15, + 8.6960713e+04, -1.18468643] +- name: NbO + composition: {Nb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9214485, 3.1324082e-03, -1.4900369e-06, -9.934526e-10, 7.998402e-13, + 2.2907886e+04, 11.2362937] + - [3.8811729, 8.1978122e-04, -4.253539e-07, 1.0264936e-10, -8.0419801e-15, + 2.2637132e+04, 6.22364151] +- name: NbO2 + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.57672681, 6.35895628e-03, -5.96442209e-07, -6.34228956e-09, 3.70832821e-12, + -2.53873185e+04, 10.6257008] + - [6.05147948, 9.75153707e-04, -3.82697108e-07, 6.5415042e-11, -4.07159079e-15, + -2.61008645e+04, -2.40015663] +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532272] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532272] +- name: Ne+ + composition: {Ne: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [1.94106917, 4.40016552e-03, -8.57047417e-06, 6.99691689e-09, -2.11573625e-12, + 2.50294275e+05, 6.99178694] + - [2.90399557, -3.63794635e-04, 1.31873359e-07, -2.1420921e-11, 1.28778499e-15, + 2.50143726e+05, 2.56310332] +- name: Ni + composition: {Ni: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7766654, -7.5220638e-04, 4.3256113e-06, -5.4731287e-09, 2.1107565e-12, + 5.0909083e+04, 6.16823253] + - [3.206149, -2.0969923e-04, -2.2836448e-08, 1.5085211e-11, -1.0004445e-15, + 5.0708126e+04, 3.53171623] +- name: NiCL + composition: {Ni: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4897757, 3.183793e-03, -1.9148912e-06, -3.5736317e-10, 4.6074768e-13, + 2.0725935e+04, 9.54974436] + - [5.5836514, -1.4329578e-03, 8.5207723e-07, -1.4886393e-10, 8.1551624e-15, + 2.0056505e+04, -1.63732144] +- name: NiCL2 + composition: {Ni: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5606177, 0.013613713, -2.3660133e-05, 1.9616264e-08, -6.2417291e-12, + -1.0683571e+04, 6.23619416] + - [7.387453, 8.4637595e-04, -4.3149542e-07, 9.3590846e-11, -7.1915139e-15, + -1.1235857e+04, -7.18895104] +- name: NiO + composition: {Ni: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: 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temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.87935291e+05, 4.39337689] + - [2.48773317, 2.17660016e-05, -1.08955806e-08, 1.25909212e-12, 1.3731672e-16, + 1.87939965e+05, 4.46134091] +- name: O- + composition: {O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.90805921, -1.69804907e-03, 2.98069956e-06, -2.43835127e-09, 7.61229313e-13, + 1.14138341e+04, 2.80339084] + - [2.54474868, -4.66695419e-05, 1.8491231e-08, -3.18159131e-12, 1.98962894e-16, + 1.14822713e+04, 4.52131005] +- name: OD + composition: {O: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0346751, -2.4561313e-03, 3.9610201e-06, -1.8534996e-09, 1.9295341e-13, + 3277.0507, 0.394186141] + - [2.7829107, 1.5739567e-03, -5.7020787e-07, 9.8864409e-11, -6.5062014e-15, + 3575.9813, 6.67567133] +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [2.83864607, 1.10725586e-03, -2.93914978e-07, 4.20524247e-11, -2.42169092e-15, + 3943.95852, 5.84452662] +- name: OH+ + composition: {O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.50502572, 2.41313749e-04, -1.42200949e-06, 2.64780232e-09, -1.17038711e-12, + 1.54127124e+05, 1.9790764] + - [2.68358997, 1.57006432e-03, -5.39972805e-07, 9.37643859e-11, -5.70068055e-15, + 1.54395744e+05, 6.44375901] +- name: OH- + composition: {O: 1, H: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.43279956, 6.1965631e-04, -1.89930992e-06, 2.37365946e-09, -8.55103755e-13, + -1.82613086e+04, 1.06053657] + - [2.83405701, 1.07058023e-03, -2.62459398e-07, 3.08376435e-11, -1.31383862e-15, + -1.80186974e+04, 4.49464749] +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 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composition: {P: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.2590537, 0.017880566, -2.7317585e-05, 1.889824e-08, -4.8738496e-12, + -3.68644304e+04, 3.2523297] + - [9.4566116, 6.0278401e-04, -2.5846878e-07, 4.890428e-11, -3.4083285e-15, + -3.77045574e+04, -16.9296498] +- name: PF + composition: {P: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6760863, 5.5722162e-03, -7.2837796e-06, 4.5819439e-09, -1.1188106e-12, + -7289.16135, 10.4341831] + - [4.2844403, 4.6513192e-05, 1.2923155e-07, -3.5459686e-11, 2.9308642e-15, + -7675.66495, 2.40196381] +- name: PF+ + composition: {P: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9402122, -5.3784582e-04, 3.9356106e-06, -4.6726194e-09, 1.7445838e-12, + 1.07252597e+05, 4.51850328] + - [4.0816184, 4.950691e-04, -2.0319808e-07, 3.9234847e-11, -2.7830337e-15, + 1.07145847e+05, 3.44441668] +- name: PF- + composition: {P: 1, F: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5951376, 3.0312909e-03, -4.4062914e-06, 3.1583475e-09, -8.9206267e-13, + -2.09040944e+04, 5.86990652] + - [4.3037691, 2.639263e-04, -9.8774303e-08, 1.8711821e-11, -1.2110252e-15, + -2.10581444e+04, 2.41229152] +- name: PF2 + composition: {P: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4428526, 0.015186331, -2.2196924e-05, 1.5648932e-08, -4.3298372e-12, + -5.99609804e+04, 14.037117] + - [6.0926588, 1.0313324e-03, -4.537102e-07, 8.7045583e-11, -5.9714052e-15, + -6.07553254e+04, -3.78513007] +- name: PF2+ + composition: {P: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4702136, 0.014922676, -2.1573139e-05, 1.5054386e-08, -4.1267109e-12, + 5.55655406e+04, 13.263674] + - [6.0726154, 1.0588249e-03, -4.6758166e-07, 8.9612298e-11, -6.0454217e-15, + 5.47769396e+04, 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2.74268316e+04, 5.76804855] +- name: PH3 + composition: {P: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1581935, 2.4941492e-03, 9.0255253e-06, -1.0227904e-08, 3.283425e-12, + -461.237252, 6.23722486] + - [3.3448794, 6.5770941e-03, -2.6336755e-06, 4.774466e-10, -3.235439e-14, + -816.176752, 3.95479626] +- name: PO + composition: {P: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.961308, -2.1235399e-03, 7.5201219e-06, -7.5950912e-09, 2.5637591e-12, + -4698.96895, 4.58369221] + - [3.8427922, 7.2364456e-04, -2.8934199e-07, 5.3013554e-11, -3.5495373e-15, + -4799.45495, 4.55237741] +- name: PO2 + composition: {P: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3345273, 0.0125021, -1.4336195e-05, 7.6762166e-09, -1.5401694e-12, + -3.89688654e+04, 14.054435] + - [5.6913278, 1.4806866e-03, -6.5425692e-07, 1.2793231e-10, -9.2099277e-15, + -3.97947254e+04, -2.81972201] +- name: P2 + composition: {P: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8391107, 4.8266193e-03, -5.4947488e-06, 2.5800507e-09, -3.2236453e-13, + 1.62597073e+04, 8.84241019] + - [4.1611733, 3.96208e-04, -1.5580339e-07, 2.9093474e-11, -2.0042458e-15, + 1.59468693e+04, 2.24109249] +- name: P4 + composition: {P: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.53533, 0.024125292, -3.6462759e-05, 2.4916906e-08, -6.3298563e-12, + 5235.53359, 7.75589567] + - [9.2262789, 8.6894128e-04, -3.7758338e-07, 7.2379666e-11, -5.1066109e-15, + 4090.54959, -19.6417049] +- name: P4O10 + composition: {P: 4, O: 10} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.4142883, 0.13759081, -1.9268598e-04, 1.3272068e-07, -3.6311378e-11, + -3.52629523e+05, 40.178226] + - [28.939659, 0.012452096, -5.485432e-06, 1.0704743e-09, -7.6956857e-14, + -3.60148633e+05, -123.859447] +- name: Pb + composition: {Pb: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50229005, -2.44053643e-05, 9.17082578e-08, -1.42817771e-10, 7.83762196e-14, + 2.27314919e+04, 6.84009322] + - [4.16342379, -3.49637723e-03, 2.2826317e-06, -4.76749242e-10, 3.222238e-14, + 2.21687499e+04, -2.13525305] +- name: PbBr + composition: {Pb: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.190684, 1.3411178e-03, -2.0978994e-06, 1.5510908e-09, -4.2617912e-13, + 7236.9469, 8.57477819] + - [4.7268766, -4.391839e-04, 3.3215582e-07, -6.530724e-11, 4.2726112e-15, + 7098.8959, 5.86735159] +- name: PbBr2 + composition: {Pb: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.3902091, 2.528905e-03, -4.1903743e-06, 3.1367523e-09, -8.7976745e-13, + -1.4541792e+04, 3.81752929] + - [6.9472906, 6.0199001e-05, -2.6556685e-08, 5.1596012e-12, -3.683705e-16, + -1.4645441e+04, 1.18015799] +- name: PbBr4 + composition: {Pb: 1, Br: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [11.379366, 6.6625872e-03, -1.0940648e-05, 8.1094739e-09, -2.2495575e-12, + -5.8495431e+04, -15.140168] + - [12.856973, 1.632394e-04, -7.197039e-08, 1.3975749e-11, -9.9736187e-16, + -5.8772095e+04, -22.14575] +- name: PbCL + composition: {Pb: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8972912, 2.4867464e-03, -3.9157144e-06, 2.8494283e-09, -7.726658e-13, + 568.62579, 8.42847364] + - [4.7016535, -4.2255171e-04, 3.2684779e-07, -6.5162147e-11, 4.2978602e-15, + 377.97991, 4.43744174] +- name: PbCL+ + composition: {Pb: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9604808, 2.2511384e-03, -3.5559302e-06, 2.6130965e-09, -7.1901284e-13, + 8.842137e+04, 7.58774285] + - [4.4591697, 9.7407307e-05, -4.8821134e-09, -2.5472246e-12, 6.2470877e-16, + 8.8325847e+04, 5.21310065] +- name: PbCL2 + composition: {Pb: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.6399407, 5.4622134e-03, -8.8056872e-06, 6.419723e-09, -1.7518591e-12, + -2.2792336e+04, 4.72790485] + - [6.8401678, 2.0601308e-04, -1.0023434e-07, 1.9262772e-11, -8.7941419e-16, + -2.3016362e+04, -0.963755109] +- name: PbCL2+ + composition: {Pb: 1, Cl: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.5653876, 5.7468417e-03, -9.2445041e-06, 6.7256888e-09, -1.8313858e-12, + 9.6334985e+04, 5.249054] + - [6.8418837, 1.9792473e-04, -9.6562822e-08, 2.010644e-11, -1.3246579e-15, + 9.6094018e+04, -0.81604348] +- name: PbCL4 + composition: {Pb: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [9.6282979, 0.013456438, -2.1571731e-05, 1.5638215e-08, -4.2414922e-12, + -6.9746487e+04, -12.1348482] + - [12.669673, 3.7512256e-04, 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9.8421046e-04, -4.3006159e-07, 8.2902421e-11, -5.8800202e-15, + -1.4020345e+05, -29.790944] +- name: PbI + composition: {Pb: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3073395, 8.5668232e-04, -1.3164554e-06, 9.7187239e-10, -2.6526744e-13, + 1.1645744e+04, 8.94132936] + - [4.7186112, -4.1882236e-04, 3.0970847e-07, -5.9203353e-11, 3.877397e-15, + 1.153411e+04, 6.83919406] +- name: PbI2 + composition: {Pb: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.7169225, 1.1849879e-03, -1.9791555e-06, 1.4927378e-09, -4.2189646e-13, + -2422.9505, 4.69675599] + - [6.9761108, 2.7474571e-05, -1.2204216e-08, 2.3862489e-12, -1.7133768e-16, + -2470.7898, 3.47173649] +- name: PbI4 + composition: {Pb: 1, I: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [12.150266, 3.5387081e-03, -5.8782434e-06, 4.4072159e-09, -1.237405e-12, + -3.0733565e+04, -13.9781323] + - [12.927661, 8.2998286e-05, -3.6781667e-08, 7.1764294e-12, -5.1430957e-16, + -3.0877629e+04, -17.6557593] +- name: PbO + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6539867, 6.6644115e-03, -1.0312363e-05, 7.6663259e-09, -2.2173864e-12, + 7443.7513, 12.156713] + - [4.1136242, 5.3778857e-04, -2.3763394e-07, 4.2425688e-11, -1.2294044e-15, + 7151.926, 5.15041319] +- name: PbS + composition: {Pb: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4774532, 3.9700295e-03, -6.1096689e-06, 4.3008682e-09, -1.1311549e-12, + 1.4684751e+04, 9.47780941] + - [4.0911522, 8.3885359e-04, -5.7157207e-07, 1.6160476e-10, -1.2511897e-14, + 1.4601695e+04, 6.70074801] +- name: Pb2 + composition: {Pb: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0501222, 2.0230001e-03, -2.9701346e-06, 2.1785957e-09, -5.9755327e-13, + 3.873164e+04, 10.271992] + - [4.459834, 2.4006381e-04, -1.9259863e-08, 3.6456937e-12, -2.5380934e-16, + 3.8654049e+04, 8.32496049] +- name: S + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.31725616, 4.78018342e-03, -1.42082674e-05, 1.56569538e-08, -5.96588299e-12, + 3.25068976e+04, 6.06242434] + - [2.87936498, -5.11050388e-04, 2.53806719e-07, -4.45455458e-11, 2.66717362e-15, + 3.25013791e+04, 3.98140647] +- name: S+ + composition: {S: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.53478145e+05, 5.43627019] + - [2.46524359, 1.14257212e-04, -1.19572699e-07, 4.38771359e-11, -3.80523639e-15, + 1.53485422e+05, 5.60821371] +- name: S- + composition: {S: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5135307, 1.93516857e-03, -5.38438357e-06, 5.40313356e-09, -1.89053684e-12, + 7643.03006, 5.13282002] + - [2.7294806, -2.24894928e-04, 8.58648854e-08, 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5.0988124e-11, -3.2730292e-15, + 1.0635486e+05, -3.29493832] +- name: SD + composition: {S: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.7285597, -5.0939881e-03, 9.9134605e-06, -7.3290813e-09, 1.9461608e-12, + 1.5399579e+04, -1.56847952] + - [3.3471988, 1.2129646e-03, -4.7730138e-07, 8.8323669e-11, -6.0740591e-15, + 1.5627147e+04, 4.87764198] +- name: SF + composition: {S: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4208175, 4.5511198e-03, -7.9372564e-06, 6.5004711e-09, -2.0289665e-12, + 396.09503, 6.54700583] + - [4.3690885, 1.9204424e-04, -6.6630365e-08, 1.244859e-11, -7.6537494e-16, + 220.18526, 2.07596863] +- name: SF+ + composition: {S: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6666648, 5.6975491e-03, -7.6057422e-06, 4.9119455e-09, -1.2414514e-12, + 1.1831033e+05, 10.5150193] + - [4.2807248, 1.0367433e-04, 5.5441665e-08, 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2.1288914e-03, -9.4836822e-07, 1.8607436e-10, -1.3271729e-14, + 4.448673e+04, -15.4212422] +- name: SF3- + composition: {S: 1, F: 3, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.8788761, 0.031226174, -5.1551749e-05, 4.0226788e-08, -1.2102932e-11, + -9.4947055e+04, 15.6459843] + - [8.8095826, 1.3643678e-03, -6.0757321e-07, 1.1940532e-10, -8.6259332e-15, + -9.6320265e+04, -17.4943707] +- name: SF4 + composition: {S: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.2819645, 0.043569899, -7.0125168e-05, 5.3677244e-08, -1.5914356e-11, + -9.3586701e+04, 18.4198703] + - [11.124383, 2.1457994e-03, -9.5452444e-07, 1.8746111e-10, -1.3535953e-14, + -9.5581669e+04, -28.8756477] +- name: SF4+ + composition: {S: 1, F: 4, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9615813, 0.042132094, -6.9155565e-05, 5.3720666e-08, -1.6105895e-11, + 4.809474e+04, 16.3799008] 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1.9061149e+04, 29.4445133] + - [13.684216, 2.5177023e-03, -1.0854393e-06, 2.2533745e-10, -1.7223917e-14, + 1.6004908e+04, -44.1997237] +- name: SF5- + composition: {S: 1, F: 5, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.8477649, 0.058376369, -1.0131314e-04, 8.1956977e-08, -2.5319505e-11, + -1.5499326e+05, 13.8538844] + - [14.32191, 1.9313033e-03, -8.6219936e-07, 1.6972395e-10, -1.227486e-14, + -1.5734315e+05, -45.1592536] +- name: SF6 + composition: {S: 1, F: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-3.8388088, 0.083221721, -1.3181689e-04, 9.9636154e-08, -2.9248767e-11, + -1.4836477e+05, 37.1611426] + - [15.16295, 4.3842318e-03, -1.9486337e-06, 3.8247196e-10, -2.760505e-14, + -1.5226801e+05, -54.4157194] +- name: SF6- + composition: {S: 1, F: 6, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-3.2609272, 0.082695369, -1.3299812e-04, 1.0173768e-07, 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1.8735159e-12, + -404.07571, 8.31987915] + - [4.0142873, 2.7022817e-04, 8.2896667e-08, -3.4323741e-11, 3.1121444e-15, + -710.51956, 3.49973505] +- name: SOF2 + composition: {S: 1, O: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4749066, 0.020952426, -2.4164277e-05, 1.2120377e-08, -1.9338731e-12, + -6.6897602e+04, 14.1973404] + - [8.0874212, 2.1095716e-03, -9.0866912e-07, 1.7344834e-10, -1.2214158e-14, + -6.8238159e+04, -13.8555916] +- name: SO2 + composition: {S: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2665338, 5.3237902e-03, 6.8437552e-07, -5.2810047e-09, 2.5590454e-12, + -3.6908148e+04, 9.66465108] + - [5.2451364, 1.9704204e-03, -8.0375769e-07, 1.5149969e-10, -1.0558004e-14, + -3.7558227e+04, -1.07404892] +- name: SO2CLF + composition: {S: 1, O: 2, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9817528, 0.026449167, 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0.014556335, -9.1764173e-06, -7.9203022e-10, 1.9709473e-12, + -4.8931753e+04, 12.2651384] + - [7.0757376, 3.1763387e-03, -1.353576e-06, 2.5630912e-10, -1.7936044e-14, + -5.0211376e+04, -11.1875176] +- name: S2 + composition: {S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8585754, 5.1758355e-03, -6.5493434e-06, 3.3998643e-09, -4.0156766e-13, + 1.4412402e+04, 9.89127849] + - [3.9886069, 5.5775051e-04, -5.0189278e-08, -1.5470319e-11, 2.6661771e-15, + 1.4198015e+04, 4.49119159] +- name: S2CL + composition: {S: 2, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.97426932, 0.0190782904, -3.76265413e-05, 3.40374979e-08, -1.15684664e-11, + 7989.2298, 13.8424354] + - [6.62320418, 4.18284634e-04, -1.7565912e-07, 3.09718384e-11, -1.75155922e-15, + 7374.959, -2.98511892] +- name: S2CL2 + composition: {S: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.47905708, 0.0325370028, -6.6390462e-05, 6.21124845e-08, -2.17112325e-11, + -4022.25567, 12.2791824] + - [9.4684102, 1.12186352e-03, -6.9278428e-07, 1.38654463e-10, -9.29397839e-15, + -5050.19524, -15.2950441] +- name: S2F2,thiothiony + composition: {S: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.49372393, 0.0342575635, -5.94656831e-05, 4.87690344e-08, -1.53761684e-11, + -4.9810349e+04, 18.7375138] + - [8.94018671, 1.10450187e-03, -4.36227657e-07, 7.46298478e-11, -4.62043951e-15, + -5.12574746e+04, -16.6739137] +- name: S2O + composition: {S: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8414257, 0.01218841, -1.6000241e-05, 1.0309289e-08, -2.644912e-12, + -8060.3015, 12.9180736] + - [5.9037524, 1.2369975e-03, -5.457079e-07, 1.0659842e-10, -7.6688243e-15, + -8775.209, -2.26999836] +- name: S8 + composition: {S: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.19700496, 0.0915503597, -1.91263611e-04, 1.80177196e-07, -6.30393695e-11, + 8120.71691, 7.58043917] + - [20.7249521, 1.34686111e-03, -5.37225946e-07, 9.28122853e-11, -5.8195134e-15, + 5533.44324, -67.4805287] +- name: Si + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.7647615, -7.12070985e-03, 1.57318301e-05, -1.53824969e-08, 5.53194933e-12, + 5.32050782e+04, 0.302168772] + - [2.58061157, -2.06044654e-04, 1.93051677e-07, -4.56485107e-11, 3.36411716e-15, + 5.33829933e+04, 5.60657423] +- name: Si+ + composition: {Si: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [4.24419073, -7.51160863e-03, 1.33368333e-05, -1.09406149e-08, 3.41357223e-12, + 1.48408792e+05, -2.78917334] + - [2.64794579, -1.60109008e-04, 6.54024155e-08, -1.16224655e-11, 7.55961272e-16, + 1.48703413e+05, 4.73171848] +- name: SiBr + composition: {Si: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9719788, 4.7745279e-03, -1.1130684e-05, 1.0681202e-08, -3.6726383e-12, + 2.6986304e+04, 6.11195719] + - [4.6681692, -1.0169413e-04, 7.0838992e-08, -1.4334856e-11, 1.4076739e-15, + 2.6933459e+04, 3.22497259] +- name: SiBr2 + composition: {Si: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.6719729, 0.010292897, -1.8714019e-05, 1.56379e-08, -4.9456521e-12, + -8003.9163, 7.72665519] + - [6.722477, 3.8057929e-04, -2.0138589e-07, 4.4351172e-11, -2.9239651e-15, + -8359.298, -1.81955711] +- name: SiBr3 + composition: {Si: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.7729602, 0.018371787, -3.3019332e-05, 2.7367864e-08, -8.6038787e-12, + -2.6554554e+04, 5.18627029] + - [9.5854968, 4.7923846e-04, -2.1460595e-07, 4.2338269e-11, -3.0670794e-15, + -2.7244506e+04, -12.701308] +- name: SiBr4 + composition: {Si: 1, Br: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.6108937, 0.023239384, -4.1545746e-05, 3.4305241e-08, -1.0755076e-11, + -5.2968209e+04, -3.09903931] + - [12.456087, 6.2844384e-04, -2.8128951e-07, 5.5474414e-11, -4.0175959e-15, + -5.3850521e+04, -25.860909] +- name: SiC + composition: {Si: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.1924696, 0.0413427, -7.8274113e-05, 6.069412e-08, -1.6729207e-11, + 8.5953143e+04, 28.769243] + - [5.5799033, -1.3409344e-03, 7.5483047e-07, -1.6543778e-10, 1.2663345e-14, + 8.504612e+04, -5.65019631] +- name: SiC2 + composition: {Si: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8806333, 6.7947767e-03, -5.0277962e-06, 1.0573232e-09, 2.5513142e-13, + 7.2558249e+04, 4.55056719] + - [5.7011523, 2.122069e-03, -1.1457769e-06, 3.1038768e-10, -2.7763897e-14, + 7.2023391e+04, -4.97373211] +- name: SiC4H12 + composition: {Si: 1, C: 4, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.94618626, 0.0411429743, -2.93233742e-07, -2.29003694e-08, 1.09566773e-11, + -3.77310492e+04, 3.18631099] + - [11.5637018, 0.0328112064, -1.26370891e-05, 2.26868511e-09, -1.54269477e-13, + -4.01381366e+04, -33.6341195] +- name: SiCL + composition: {Si: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7396533, 3.1164716e-03, -5.2474383e-06, 4.2012543e-09, -1.2887222e-12, + 2.2638261e+04, 6.56734951] + - [4.3982894, 1.6740787e-04, -5.3606247e-08, 9.5731549e-12, -4.4530892e-16, + 2.2513145e+04, 3.44495821] +- name: SiCL2 + composition: {Si: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7109961, 0.013966352, -2.4711054e-05, 2.0259219e-08, -6.3193703e-12, + -2.1825949e+04, 9.4615818] + - [6.6307889, 4.3853279e-04, -1.9811351e-07, 3.7005873e-11, -2.0714394e-15, + -2.2360719e+04, -4.2748702] +- name: SiCL3 + composition: {Si: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2627027, 0.024050869, -4.2184882e-05, 3.437393e-08, -1.0674462e-11, + -4.8981205e+04, 8.40523855] + - [9.3594631, 7.3834838e-04, -3.2994049e-07, 6.4989973e-11, -4.7023241e-15, + -4.9930068e+04, -15.648011] +- name: SiCL4 + composition: {Si: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.104001, 0.024933114, -3.6703263e-05, 2.4448748e-08, -6.0370155e-12, + -8.2359273e+04, -0.976400498] + - [12.089655, 1.0190735e-03, -4.4167865e-07, 8.4481573e-11, -5.949158e-15, + -8.359025e+04, -29.9269336] +- name: SiF + composition: {Si: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2453535, 2.9702331e-03, -2.485799e-06, 5.6304836e-10, 1.4416034e-13, + -3494.4272, 7.88443469] + - [4.1227835, 4.6804891e-04, -1.8677675e-07, 3.5242093e-11, -2.3015046e-15, + -3725.8619, 3.38858669] +- name: SiF2 + composition: {Si: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.514824, 0.014504157, -2.0594779e-05, 1.4130176e-08, -3.8132326e-12, + -7.1942433e+04, 13.0046348] + - [6.0562104, 1.0721952e-03, -4.7129758e-07, 9.0174764e-11, -6.1370905e-15, + -7.2727083e+04, -4.35994757] +- name: SiF3 + composition: {Si: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.348022, 0.024665033, -3.510935e-05, 2.423269e-08, -6.5909416e-12, + -1.3206872e+05, 14.590183] + - [8.3488191, 1.8772369e-03, -8.3177125e-07, 1.6290718e-10, -1.1738533e-14, + -1.3339987e+05, -14.834389] +- name: SiF4 + composition: {Si: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1893068, 0.033702007, -4.6723179e-05, 3.1584638e-08, -8.4506114e-12, + -1.9603289e+05, 13.300471] + - [10.478473, 2.8586756e-03, -1.2646314e-06, 2.4746863e-10, -1.7824296e-14, + -1.979055e+05, -27.507478] +- name: SiH + composition: {Si: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3362954, -5.0512422e-03, 1.1423096e-05, -9.3890652e-09, 2.7718149e-12, + 4.4150714e+04, 0.188214679] + - [3.0453194, 1.5587526e-03, -6.2072677e-07, 1.151827e-10, -7.6289773e-15, + 4.4331126e+04, 6.04465545] +- name: SiH+ + composition: {Si: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7292588, -1.7881611e-03, 4.2469257e-06, -2.558013e-09, 4.063374e-13, + 1.3697071e+05, 1.58387314] + - [2.9828595, 1.5455222e-03, -5.9038555e-07, 1.05174e-10, -6.8220234e-15, + 1.3707954e+05, 5.04035014] +- name: SiHBr3 + composition: {Si: 1, H: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.337011, 0.02887299, -4.695412e-05, 3.7523038e-08, -1.1634919e-11, + -3.8663834e+04, 10.3216712] + - [10.274831, 2.8666104e-03, -1.2112581e-06, 2.3004916e-10, -1.6233504e-14, + -3.9846576e+04, -18.0340658] +- name: SiHCL3 + composition: {Si: 1, H: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6742042, 0.034380385, -5.4953856e-05, 4.3103332e-08, -1.3157012e-11, + -6.1601723e+04, 14.3335095] + - [9.9335635, 3.248122e-03, -1.3787171e-06, 2.6266073e-10, -1.8574886e-14, + -6.3070849e+04, -20.4720585] +- name: SiHF3 + composition: {Si: 1, H: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.90654816, 0.033265267, -4.3928825e-05, 2.9328367e-08, -7.8649188e-12, + -1.4584196e+05, 19.9732657] + - [8.7548828, 4.5527756e-03, -1.9477531e-06, 3.7300794e-10, -2.6473973e-14, + -1.4765658e+05, -18.8269773] +- name: SiHI3 + composition: {Si: 1, H: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.5211225, 0.024841054, -4.0833984e-05, 3.3068393e-08, -1.0373774e-11, + -1.1407189e+04, 7.78466951] + - [10.533604, 2.5888e-03, -1.0921903e-06, 2.0720687e-10, -1.4609854e-14, + -1.2397345e+04, -16.0950342] +- name: SiH2 + composition: {Si: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [5.3107853, -0.014469945, 5.1427146e-05, -5.4733474e-08, 1.9288286e-11, + 2.8213394e+04, -2.82241862] + - [5.8593855, 1.6382565e-03, -8.4396252e-07, 1.832333e-10, -1.4114365e-14, + 2.7165699e+04, -10.064631] +- name: SiH2Br2 + composition: {Si: 1, H: 2, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0007427, 0.030282631, -4.4687336e-05, 3.4411431e-08, -1.054872e-11, + -2.4507507e+04, 18.5667366] + - [8.1692601, 5.0285601e-03, -2.1097564e-06, 3.9872155e-10, -2.8035838e-14, + -2.5842475e+04, -11.3711914] +- name: SiH2CL2 + composition: {Si: 1, H: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0264938, 0.033013589, -4.7961062e-05, 3.6225676e-08, -1.0920447e-11, + -3.9963387e+04, 20.6288573] + - [7.9121404, 5.3127891e-03, -2.2336729e-06, 4.2274812e-10, -2.9755684e-14, + -4.1468503e+04, -12.8867627] +- name: SiH2F2 + composition: {Si: 1, H: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.19375998, 0.03007988, -3.5874136e-05, 2.2668558e-08, -5.9185925e-12, + -9.6230327e+04, 22.8607536] + - [7.0981857, 6.214649e-03, -2.6272352e-06, 4.9909085e-10, -3.5221641e-14, + -9.7918745e+04, -11.6725694] +- name: SiH2I2 + composition: {Si: 1, H: 2, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6562813, 0.028626176, -4.30037e-05, 3.3708031e-08, -1.0475547e-11, + -6325.2612, 17.2709251] + - [8.3573099, 4.8163586e-03, -2.0161445e-06, 3.8043699e-10, -2.6720584e-14, + -7541.7667, -10.2973549] +- name: SiH3 + composition: {Si: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.0506807, 3.3103283e-03, 1.1093997e-05, -1.448349e-08, 5.1880354e-12, + 2.4051424e+04, 7.29482068] + - [4.1270376, 6.1838866e-03, -2.6122096e-06, 4.9579695e-10, -3.496052e-14, + 2.3406801e+04, 0.151808423] +- name: SiH3Br + composition: {Si: 1, H: 3, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0060335, 0.025307876, -3.0396433e-05, 2.108215e-08, -6.2055398e-12, + -1.060536e+04, 19.4675446] + - [6.1350363, 7.1112914e-03, -2.9735075e-06, 5.6061857e-10, -3.9350847e-14, + -1.18799e+04, -6.17826569] +- name: SiH3CL + composition: {Si: 1, H: 3, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.58307985, 0.026161728, -3.0854073e-05, 2.0878395e-08, -6.0153678e-12, + -1.8161979e+04, 20.2365379] + - [5.9919718, 7.2718938e-03, -3.044159e-06, 5.743962e-10, -4.0340929e-14, + -1.951493e+04, -6.86764367] +- name: SiH3F + composition: {Si: 1, H: 3, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.37369726, 0.023371036, -2.1925973e-05, 1.1438668e-08, -2.6217598e-12, + -4.6268676e+04, 20.4541298] + - [5.5736119, 7.7410075e-03, -3.2502758e-06, 6.1454792e-10, -4.3223774e-14, + -4.7688486e+04, -6.21002292] +- name: SiH3I + composition: {Si: 1, H: 3, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.365932, 0.024592575, -2.9991795e-05, 2.1215143e-08, -6.3482971e-12, + -1525.8355, 18.6403979] + - [6.2686663, 6.9652305e-03, -2.910274e-06, 5.4841467e-10, -3.8480088e-14, + -2737.3527, -5.82845156] +- name: SiH4 + composition: {Si: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.5922639, 0.012841093, -1.9456278e-06, -4.3106372e-09, 1.987488e-12, + 3105.5942, 11.8336025] + - [4.2092038, 9.0822628e-03, -3.7905396e-06, 7.1369888e-10, -5.0046286e-14, + 2134.4627, -2.72768704] +- name: SiI + composition: {Si: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8044712, 0.012205306, -2.5876997e-05, 2.3170966e-08, -7.5798472e-12, + 3.6529488e+04, 11.8753077] + - [4.9749532, -4.0801921e-04, 1.9199674e-07, -3.8886553e-11, 3.8552422e-15, + 3.6261727e+04, 2.3016692] +- name: SiI2 + composition: {Si: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.32155105, 0.014427338, -3.10517647e-05, 2.98319286e-08, -1.05785473e-11, + 9412.18202, 10.8178567] + - [6.74311855, 3.61983156e-04, -1.95278644e-07, 4.35823201e-11, -2.89986792e-15, + 9069.75364, 0.0129097213] +- name: SiN + composition: {Si: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1051955, 1.4852449e-03, 1.856106e-06, -3.7734883e-09, 1.6835331e-12, + 4.3785709e+04, 7.88856052] + - [3.9858621, -8.7927056e-06, 5.4269539e-07, -1.7951017e-10, 1.6337069e-14, + 4.3524809e+04, 3.17468002] +- name: SiO + composition: {Si: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2528276, 4.1823126e-04, 3.7806202e-06, -5.1024483e-09, 1.9471317e-12, + -1.309034e+04, 6.66174329] + - [3.7478835, 8.1991943e-04, -3.2525396e-07, 5.7324962e-11, -3.5108944e-15, + -1.331743e+04, 3.66100339] +- name: SiO2 + composition: {Si: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2628058, 8.5016584e-03, -5.7388144e-06, 1.2896573e-11, 9.7544976e-13, + -3.8035971e+04, 6.66807529] + - [5.8620395, 1.7719784e-03, -7.5194194e-07, 1.4180584e-10, -9.8856417e-15, + -3.8767816e+04, -6.84718711] +- name: SiS + composition: {Si: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8430693, 5.1150281e-03, -6.3316073e-06, 3.4387326e-09, -6.2623385e-13, + 1.1718931e+04, 9.44619192] + - [4.1735772, 3.9282595e-04, -1.5005172e-07, 2.3242557e-11, -6.0568867e-16, + 1.1417753e+04, 2.86888232] +- name: Si2 + composition: {Si: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8155393, -1.9096542e-04, 5.9233416e-06, -5.7649603e-09, 1.4775004e-12, + 6.9784655e+04, 5.74071859] + - [5.0474139, 5.3990034e-04, -4.3078376e-07, 1.1355206e-10, -9.6262871e-15, + 6.9133185e+04, -1.91029481] +- name: Si2C + composition: {Si: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0438938, 7.3456957e-03, -6.6412549e-06, 2.4885047e-09, -1.8196555e-13, + 6.2935417e+04, 4.18441209] + - [6.2510988, 1.3224176e-03, -7.2805214e-07, 2.3269424e-10, -2.3285148e-14, + 6.2300999e+04, -7.28347851] +- name: Si2N + composition: {Si: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6686735, 0.01130184, -1.3637119e-05, 7.168805e-09, -1.237831e-12, + 4.6318083e+04, 7.12270964] + - [6.6709912, 9.1917882e-04, -3.951713e-07, 7.4397145e-11, -5.0284691e-15, + 4.5620154e+04, -7.79827766] +- name: Si3 + composition: {Si: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5979129, 0.010715274, -1.6100422e-05, 1.0969207e-08, -2.7832875e-12, + 7.4766324e+04, 3.45533009] + - 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7.3284365e-11, -5.9733325e-15, + -1.6208781e+04, 5.52525593] +- name: SrCL2 + composition: {Sr: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.8907141, 4.4942789e-03, -7.2989404e-06, 5.3588135e-09, -1.4730631e-12, + -5.8816404e+04, 3.42525071] + - [6.8964362, 1.1788718e-04, -5.185408e-08, 1.0048831e-11, -7.1584348e-16, + -5.9006904e+04, -1.35434839] +- name: SrF + composition: {Sr: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2713947, 4.6213354e-03, -6.900775e-06, 4.7233582e-09, -1.2046807e-12, + -3.655563e+04, 9.10702069] + - [4.2457164, 4.6633587e-04, -2.6925896e-07, 7.356008e-11, -5.721376e-15, + -3.6740299e+04, 4.46607869] +- name: SrF+ + composition: {Sr: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1093791, 5.0270035e-03, -7.2689338e-06, 4.7948501e-09, -1.1683847e-12, + 2.2607202e+04, 9.07411038] + - [5.6135518, -2.1810917e-03, 1.2215248e-06, -1.6332971e-10, 3.2584509e-15, + 2.188214e+04, -3.90142032] +- name: SrF2 + composition: {Sr: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8135516, 8.3821602e-03, -1.2999531e-05, 9.1354392e-09, -2.3989877e-12, + -9.3850543e+04, 5.66408021] + - [6.7547891, 2.7761964e-04, -1.2158878e-07, 2.347878e-11, -1.6675192e-15, + -9.4233632e+04, -3.64195389] +- name: SrI2 + composition: {Sr: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.0450407, 1.8841699e-03, -3.1175149e-06, 2.3299391e-09, -6.5232133e-13, + -3.5223013e+04, 0.257821783] + - [7.4603678, 4.5403476e-05, -2.0093274e-08, 3.9155506e-12, -2.803098e-16, + -3.5300333e+04, -1.70876927] +- name: SrO + composition: {Sr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7329997, 6.7399418e-03, -1.0800485e-05, 8.1767937e-09, -2.3619871e-12, + -2644.3574, 10.50129] + - [9.6403024, -0.01128515, 7.8842322e-06, -1.9035877e-09, 1.5146547e-13, + -4749.9487, -25.79817] +- name: SrOH + composition: {Sr: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5276494, 0.017364854, -3.1735723e-05, 2.6909646e-08, -8.5270099e-12, + -2.6012678e+04, 11.2603266] + - [5.357084, 1.7350735e-03, -6.8339647e-07, 1.4107068e-10, -1.0415039e-14, + -2.6389173e+04, -1.38738754] +- name: SrOH+ + composition: {Sr: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6101807, 0.017067677, -3.1275556e-05, 2.6570854e-08, -8.4301395e-12, + 3.7275229e+04, 10.2040867] + - [5.4951981, 1.4214066e-03, -4.3245019e-07, 6.2342429e-11, -3.4797484e-15, + 3.6874107e+04, -2.77068358] +- name: SrO2H2 + composition: {Sr: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.365885, 0.03370994, -6.2028171e-05, 5.2843269e-08, -1.6796046e-11, + -7.3709368e+04, 9.78559688] + - [9.0232674, 2.8049102e-03, -8.4791007e-07, 1.2132493e-10, -6.7154183e-15, + -7.4485035e+04, -15.602668] +- name: SrS + composition: {Sr: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4863318, 4.3841311e-03, -7.5067553e-06, 5.8192818e-09, -1.6353204e-12, + 1.1834854e+04, 8.35263069] + - [8.98347, -0.010995691, 8.6588417e-06, -2.2955482e-09, 1.9659683e-13, + 1.0301419e+04, -20.0762668] +- name: Ta + composition: {Ta: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8381631, -2.7878563e-03, 6.8973334e-06, -4.5571751e-09, 9.4125268e-13, + 9.3278793e+04, 6.66893679] + - [1.5109094, 2.7029501e-03, -1.0705594e-06, 2.0238853e-10, -1.3970173e-14, + 9.3517762e+04, 12.982706] +- name: TaO + composition: {Ta: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9340108, 3.0592038e-03, -1.9396364e-06, 1.628883e-10, 3.0152535e-13, + 2.2154472e+04, 11.454646] + - [3.4996603, 1.5112535e-03, -6.5384578e-07, 1.7784314e-10, -1.6919405e-14, + 2.1994151e+04, 8.52695899] +- name: TaO2 + composition: {Ta: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1803826, 9.4702805e-03, -8.7346868e-06, 2.4522689e-09, 3.3653421e-13, + -2.5451762e+04, 13.130353] + - [5.9701669, 1.1792128e-03, -5.6517413e-07, 1.3113787e-10, -1.0564437e-14, + -2.6169481e+04, -1.07399801] +- name: Ti + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.14448119, -6.80469009e-03, 1.18867765e-05, -9.75223462e-09, 3.09064423e-12, + 5.59438352e+04, -0.348187822] + - [3.03774314, -1.11117144e-03, 7.5857109e-07, -1.27073773e-10, 6.90819279e-15, + 5.61236728e+04, 4.73001888] +- name: Ti+ + composition: {Ti: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.79511128, 2.52231176e-03, -5.63121401e-06, 4.16371169e-09, -1.01443322e-12, + 1.35995999e+05, 5.6195158] + - [3.67371639, -1.48559525e-03, 7.82266735e-07, -1.43853227e-10, 8.95284394e-15, + 1.35855735e+05, 1.5315018] +- name: Ti- + composition: {Ti: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.58958633, -4.9144442e-03, 9.0648322e-06, -7.66228403e-09, 2.44724157e-12, + 5.43869787e+04, 2.76915648] + - [2.58526086, -9.08419479e-05, 3.64323275e-08, -6.31640098e-12, 3.97035041e-16, + 5.45643467e+04, 7.45711066] +- name: TiCL + composition: {Ti: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8543089, 7.9593345e-03, -9.8211162e-06, 5.2419981e-09, -9.7986177e-13, + 1.7441216e+04, 11.7302246] + - [5.296976, -1.6401692e-04, 1.5719761e-07, -3.8567089e-11, 3.0739663e-15, + 1.6857674e+04, -0.494472671] +- name: TiCL2 + composition: {Ti: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9723475, 0.011277335, -2.0581916e-05, 1.718665e-08, -5.404959e-12, + -3.0366285e+04, 2.55909638] + - [7.7624852, -9.3872425e-04, 8.0121518e-07, -1.904803e-10, 1.4961545e-14, + -3.0915805e+04, -10.7526011] +- name: TiCL3 + composition: {Ti: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8801557, 0.033558933, -5.995746e-05, 4.8863664e-08, -1.5090992e-11, + -6.6776023e+04, 13.9582088] + - [10.008103, 4.1936374e-04, -2.1504873e-07, 4.5337018e-11, -3.4546838e-15, + -6.806125e+04, -19.5106532] +- name: TiCL4 + composition: {Ti: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.9496757, 0.026049659, -4.6520302e-05, 3.8384834e-08, -1.2027915e-11, + -9.4677831e+04, -2.92575094] + - [12.38603, 7.0931316e-04, -3.1746078e-07, 6.2603958e-11, -4.5337038e-15, + -9.5669078e+04, -28.4715956] +- name: TiO + composition: {Ti: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1198881, 3.1202487e-03, -1.3297073e-06, -1.3338362e-09, 9.6315828e-13, + 5486.8719, 9.44261203] + - [4.1360176, 7.3926458e-04, -4.5444464e-07, 1.3043658e-10, -1.1522557e-14, + 5198.3483, 4.12237043] +- name: TiOCL + composition: {Ti: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4093856, 0.015170554, -2.4428483e-05, 1.8734521e-08, -5.5680684e-12, + -3.0887846e+04, 8.69442617] + - [6.8319924, 7.6359387e-04, -3.3953089e-07, 6.6667069e-11, -4.8132946e-15, + -3.1582311e+04, -7.75381613] +- name: TiOCL2 + composition: {Ti: 1, O: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.440814, 0.017705049, -2.9525241e-05, 2.3247328e-08, -7.0479777e-12, + -6.7806854e+04, 3.45077325] + - [9.3368655, 7.5969987e-04, -3.3827378e-07, 6.6483863e-11, -4.8033793e-15, + -6.8572645e+04, -15.1441772] +- name: TiO2 + composition: {Ti: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0142717, 0.010942101, -1.2878588e-05, 7.1189529e-09, -1.492751e-12, + -3.8020501e+04, 11.3643975] + - [5.8455061, 1.3938213e-03, -6.6403062e-07, 1.385738e-10, -9.8842184e-15, + -3.8700593e+04, -2.79599903] +- name: V + composition: {V: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5173693, -7.929066e-03, 1.3380839e-05, -8.8282901e-09, 1.8945307e-12, + 6.0901417e+04, -1.96971791] + - [2.9177852, 4.623689e-04, -4.973203e-07, 1.6775233e-10, -1.5202552e-14, + 6.1064273e+04, 5.10621469] +- name: VCL4 + composition: {V: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.1166462, 0.025423217, -4.5499017e-05, 3.7583886e-08, -1.1780344e-11, + -6.6123893e+04, -2.33095475] + - [12.718647, 1.6600176e-05, 1.4161498e-07, -3.4761833e-11, 2.2889763e-15, + -6.7187992e+04, -28.8480103] +- name: VN + composition: {V: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + 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4.04307213e-04, -1.44633107e-07, 2.47606374e-11, -1.54280202e-15, + 8.446142e+04, 4.15937906] +- name: ZrO + composition: {Zr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.12291576, -0.0131886153, 6.9292242e-05, -9.58719313e-08, 4.10306085e-11, + 9007.49212, 5.5694593] + - [7.29696029, -2.90119328e-03, 1.15957574e-06, -1.80299021e-10, 1.01758876e-14, + 7681.80377, -14.2192551] +- name: ZrO2 + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2103779, 0.011628976, -1.557536e-05, 1.0044243e-08, -2.543889e-12, + -3.5775612e+04, 11.7738677] + - [6.1418545, 9.7703695e-04, -4.3337182e-07, 8.4954589e-11, -6.1266648e-15, + -3.6446178e+04, -2.70978912] +- name: AL(cr) + composition: {Al: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 933.61] + data: + - [1.01040191, 0.0120769743, -2.62083556e-05, 2.64282413e-08, -9.01916513e-12, + -654.454196, -5.00471254] + - 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-1.8492205e+05, -52.371402] +- name: ALF3(L) + composition: {Al: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.7998686e+05, -80.049103] + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.7998686e+05, -80.049103] +- name: ALI3(s) + composition: {Al: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 464.14] + data: + - [8.52416, 0.011257799, 1.6443005e-07, 0.0, 0.0, -3.9476666e+04, -28.344595] + - [8.52416, 0.011257799, 1.6443005e-07, 0.0, 0.0, -3.9476666e+04, -28.344595] +- name: ALI3(L) + composition: {Al: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [464.14, 1000.0, 5000.0] + data: + - [14.593456, 0.0, 0.0, 0.0, 0.0, -3.9163332e+04, -56.248322] + - [14.593456, 0.0, 0.0, 0.0, 0.0, -3.9163332e+04, -56.248322] +- name: ALN(s) + composition: {Al: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-1.5450031, 0.027632249, -4.3539464e-05, 3.3092666e-08, -9.8010524e-12, + -3.8688614e+04, 4.6492822] + - [4.0841212, 3.1881496e-03, -1.9029765e-06, 5.2523411e-10, -5.5133066e-14, + -3.9781843e+04, -22.190145] +- name: AL2O3(a) + composition: {Al: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2327.0] + data: + - [-4.9138309, 0.079398443, -1.3237918e-04, 1.044675e-07, -3.156633e-11, + -2.0262622e+05, 15.478073] + - [11.833666, 3.7708878e-03, -1.7863191e-07, -5.6008807e-10, 1.4076825e-13, + -2.0571131e+05, -63.599835] +- name: AL2O3(L) + composition: {Al: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [23.148241, 0.0, 0.0, 0.0, 0.0, -2.114052e+05, -138.60205] + - [23.148241, 0.0, 0.0, 0.0, 0.0, -2.114052e+05, -138.60205] +- name: AL2SiO5(an) + composition: {Al: 2, Si: 1, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-9.2866342, 0.1347672, -2.3237e-04, 1.8760919e-07, -5.7381483e-11, + -3.1327664e+05, 32.715859] + - [17.351742, 8.7438135e-03, -3.7084718e-06, 1.0688283e-09, -1.176395e-13, + -3.1794151e+05, -91.738744] +- name: AL6Si2O13(s) + composition: {Al: 6, Si: 2, O: 13} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-11.034671, 0.26675643, -4.1524763e-04, 3.1376972e-07, -9.2497597e-11, + -8.256587e+05, 32.254791] + - [45.238364, 0.027661424, -1.4675512e-05, 3.8885848e-09, -3.6660482e-13, + -8.3686417e+05, -237.39565] +- name: B(b) + composition: {B: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2350.0] + data: + - [-1.15931693, 0.0113777145, -1.06985988e-05, 2.76106443e-09, 7.31746996e-13, + -71.333921, 4.36439895] + - [1.83494094, 1.79198702e-03, -7.97879498e-07, 2.02764512e-10, -1.92028345e-14, + -783.202899, -10.6433298] +- name: B(L) + composition: {B: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [3.81862551, 0.0, 0.0, 0.0, 0.0, 3360.99275, -20.7326473] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BN(s) + composition: {B: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.6928277, 0.0117984401, -3.39339835e-06, -7.14136993e-09, 4.77162137e-12, + -3.04539002e+04, 2.41361166] + - [2.6873993, 4.24674311e-03, -1.92817705e-06, 3.60170748e-10, -2.36706055e-14, + -3.14630126e+04, -15.4187735] +- name: B2O3(L) + composition: {B: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [31.433274, -0.21578039, 6.4057986e-04, -7.057242e-07, 2.650915e-10, + -1.5490139e+05, -128.0388] + - [15.600114, 0.0, 0.0, 0.0, 0.0, -1.5684455e+05, -83.126444] +- name: B3O3H3(cr) + composition: {B: 3, H: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2000.0] + data: + - [8.15951373, -7.0668335e-03, 9.24924694e-05, -1.02833905e-07, 3.50150571e-11, + -1.5456963e+05, -27.5254035] + - [-12.8470517, 0.0919581322, -8.10609436e-05, 3.2732284e-08, -5.01611948e-12, + -1.51109722e+05, 70.153615] 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-9.2936418e+04, -53.916673] +- name: BaCL2(a) + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1198.0] + data: + - [7.7202472, 6.9224178e-03, -1.0960927e-05, 9.6991621e-09, -2.6198443e-12, + -1.0579202e+05, -30.768305] + - [11.096404, -1.1135002e-03, -8.1801937e-07, -2.3651376e-10, 1.832684e-12, + -1.0693777e+05, -48.926746] +- name: BaCL2(b) + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1235.0, 1000.0] + data: + - [14.895592, 0.0, 0.0, 0.0, 0.0, -1.0994135e+05, -75.272702] + - [14.895592, 0.0, 0.0, 0.0, 0.0, -1.0994135e+05, -75.272702] +- name: BaCL2(L) + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [13.083967, 0.0, 0.0, 0.0, 0.0, -1.0578059e+05, -60.818647] + - [13.083967, 0.0, 0.0, 0.0, 0.0, -1.0578059e+05, -60.818647] +- name: BaF2(a) + composition: {Ba: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1480.0] 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-6.0249513e-07, 1.7400017e-10, -1.8594791e-14, + -6.7719687e+04, -23.848521] +- name: BaO(L) + composition: {Ba: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.3223737e+04, -36.818601] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.3223737e+04, -36.818601] +- name: BaO2H2(s) + composition: {Ba: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 681.15] + data: + - [-0.15429168, 0.075108738, -1.4915072e-04, 1.3462514e-07, -4.2715409e-11, + -1.1603552e+05, -3.1075078] + - [-0.15429168, 0.075108738, -1.4915072e-04, 1.3462514e-07, -4.2715409e-11, + -1.1603552e+05, -3.1075078] +- name: BaO2H2(L) + composition: {Ba: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [681.15, 1000.0, 5000.0] + data: + - [16.958833, 0.0, 0.0, 0.0, 0.0, -1.1797498e+05, -83.351611] + - [16.958833, 0.0, 0.0, 0.0, 0.0, -1.1797498e+05, -83.351611] +- name: BaS(s) + composition: {Ba: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [5.3658676, 1.2418284e-03, 3.980459e-06, -6.6215428e-09, 2.9678898e-12, + -5.743627e+04, -21.638102] + - [5.9096631, 1.1593561e-03, -1.927981e-07, 6.6609007e-11, -8.3280411e-15, + -5.7624538e+04, -24.710737] +- name: Be(a) + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 1543.0] + data: + - [-1.34774902, 0.0192340834, -3.54163423e-05, 3.08895143e-08, -1.00814744e-11, + -196.446005, 4.40835822] + - [0.806036468, 5.37325946e-03, -4.86241757e-06, 2.39834017e-09, -4.37186552e-13, + -410.525129, -4.79961716] +- name: Be(b) + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1563.0, 1000.0] + data: + - [3.60815009, 0.0, 0.0, 0.0, 0.0, -852.229192, -20.0291024] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Be(L) + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [3.54560882, 0.0, 0.0, 0.0, 0.0, 207.47558, -18.9534126] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BeAL2O4(s) + composition: {Be: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2146.0] + data: + - [-8.054738, 0.1135724, -1.8782728e-04, 1.4806857e-07, -4.4807278e-11, + -2.7798044e+05, 27.135719] + - [20.265559, -0.010466649, 2.3043954e-05, -1.5493683e-08, 3.602494e-12, + -2.8336301e+05, -107.47222] +- name: BeAL2O4(L) + composition: {Be: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [29.636291, 0.0, 0.0, 0.0, 0.0, -2.8056982e+05, -171.16954] + - [29.636291, 0.0, 0.0, 0.0, 0.0, -2.8056982e+05, -171.16954] +- name: BeBr2(s) + composition: {Be: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [5.8551058, 7.2991764e-03, 1.2678045e-06, -9.1781097e-09, 4.830677e-12, + -4.4840483e+04, -23.444886] + - [-2.2718329, 0.037185084, -4.3321639e-05, 2.3058006e-08, -4.5749641e-12, + -4.2971251e+04, 16.708869] +- name: BeCL2(s) + composition: {Be: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 688.0] + data: + - [3.0065745, 0.019539559, -4.8913605e-06, -2.9604158e-08, 2.3534861e-11, + -6.07221e+04, -12.579772] + - [3.0065745, 0.019539559, -4.8913605e-06, -2.9604158e-08, 2.3534861e-11, + -6.07221e+04, -12.579772] +- name: BeCL2(L) + composition: {Be: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [688.0, 1000.0, 5000.0] + data: + - [14.603719, 0.0, 0.0, 0.0, 0.0, -6.4498417e+04, -76.448784] + - [14.603719, 0.0, 0.0, 0.0, 0.0, -6.4498417e+04, -76.448784] +- name: BeF2(Lqz) + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 500.0] + data: + - [20.59377, -0.06639693, -1.2032398e-04, 8.9800555e-07, -9.6669264e-10, + -1.2693708e+05, -91.785113] + - [20.59377, -0.06639693, -1.2032398e-04, 8.9800555e-07, -9.6669264e-10, + -1.2693708e+05, -91.785113] +- name: BeF2(hqz) + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [500.0, 1000.0, 825.0] + data: + - [5.6965576, 4.0258358e-03, 0.0, 0.0, 0.0, -1.2528884e+05, -27.091389] + - [5.6965576, 4.0258358e-03, 0.0, 0.0, 0.0, -1.2528884e+05, -27.091389] +- name: BeF2(L) + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [825.0, 1000.0, 2000.0] + data: + - [7.7423361, -6.9680065e-04, 2.6743406e-06, 3.1262542e-09, -2.5456279e-12, + -1.254653e+05, -37.440304] + - [6.0489639, 4.3328498e-03, 1.8754403e-07, -3.6019482e-10, 9.1338822e-14, + -1.2511361e+05, -29.026248] +- name: BeI2(s) + composition: {Be: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 753.0] + data: + - [2.6772295, 0.026923092, -2.8895204e-05, 4.0076604e-09, 6.4051702e-12, + -2.4446968e+04, -7.5530919] + - [2.6772295, 0.026923092, -2.8895204e-05, 4.0076604e-09, 6.4051702e-12, + -2.4446968e+04, -7.5530919] +- name: BeI2(L) + composition: {Be: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [753.0, 1000.0, 5000.0] + data: + - [13.587196, 0.0, 0.0, 0.0, 0.0, -2.5993312e+04, -63.313573] + - [13.587196, 0.0, 0.0, 0.0, 0.0, -2.5993312e+04, -63.313573] +- name: BeO(a) + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2373.0] + data: + - [-3.06995225, 0.0322099414, -4.85141436e-05, 3.51263133e-08, -9.82600858e-12, + -7.3320234e+04, 11.4094979] + - [3.22375488, 4.89276244e-03, -3.05832591e-06, 9.91401433e-10, -1.23442571e-13, + -7.45140761e+04, -18.5239582] +- name: BeO(b) + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2821.22, 1000.0] + data: + - [12.3933471, -0.0103223075, 6.52733591e-06, -1.73093889e-09, 1.70986494e-13, + -7.8175961e+04, -70.5417631] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BeO(L) + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [9.56123164, 0.0, 0.0, 0.0, 0.0, -7.42016413e+04, -58.0635442] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BeO2H2(b) + composition: {Be: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [-7.0168325, 0.083005654, -1.4152029e-04, 1.1421665e-07, -3.5105535e-11, + -1.0950711e+05, 26.616061] + - [-7.0168325, 0.083005654, -1.4152029e-04, 1.1421665e-07, -3.5105535e-11, + -1.0950711e+05, 26.616061] +- name: BeS(s) + composition: {Be: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.8730005, 0.038078704, -6.2506705e-05, 4.8904278e-08, -1.4638581e-11, + -2.8555182e+04, 11.842922] + - [3.4787036, 6.5106233e-03, -4.1314045e-06, 1.244993e-09, -1.3821947e-13, + -2.956653e+04, -17.391326] +- name: Be2C(s) + composition: {Be: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2400.0] + data: + - [4.437417, 2.5694538e-03, 0.0, 0.0, 0.0, -1.5507324e+04, -24.086121] + - [4.437417, 2.5694538e-03, 0.0, 0.0, 0.0, -1.5507324e+04, -24.086121] +- name: Be2C(L) + composition: {Be: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.070897, 0.0, 0.0, 0.0, 0.0, -1.4969641e+04, -65.775116] + - [11.070897, 0.0, 0.0, 0.0, 0.0, -1.4969641e+04, -65.775116] +- name: Br2(cr) + composition: {Br: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 265.9] + data: + - [9.12545994, -0.0826160881, 6.99861517e-04, -2.40843064e-06, 3.21106016e-09, + -3304.0882, -30.1727996] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Br2(L) + composition: {Br: 2} + thermo: + model: NASA7 + temperature-ranges: [265.9, 1000.0, 332.5] + data: + - [10.4252937, 0.111181227, -1.06856988e-03, 3.25976572e-06, -3.27490398e-09, + -3506.20403, -49.0757083] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: C(gr) + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [-0.310872072, 4.40353686e-03, 1.90394118e-06, -6.38546966e-09, 2.98964248e-12, + -108.650794, 1.11382953] + - [1.45571829, 1.71702216e-03, -6.97562786e-07, 1.35277032e-10, -9.67590652e-15, + -695.138814, -8.52583033] +- name: C6H6(L) + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [278.68, 1000.0, 500.0] + data: + - [63.6690229, -0.600534398, 2.6679281e-03, -5.06308828e-06, 3.63955562e-09, + -1670.85472, -243.891797] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: C7H8(L) + composition: {C: 7, H: 8} + thermo: + model: NASA7 + temperature-ranges: [178.15, 1000.0, 500.0] + data: + - [29.3676022, -0.194722686, 9.74773096e-04, -1.91472689e-06, 1.48097019e-09, + -4163.18442, -112.019966] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: C8H18(L),n-octa + composition: {C: 8, H: 18} + thermo: + model: NASA7 + temperature-ranges: [220.0, 1000.0, 300.0] + data: + - [71.413393, -0.5020795, 1.834199e-03, -2.0450165e-06, 0.0, -4.1243725e+04, + -277.2224] + - [71.413393, -0.5020795, 1.834199e-03, -2.0450165e-06, 0.0, -4.1243725e+04, + -277.2224] +- name: Jet-A(L) + composition: {C: 12, H: 23} + thermo: + model: NASA7 + temperature-ranges: [220.0, 1000.0, 550.0] + data: + - [19.049613, -0.016918532, 6.3022035e-04, -1.3336577e-06, 9.4335638e-10, + -4.4803964e+04, -67.6902] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ca(a) + composition: {Ca: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 716.0] + data: + - [3.03325649, -1.41800064e-03, 7.24487574e-06, -6.68790594e-09, 2.49903889e-12, + -893.310508, -12.0114288] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ca(b) + composition: {Ca: 1} + thermo: + model: NASA7 + temperature-ranges: [716.0, 1000.0, 1115.0] + data: + - [5.70111768, -5.8105649e-03, 4.02212518e-06, 0.0, 0.0, -1516.76361, + -26.0758134] + - [5.70111768, -5.8105649e-03, 4.02212518e-06, 0.0, 0.0, -1516.76361, + -26.0758134] +- name: Ca(L) + composition: {Ca: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.57032345, 0.0, 0.0, 0.0, 0.0, -982.243308, -21.1988643] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CaBr2(s) + composition: {Ca: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1015.0] + data: + - [5.2693394, 0.023697805, -4.9799909e-05, 4.6707224e-08, -1.5216097e-11, + -8.4447367e+04, -19.659445] + - [6.6299707, 4.028391e-03, 0.0, 0.0, 0.0, -8.3939674e+04, -22.523843] +- name: CaBr2(L) + composition: {Ca: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [13.587196, 0.0, 0.0, 0.0, 0.0, -8.5428738e+04, -63.151659] + - [13.587196, 0.0, 0.0, 0.0, 0.0, -8.5428738e+04, -63.151659] +- name: CaCO3(caL) + composition: {Ca: 1, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 1200.0] + data: + - [-1.76968953, 0.0618884685, -8.82380139e-05, 4.61909015e-08, -2.9872974e-12, + -1.46691812e+05, 6.32412532] + - [14.4388162, -1.39777807e-03, 2.04333103e-06, 0.0, 0.0, -1.5040071e+05, + -72.8445489] +- name: CaCL2(s) + composition: {Ca: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1045.0] + data: + - [6.3554675, 0.01378431, -2.4421403e-05, 1.955128e-08, -4.9534169e-12, + -9.8041783e+04, -26.814146] + - [8.7332408, 2.3955141e-04, 9.4467377e-07, 4.5851863e-10, -5.9749529e-14, + -9.830808e+04, -37.236667] +- name: CaCL2(L) + composition: {Ca: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.332141, 0.0, 0.0, 0.0, 0.0, -9.8023952e+04, -58.047468] + - [12.332141, 0.0, 0.0, 0.0, 0.0, -9.8023952e+04, -58.047468] +- name: CaF2(a) + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1424.0] + data: + - [-0.391537176, 0.0574664742, -1.30834259e-04, 1.32738284e-07, -4.81641634e-11, + -1.48963614e+05, -1.91796873] + - [1.03439908, 0.0218402489, -2.04796113e-05, 1.03381996e-08, -1.91843768e-12, + -1.48010445e+05, -2.08048925] +- name: CaF2(b) + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1691.0, 1000.0] + data: + - [14.2866105, -1.10249437e-03, 1.41775401e-06, -2.81232082e-10, 0.0, + -1.5545332e+05, -79.186636] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CaF2(L) + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [12.016814, 0.0, 0.0, 0.0, 0.0, -1.47908292e+05, -60.4927984] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CaO(s) + composition: {Ca: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3200.0] + data: + - [1.6937688, 0.018149663, -2.8372609e-05, 2.0513539e-08, -5.5175768e-12, + -7.7482769e+04, -9.3710081] + - [5.6557517, 1.0165439e-03, -2.5576899e-07, 5.4514395e-11, -4.257995e-15, + -7.8238381e+04, -28.223372] +- name: CaO(L) + composition: {Ca: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -7.1179292e+04, -38.083948] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -7.1179292e+04, -38.083948] +- name: CaO2H2(s) + composition: {Ca: 1, O: 2, H: 2} 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[200.0, 1000.0, 311.5] + data: + - [7.84826024, -0.11627602, 8.12369251e-04, -2.30807086e-06, 2.35328142e-09, + -898.013946, -27.5733139] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Cr(L) + composition: {Cr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.73028477, 0.0, 0.0, 0.0, 0.0, 575.359221, -24.5318309] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CrN(s) + composition: {Cr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2500.0] + data: + - [9.7152904, -0.023775372, 5.2561015e-05, -4.8390747e-08, 1.6270757e-11, + -1.6323422e+04, -45.73005] + - [5.6944539, 5.301169e-04, 2.2705829e-07, -8.1483254e-11, 1.0803796e-14, + -1.5836002e+04, -28.131704] +- name: Cr2N(s) + composition: {Cr: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2500.0] + data: + - [2.0303388, 0.034006441, -6.1524946e-05, 5.3142548e-08, -1.6769521e-11, + -1.6768313e+04, -11.600698] + - [8.0984185, 1.8533611e-03, 1.4227306e-06, -5.589639e-10, 6.930711e-14, + -1.7684801e+04, -39.147472] +- name: Cr2O3(s) + composition: {Cr: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2603.0] + data: + - [29.332773, -0.10207385, 2.3601103e-04, -2.2578019e-07, 7.7799289e-11, + -1.4240406e+05, -135.74281] + - [14.012235, 1.3823978e-03, -2.3779226e-07, 1.6995085e-10, -3.7705857e-14, + -1.4098217e+05, -71.101569] +- name: Cr2O3(L) + composition: {Cr: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.3369498e+05, -99.96147] + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.3369498e+05, -99.96147] +- name: Cs(cr) + composition: {Cs: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1000.0, 301.59] + data: + - [3.31157194, -9.67974793e-03, 1.19926576e-04, -5.20608084e-07, 8.33415927e-10, + -980.844435, -8.10866871] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Cs(L) + composition: {Cs: 1} + thermo: + model: NASA7 + temperature-ranges: [301.59, 1000.0, 2000.0] + data: + - [3.2035813, 6.53560206e-03, -1.88609302e-05, 1.8826249e-08, -6.10371782e-12, + -861.341855, -8.43100388] + - [5.11512955, -3.83970291e-03, 2.01555257e-06, 3.64202599e-10, -5.43974501e-14, + -1138.41767, -17.0567624] +- name: CsCL(a) + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 743.0] + data: + - [5.54534, 2.3805834e-03, 8.357033e-07, -9.957164e-10, 3.8054803e-13, + -5.5026535e+04, -20.16426] + - [5.54534, 2.3805834e-03, 8.357033e-07, -9.957164e-10, 3.8054803e-13, + -5.5026535e+04, -20.16426] +- name: CsCL(b) + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [743.0, 1000.0, 918.0] + data: + - [8.1610737, -1.7623568e-03, -2.2508516e-07, 3.9307317e-09, -2.3452341e-12, + -5.5480431e+04, -33.941396] + - [8.1610737, -1.7623568e-03, -2.2508516e-07, 3.9307317e-09, -2.3452341e-12, + -5.5480431e+04, -33.941396] +- name: CsCL(L) + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [918.0, 1000.0, 5000.0] + data: + - [9.3097452, 0.0, 0.0, 0.0, 0.0, -5.5031161e+04, -40.810133] + - [9.3097452, 0.0, 0.0, 0.0, 0.0, -5.5031161e+04, -40.810133] +- name: CsF(s) + composition: {Cs: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 976.0] + data: + - [5.6489993, 1.8711398e-03, 6.6242382e-07, -6.3084871e-10, 1.8692339e-13, + -6.8485102e+04, -22.149959] + - [5.6489993, 1.8711398e-03, 6.6242382e-07, -6.3084871e-10, 1.8692339e-13, + -6.8485102e+04, -22.149959] +- name: CsF(L) + composition: {Cs: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [976.0, 1000.0, 5000.0] + data: + - [8.9071617, 0.0, 0.0, 0.0, 0.0, -6.8066817e+04, -39.912774] + - [8.9071617, 0.0, 0.0, 0.0, 0.0, -6.8066817e+04, -39.912774] +- name: CsOH(a) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 410.0] + data: + - [5.88946051, 6.13189982e-03, 8.60763952e-06, -1.20614689e-08, 0.0, + -5.22010341e+04, -23.7840127] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CsOH(b) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [410.0, 1000.0, 493.0] + data: + - [4.92104624, 0.0100655116, 0.0, 0.0, 0.0, -5.18660681e+04, -18.7438113] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CsOH(c) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [493.0, 1000.0, 588.0] + data: + - [10.0644544, 0.0, 0.0, 0.0, 0.0, -5.2448865e+04, -44.1931478] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CsOH(L) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [588.0, 1000.0, 6000.0] + data: + - [9.812843, 0.0, 0.0, 0.0, 0.0, -5.17524722e+04, -41.6559605] + - [9.812843, 0.0, 0.0, 0.0, 0.0, -5.17524722e+04, -41.6559605] +- name: Cs2SO4(II) + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 940.0] + data: + - [-2.9789307, 0.12650884, -2.9553206e-04, 3.3207308e-07, -1.3104991e-10, + -1.7623352e+05, 15.185747] + - [-2.9789307, 0.12650884, -2.9553206e-04, 3.3207308e-07, -1.3104991e-10, + -1.7623352e+05, 15.185747] +- name: Cs2SO4(I) + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [940.0, 1000.0, 1278.0] + data: + - [4.7349836, 0.0186196, 0.0, 0.0, 0.0, -1.7154139e+05, 0.13737046] + - [-0.027232722, 0.031354036, -1.1300531e-05, 3.3283108e-09, 0.0, -1.7021163e+05, + 24.839988] +- name: Cs2SO4(L) + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [24.859198, 0.0, 0.0, 0.0, 0.0, -1.7776198e+05, -116.65744] + - [24.859198, 0.0, 0.0, 0.0, 0.0, -1.7776198e+05, -116.65744] +- name: Cu(cr) + composition: {Cu: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1358.0] + data: + - [1.76672074, 7.34699432e-03, -1.5471296e-05, 1.50539591e-08, -5.24861335e-12, + -743.882087, -7.70454044] + - [3.4200891, -1.61201394e-03, 3.05145917e-06, -2.11162788e-09, 6.99858397e-13, + -990.295636, -15.1932294] +- name: Cu(L) + composition: {Cu: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [3.94491076, 0.0, 0.0, 0.0, 0.0, -210.634669, -18.3585676] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CuF(s) + composition: {Cu: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [4.4421288, 7.9669076e-03, -7.2807311e-06, 2.7637773e-09, -2.7318842e-13, + -3.5336168e+04, -19.58517] + - [5.3215506, 4.8549832e-03, -3.5440048e-06, 1.1109023e-09, -1.2453716e-13, + -3.5521715e+04, -23.902643] +- name: CuF2(s) + composition: {Cu: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1109.0] + data: + - [4.3873676, 0.014397109, -8.6213497e-06, -1.9830446e-09, 2.689674e-12, + -6.6685585e+04, -19.580561] + - [2.3557676, 0.014913508, -6.3995193e-06, 0.0, 0.0, -6.5610622e+04, + -7.1626757] +- name: CuF2(L) + composition: {Cu: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.077507, 0.0, 0.0, 0.0, 0.0, -6.3487998e+04, -56.73037] + - [12.077507, 0.0, 0.0, 0.0, 0.0, -6.3487998e+04, -56.73037] +- name: CuO(s) + composition: {Cu: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [0.88403866, 0.024158852, -4.3894142e-05, 3.7586181e-08, -1.2088275e-11, + -1.9788382e+04, -5.472388] + - [5.0258124, 2.5424077e-03, -1.3768294e-06, 5.3492831e-10, -7.9664281e-14, + -2.0433281e+04, -24.376695] +- name: CuO2H2(s) + composition: {Cu: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [10.451185, 1.3458205e-03, 8.6602339e-06, -6.8092349e-09, 7.4435859e-13, + -5.7406865e+04, -47.238803] + - [8.6730787, 0.010385762, -4.6994841e-06, -5.0292513e-10, 5.359316e-13, + -5.7230382e+04, -39.366161] +- name: CuSO4(s) + composition: {Cu: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [3.3019166, 0.037012321, -2.8990804e-05, 4.5314045e-09, 2.6388445e-12, + -9.4993621e+04, -15.465878] + - [11.314536, 0.014050352, -1.0063568e-05, 3.7204221e-09, -5.2805914e-13, + -9.6998208e+04, -56.25469] +- name: Cu2O(s) + composition: {Cu: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1516.72] + data: + - [3.3832466, 0.022954176, -3.9542304e-05, 3.4020401e-08, -1.1043809e-11, + -2.2273157e+04, -13.530713] + - [14.755641, -0.015876657, 1.4971193e-05, -4.4840264e-09, 4.0556005e-13, + -2.5065068e+04, -70.541877] +- name: Cu2O(L) + composition: {Cu: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.01712, 0.0, 0.0, 0.0, 0.0, -1.9252387e+04, -56.886866] + - [12.01712, 0.0, 0.0, 0.0, 0.0, -1.9252387e+04, -56.886866] +- name: Cu2O5S(s) + composition: {Cu: 2, O: 5, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [2.5257178, 0.072205958, -9.7855665e-05, 6.5432499e-08, -1.6744453e-11, + -1.1478646e+05, -13.196112] + - [16.011634, 0.019424668, -1.8448251e-05, 1.1187204e-08, -2.6111983e-12, + -1.176162e+05, -78.727489] +- name: Fe(a) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1042.0] + data: + - [2.41337476, -1.57780744e-03, 2.14701339e-05, -3.80171438e-08, 2.20426984e-11, + -774.380998, -10.6560296] + - [4690.80173, -9.90659991, 2.69427446e-03, 5.54445321e-06, -3.01659823e-09, + -1.41547586e+06, -2.49294387e+04] +- name: Fe(c) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1665.0, 1000.0] + data: + - [61.010999, -0.160945061, 1.68369493e-04, -7.74563702e-08, 1.3309129e-11, + -1.65335454e+04, -313.710668] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Fe(d) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1809.0, 1000.0] + data: + - [-435.904698, 0.768489448, -4.46898892e-04, 8.67070913e-08, 0.0, 1.87925534e+05, + 2450.57619] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Fe(L) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.53538332, 0.0, 0.0, 0.0, 0.0, -1274.28941, -29.4772271] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: FeC5O5(L) + composition: {Fe: 1, C: 5, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [28.11845, 0.0, 0.0, 0.0, 0.0, -1.0052483e+05, -119.66541] + - [28.11845, 0.0, 0.0, 0.0, 0.0, -1.0052483e+05, -119.66541] +- name: FeCL2(s) + composition: {Fe: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 950.0] + data: + - [7.1122271, 0.011086953, -1.7072742e-05, 1.3515817e-08, -4.1365036e-12, + -4.3600985e+04, -28.994055] + - [7.1122271, 0.011086953, -1.7072742e-05, 1.3515817e-08, -4.1365036e-12, + -4.3600985e+04, -28.994055] +- name: FeCL2(L) + composition: {Fe: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [950.0, 1000.0, 5000.0] + data: + - [12.288863, 0.0, 0.0, 0.0, 0.0, -4.1109821e+04, -53.193057] + - [12.288863, 0.0, 0.0, 0.0, 0.0, -4.1109821e+04, -53.193057] +- name: FeCL3(s) + composition: {Fe: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 577.0] + data: + - [-7.39556855, 0.202608434, -8.44505923e-04, 1.59286602e-06, -1.07989321e-09, + -5.00144664e+04, 24.4450935] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: FeCL3(L) + composition: {Fe: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [577.0, 1000.0, 6000.0] + data: + - [16.103127, 0.0, 0.0, 0.0, 0.0, -4.84135278e+04, -67.575899] + - [16.103127, 0.0, 0.0, 0.0, 0.0, -4.84135278e+04, -67.575899] +- name: FeO(s) + composition: {Fe: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1650.0] + data: + - [5.3195475, 2.2096591e-03, 1.0721775e-06, -2.7929729e-09, 1.3320733e-12, + -3.4407165e+04, -23.686034] + - [5.8316489, 1.4275156e-03, -9.3208143e-08, -6.5997763e-12, -2.2512143e-14, + -3.4566902e+04, -26.44699] +- 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model: NASA7 + temperature-ranges: [300.0, 1000.0, 411.0] + data: + - [18.977627, -0.10954282, 2.2186016e-04, 0.0, 0.0, -1.4995242e+04, + -78.125435] + - [18.977627, -0.10954282, 2.2186016e-04, 0.0, 0.0, -1.4995242e+04, + -78.125435] +- name: FeS(b) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [411.0, 1000.0, 598.0] + data: + - [8.7028505, 0.0, 0.0, 0.0, 0.0, -1.4689738e+04, -42.082102] + - [8.7028505, 0.0, 0.0, 0.0, 0.0, -1.4689738e+04, -42.082102] +- name: FeS(c) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [598.0, 1000.0, 1463.0] + data: + - [9.3724176, 9.4162059e-04, -1.5829864e-05, 1.8380881e-08, -5.7707067e-12, + -1.4581685e+04, -45.141516] + - [-2.6830483, 0.036765104, -5.2182274e-05, 3.160717e-08, -6.4126041e-12, + -1.1498684e+04, 16.239124] +- name: FeS(L) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5232806, 0.0, 0.0, 0.0, 0.0, -1.0164237e+04, -31.97093] + - [7.5232806, 0.0, 0.0, 0.0, 0.0, -1.0164237e+04, -31.97093] +- name: FeSO4(s) + composition: {Fe: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [3.5057684, 0.037029701, -2.9033531e-05, 4.5778589e-09, 2.6202087e-12, + -1.141625e+05, -15.223241] + - [11.608929, 0.013804697, -9.812638e-06, 3.6087811e-09, -5.0976279e-13, + -1.1619186e+05, -56.477817] +- name: FeS2(s) + composition: {Fe: 1, S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1400.0] + data: + - [0.40345663, 0.042674684, -8.4030626e-05, 7.6301441e-08, -2.5432316e-11, + -2.2045927e+04, -5.5456393] + - [-88.51532, 0.32748931, -4.1057439e-04, 2.2928146e-07, -4.7764415e-11, + -465.12476, 441.73045] +- name: Fe2O3(s) + composition: {Fe: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2500.0] + data: + - [-7.7037843, 0.13647471, -3.2905655e-04, 3.8150478e-07, -1.6310285e-10, + -1.0080076e+05, 25.292085] + - [40.49753, 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-888.170502, -8.17243018] +- name: HgBr2(s) + composition: {Hg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 514.0] + data: + - [8.2829714, 1.6302364e-03, 3.4229879e-06, 7.0961992e-10, -4.3353862e-12, + -2.2952438e+04, -27.345276] + - [8.2829714, 1.6302364e-03, 3.4229879e-06, 7.0961992e-10, -4.3353862e-12, + -2.2952438e+04, -27.345276] +- name: HgBr2(L) + composition: {Hg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [514.0, 1000.0, 5000.0] + data: + - [12.278799, 0.0, 0.0, 0.0, 0.0, -2.2500898e+04, -46.851212] + - [12.278799, 0.0, 0.0, 0.0, 0.0, -2.2500898e+04, -46.851212] +- name: HgO(s) + composition: {Hg: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [3.4170866, 7.116057e-03, -1.4896996e-06, -4.4913548e-09, 2.5937924e-12, + -1.223327e+04, -13.037185] + - [3.4170866, 7.116057e-03, -1.4896996e-06, -4.4913548e-09, 2.5937924e-12, + -1.223327e+04, -13.037185] +- name: I2(cr) + composition: {I: 2} + 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3.41244868e-11, -4.48782184e-15, + -1014.67797, -17.1767347] +- name: KCN(s) + composition: {K: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 895.0] + data: + - [8.1799728, -1.4010782e-03, 3.4237725e-06, -3.4961738e-09, 1.305278e-12, + -1.6048201e+04, -30.944525] + - [8.1799728, -1.4010782e-03, 3.4237725e-06, -3.4961738e-09, 1.305278e-12, + -1.6048201e+04, -30.944525] +- name: KCN(L) + composition: {K: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [895.0, 1000.0, 5000.0] + data: + - [9.0581305, 0.0, 0.0, 0.0, 0.0, -1.5226717e+04, -35.454083] + - [9.0581305, 0.0, 0.0, 0.0, 0.0, -1.5226717e+04, -35.454083] +- name: KCL(s) + composition: {K: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1044.0] + data: + - [5.3934311, 2.6535242e-03, 9.6075655e-07, -5.0251843e-09, 4.0721228e-12, + -5.4248389e+04, -21.596814] + - [3.9157169, -2.0927271e-03, 4.7310182e-06, 7.0152537e-09, -5.5146098e-12, + -5.2747066e+04, -10.1448] +- 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4.3904412e-05, -6.6867599e-07, 8.0454163e-10, + -1.1258259e+05, 41.0828] + - [-9.1298498, 0.086618889, 4.3904412e-05, -6.6867599e-07, 8.0454163e-10, + -1.1258259e+05, 41.0828] +- name: KHF2(b) + composition: {K: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [469.85, 1000.0, 511.95] + data: + - [12.057378, 0.0, 0.0, 0.0, 0.0, -1.1457126e+05, -54.17014] + - [12.057378, 0.0, 0.0, 0.0, 0.0, -1.1457126e+05, -54.17014] +- name: KHF2(L) + composition: {K: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [511.95, 1000.0, 6000.0] + data: + - [12.580737, 0.0, 0.0, 0.0, 0.0, -1.1404309e+05, -55.879915] + - [12.580737, 0.0, 0.0, 0.0, 0.0, -1.1404309e+05, -55.879915] +- name: KOH(a) + composition: {K: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 516.0] + data: + - [6.4400977, 1.1310168e-03, 1.5073272e-05, -1.4906119e-08, 1.0556325e-11, + -5.3161898e+04, -28.098853] + - [6.4400977, 1.1310168e-03, 1.5073272e-05, -1.4906119e-08, 1.0556325e-11, + -5.3161898e+04, -28.098853] +- name: KOH(b) + composition: {K: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [516.0, 1000.0, 679.0] + data: + - [9.460714, 0.0, 0.0, 0.0, 0.0, -5.3291648e+04, -43.369326] + - [9.460714, 0.0, 0.0, 0.0, 0.0, -5.3291648e+04, -43.369326] +- name: KOH(L) + composition: {K: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [679.0, 1000.0, 5000.0] + data: + - [9.9956469, 0.0, 0.0, 0.0, 0.0, -5.2620731e+04, -45.334392] + - [9.9956469, 0.0, 0.0, 0.0, 0.0, -5.2620731e+04, -45.334392] +- name: KO2(s) + composition: {K: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [3.8775487, 0.030157031, -5.1182251e-05, 4.1633872e-08, -1.3072956e-11, + -3.6340727e+04, -14.419032] + - [-10.494545, 0.068858988, -8.1402307e-05, 4.2947692e-08, -8.4965832e-12, + -3.2489989e+04, 59.685913] +- name: K2CO3(s) + composition: {K: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1174.0] + data: + - [8.4398632, 0.018836256, -4.6827483e-07, -1.051961e-08, 6.4318412e-12, + -1.4166744e+05, -34.894424] + - [22.824341, -0.013580993, 8.740989e-06, 1.1494425e-08, -6.7588149e-12, + -1.4577844e+05, -110.48665] +- name: K2CO3(L) + composition: {K: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [25.161469, 0.0, 0.0, 0.0, 0.0, -1.4740138e+05, -131.1073] + - [25.161469, 0.0, 0.0, 0.0, 0.0, -1.4740138e+05, -131.1073] +- name: K2O(s) + composition: {K: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2000.0] + data: + - [0.443039872, 0.0620637705, -1.36231073e-04, 1.36376972e-07, -4.9016386e-11, + -4.56125862e+04, -4.7590347] + - [7.1870264, 9.11492365e-03, -4.1806688e-06, 1.79898267e-09, -2.83941251e-13, + -4.60009426e+04, -31.7449802] +- name: K2O2(s) + composition: {K: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2000.0] + data: + - [8.82674208, 0.0132621264, -1.11439578e-05, 1.09588563e-08, -4.24101605e-12, + -6.27735254e+04, -40.2514321] + - [10.4816299, 6.90861807e-03, 4.86567038e-07, -2.54902723e-10, 4.08386186e-14, + -6.31814318e+04, -48.4772902] +- name: K2S(1) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1050.0] + data: + - [31.364431, -0.18810663, 5.6005727e-04, -6.9703555e-07, 3.1249094e-10, + -4.9997406e+04, -128.10455] + - [-74.849337, 0.093619796, 0.0, 0.0, 0.0, -9721.7939, 449.67393] +- name: K2S(2) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1100.0, 1000.0] + data: + - [156.42816, -0.12664444, 0.0, 0.0, 0.0, -1.3114419e+05, -927.94275] + - [156.42816, -0.12664444, 0.0, 0.0, 0.0, -1.3114419e+05, -927.94275] +- name: K2S(3) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1221.0, 1000.0] + data: + - [17.119867, 0.0, 0.0, 0.0, 0.0, -5.4524953e+04, -91.666511] + - [17.119867, 0.0, 0.0, 0.0, 0.0, -5.4524953e+04, -91.666511] +- name: K2S(L) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.142927, 0.0, 0.0, 0.0, 0.0, -4.6520349e+04, -54.716043] + - [12.142927, 0.0, 0.0, 0.0, 0.0, -4.6520349e+04, -54.716043] +- name: K2SO4(a) + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 857.0] + data: + - [1.7026526, 0.084709714, -1.7632573e-04, 1.9282803e-07, -7.647089e-11, + -1.7598087e+05, -7.5631951] + - [1.7026526, 0.084709714, -1.7632573e-04, 1.9282803e-07, -7.647089e-11, + -1.7598087e+05, -7.5631951] +- name: K2SO4(b) + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [857.0, 1000.0, 1342.0] + data: + - [13.807177, 9.673059e-03, 4.5658551e-08, 0.0, 0.0, -1.7585326e+05, + -58.441296] + - [-290.19866, 1.0569631, -1.3475299e-03, 7.6766576e-07, -1.633744e-10, + -1.0554214e+05, 1453.0094] +- name: K2SO4(L) + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 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-1.4381831e+05, 18.576733] + - [8.5440894, 6.4886791e-03, -4.0863969e-06, 1.5471466e-09, -2.2495038e-13, + -1.459815e+05, -44.590618] +- name: LiALO2(L) + composition: {Li: 1, Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.4165839e+05, -80.993767] + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.4165839e+05, -80.993767] +- name: LiCL(s) + composition: {Li: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 883.0] + data: + - [4.1095245, 8.1981003e-03, -1.1541874e-05, 1.0585386e-08, -3.6457022e-12, + -5.0608266e+04, -18.298894] + - [4.1095245, 8.1981003e-03, -1.1541874e-05, 1.0585386e-08, -3.6457022e-12, + -5.0608266e+04, -18.298894] +- name: LiCL(L) + composition: {Li: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [883.0, 1000.0, 2000.0] + data: + - [10.383028, -4.7179699e-03, -1.6138317e-06, 8.0807174e-09, -4.4459493e-12, + -5.053912e+04, -49.92196] + - [8.2149477, 5.6391361e-04, -1.7350331e-06, 7.6595008e-10, -1.2378477e-13, + -5.0007322e+04, -38.808961] +- name: LiF(s) + composition: {Li: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1121.3] + data: + - [1.7694325, 0.017505224, -2.8038751e-05, 2.2893385e-08, -6.9633658e-12, + -7.5299278e+04, -9.9478057] + - [5.5405738, -1.342108e-04, 1.7825606e-06, 8.8996444e-10, -9.1296654e-13, + -7.5900365e+04, -27.447276] +- name: LiF(L) + composition: {Li: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.7195401, 0.0, 0.0, 0.0, 0.0, -7.4304347e+04, -38.815487] + - [7.7195401, 0.0, 0.0, 0.0, 0.0, -7.4304347e+04, -38.815487] +- name: LiH(s) + composition: {Li: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 961.8] + data: + - [0.38611812, 0.012127957, -8.6900336e-06, 5.6311555e-09, -1.2693483e-12, + -1.1486991e+04, -3.0654575] + - [0.38611812, 0.012127957, -8.6900336e-06, 5.6311555e-09, -1.2693483e-12, + -1.1486991e+04, -3.0654575] +- name: LiH(L) + composition: {Li: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [961.8, 1000.0, 5000.0] + data: + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -1.1581826e+04, -40.047278] + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -1.1581826e+04, -40.047278] +- name: LiOH(s) + composition: {Li: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 744.3] + data: + - [0.63227797, 0.025340538, -2.789795e-05, 8.6925893e-09, 4.1499894e-12, + -5.941268e+04, -4.8382697] + - [0.63227797, 0.025340538, -2.789795e-05, 8.6925893e-09, 4.1499894e-12, + -5.941268e+04, -4.8382697] +- name: LiOH(L) + composition: {Li: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [744.3, 1000.0, 5000.0] + data: + - [10.474218, 0.0, 0.0, 0.0, 0.0, -6.0185671e+04, -53.89714] + - [10.474218, 0.0, 0.0, 0.0, 0.0, -6.0185671e+04, -53.89714] +- name: Li2O(s) + composition: {Li: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1843.0] + data: 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-8.29304728e-04, 3.90810735e-07, 0.0, 0.0, -1.80422445e+05, + -138.008099] +- name: Li2SO4(L) + composition: {Li: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [24.6579132, 0.0, 0.0, 0.0, 0.0, -1.78097798e+05, -127.626158] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Li3N(s) + composition: {Li: 3, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1300.0] + data: + - [2.9225558, 0.028598702, -3.5336947e-05, 3.1861985e-08, -1.1093501e-11, + -2.1678029e+04, -16.331057] + - [5.4422503, 0.013477737, -1.9422322e-06, -2.4960109e-11, 0.0, -2.2015776e+04, + -27.457275] +- name: Mg(cr) + composition: {Mg: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 923.0] + data: + - [1.47884944, 9.27430526e-03, -1.95050788e-05, 1.98215527e-08, -7.04927374e-12, + -716.649299, -6.57222695] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Mg(L) + composition: {Mg: 1} + thermo: + model: NASA7 + temperature-ranges: [923.0, 1000.0, 6000.0] + data: + - [4.12531827, 0.0, 0.0, 0.0, 0.0, -658.934341, -19.3786894] + - [4.12531827, 0.0, 0.0, 0.0, 0.0, -658.934341, -19.3786894] +- name: MgAL2O4(s) + composition: {Mg: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2408.0] + data: + - [-6.3912625, 0.1171886, -2.1325178e-04, 1.8277405e-07, -5.8831991e-11, + -2.7827141e+05, 20.132701] + - [14.697679, 9.3304797e-03, -3.5522598e-06, 1.155053e-09, -1.4334531e-13, + -2.8166411e+05, -76.668685] +- name: MgAL2O4(L) + composition: {Mg: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [26.419188, 0.0, 0.0, 0.0, 0.0, -2.6883536e+05, -141.98581] + - [26.419188, 0.0, 0.0, 0.0, 0.0, -2.6883536e+05, -141.98581] +- name: MgBr2(s) + composition: {Mg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 984.0] + data: + - [5.1966422, 0.020670253, -3.7253939e-05, 3.1937564e-08, -9.9507016e-12, + -6.5252616e+04, -20.28891] + 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-5.1059014e-12, + -7.9343894e+04, -24.261084] +- name: MgCL2(L) + composition: {Mg: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [987.0, 1000.0, 5000.0] + data: + - [11.071048, 0.0, 0.0, 0.0, 0.0, -7.6294618e+04, -48.972588] + - [11.071048, 0.0, 0.0, 0.0, 0.0, -7.6294618e+04, -48.972588] +- name: MgF2(s) + composition: {Mg: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1536.0] + data: + - [1.603611, 0.031794486, -5.2685798e-05, 4.1587706e-08, -1.2619495e-11, + -1.3672034e+05, -9.7323171] + - [-2.1022427, 0.035024228, -3.9749893e-05, 2.0461859e-08, -3.953441e-12, + -1.3539308e+05, 11.044555] +- name: MgF2(L) + composition: {Mg: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.416767, 0.0, 0.0, 0.0, 0.0, -1.340841e+05, -57.425069] + - [11.416767, 0.0, 0.0, 0.0, 0.0, -1.340841e+05, -57.425069] +- name: MgI2(s) + composition: {Mg: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 907.0] + data: + - [6.7017159, 0.011697022, -1.6836308e-05, 1.3143809e-08, -4.0099957e-12, + -4.6527761e+04, -25.432043] + - [6.7017159, 0.011697022, -1.6836308e-05, 1.3143809e-08, -4.0099957e-12, + -4.6527761e+04, -25.432043] +- name: MgI2(L) + composition: {Mg: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [907.0, 1000.0, 5000.0] + data: + - [12.077507, 0.0, 0.0, 0.0, 0.0, -4.552566e+04, -51.883526] + - [12.077507, 0.0, 0.0, 0.0, 0.0, -4.552566e+04, -51.883526] +- name: MgO(s) + composition: {Mg: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3105.0] + data: + - [-0.45403953, 0.027873269, -4.9062247e-05, 4.0474151e-08, -1.2670344e-11, + -7.3057948e+04, -0.6355202] + - [5.0448681, 1.6898201e-03, -7.5617695e-07, 2.0286893e-10, -2.0591271e-14, + -7.4029285e+04, -26.328892] +- name: MgO(L) + composition: {Mg: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.9879451e+04, 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composition: {Mg: 1, Si: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1850.0, 1000.0] + data: + - [14.725501, 0.0, 0.0, 0.0, 0.0, -1.9174199e+05, -78.299298] + - [14.725501, 0.0, 0.0, 0.0, 0.0, -1.9174199e+05, -78.299298] +- name: MgSiO3(L) + composition: {Mg: 1, Si: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [17.613031, 0.0, 0.0, 0.0, 0.0, -1.8802579e+05, -95.125731] + - [17.613031, 0.0, 0.0, 0.0, 0.0, -1.8802579e+05, -95.125731] +- name: MgTiO3(s) + composition: {Mg: 1, Ti: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1953.0] + data: + - [-0.15777743, 0.062018397, -1.0480596e-04, 8.4940925e-08, -2.6367295e-11, + -1.9107738e+05, -4.6616535] + - [10.288224, 0.01034373, -7.4012179e-06, 2.7928824e-09, -3.9532448e-13, + -1.9281168e+05, -52.958088] +- name: MgTiO3(L) + composition: {Mg: 1, Ti: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [19.625949, 0.0, 0.0, 0.0, 0.0, -1.9091812e+05, -106.56204] + - [19.625949, 0.0, 0.0, 0.0, 0.0, -1.9091812e+05, -106.56204] +- name: MgTi2O5(s) + composition: {Mg: 1, Ti: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1963.0] + data: + - [1.2716311, 0.092663794, -1.6369502e-04, 1.3903373e-07, -4.4513232e-11, + -3.0511613e+05, -12.422102] + - [16.776608, 0.012237791, -6.301316e-06, 2.4019488e-09, -3.541293e-13, + -3.0754655e+05, -83.29339] +- name: MgTi2O5(L) + composition: {Mg: 1, Ti: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [31.401519, 0.0, 0.0, 0.0, 0.0, -3.0410001e+05, -168.58649] + - [31.401519, 0.0, 0.0, 0.0, 0.0, -3.0410001e+05, -168.58649] +- name: Mg2SiO4(s) + composition: {Mg: 2, Si: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2171.0] + data: + - [1.3428982, 0.066866588, -9.6445625e-05, 6.642396e-08, -1.718399e-11, + -2.6446901e+05, -12.399162] + - [15.752679, 6.800465e-03, -1.6203951e-06, 7.7368112e-12, 6.3337573e-14, + -2.6729955e+05, -81.457992] +- name: Mg2SiO4(L) + composition: {Mg: 2, Si: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [24.658244, 0.0, 0.0, 0.0, 0.0, -2.6692549e+05, -134.6151] + - [24.658244, 0.0, 0.0, 0.0, 0.0, -2.6692549e+05, -134.6151] +- name: Mg2TiO4(s) + composition: {Mg: 2, Ti: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2013.0] + data: + - [-0.050441156, 0.088086424, -1.5683789e-04, 1.3401847e-07, -4.3123787e-11, + -2.6307865e+05, -6.2537507] + - [14.772577, 0.010824147, -4.990756e-06, 1.7407944e-09, -2.5398195e-13, + -2.6539078e+05, -73.93371] +- name: Mg2TiO4(L) + composition: {Mg: 2, Ti: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [27.476329, 0.0, 0.0, 0.0, 0.0, -2.6153559e+05, -147.45837] + - [27.476329, 0.0, 0.0, 0.0, 0.0, -2.6153559e+05, -147.45837] +- name: Mo(cr) + composition: {Mo: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2896.0] + data: + - [1.32884141, 9.82553689e-03, -2.10929825e-05, 2.09509528e-08, -7.60703244e-12, + -684.364789, -6.29286538] + - [5.38432823, -6.0162218e-03, 6.01482526e-06, -2.32962338e-09, 3.52007808e-13, + -1626.5722, -26.2488891] +- name: Mo(L) + composition: {Mo: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.52894999, 0.0, 0.0, 0.0, 0.0, 2021.40667, -22.8074752] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NH4CL(a) + composition: {N: 1, H: 4, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 458.0] + data: + - [4.6749383, 0.019273425, 0.0, 0.0, 0.0, -4.0082751e+04, -20.959133] + - [4.6749383, 0.019273425, 0.0, 0.0, 0.0, -4.0082751e+04, -20.959133] +- name: NH4CL(b) + composition: {N: 1, H: 4, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [458.0, 1000.0, 793.2] + data: + - [4.166685, 0.013436049, 0.0, 0.0, 0.0, -3.8762693e+04, -14.134402] + - [4.166685, 0.013436049, 0.0, 0.0, 0.0, -3.8762693e+04, -14.134402] +- name: Na(cr) + composition: {Na: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 371.01] + data: + - [1.23954242, 0.0200562189, -7.36418252e-05, 1.02712149e-07, 0.0, -813.320916, + -4.50651391] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Na(L) + composition: {Na: 1} + thermo: + model: NASA7 + temperature-ranges: [371.01, 1000.0, 2300.0] + data: + - [4.32382419, -1.41145451e-03, -1.31068846e-07, 9.17457679e-10, -2.3506507e-13, + -936.522263, -17.2722638] + - [4.59858543, -2.42459406e-03, 1.32453794e-06, -4.12375317e-11, 6.40167081e-15, + -998.535534, -18.6257127] +- name: NaALO2(a) + composition: {Na: 1, Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 740.0] + data: + - [-0.8050478, 0.058434968, -1.1884415e-04, 1.1970042e-07, -4.6224793e-11, + -1.3781665e+05, -0.053335282] + - [-0.8050478, 0.058434968, -1.1884415e-04, 1.1970042e-07, -4.6224793e-11, + -1.3781665e+05, -0.053335282] +- name: NaALO2(b) + composition: {Na: 1, Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [740.0, 1000.0, 3000.0] + data: + - [10.542343, 8.8483907e-04, 1.3906763e-06, -5.1391393e-10, 0.0, -1.395806e+05, + -52.371362] + - [11.966215, -2.2817277e-03, 3.7713741e-06, -1.293267e-09, 1.4135022e-13, + -1.4004818e+05, -60.006455] +- name: NaBr(s) + composition: {Na: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1020.0] + data: + - [4.8766461, 6.8318928e-03, -1.0641163e-05, 9.1613928e-09, -2.8816297e-12, + -4.5148644e+04, -18.982545] + - [6.6246448, 1.2382983e-04, 4.0990276e-07, 2.0683651e-10, -1.8076485e-14, + -4.5560372e+04, -27.6058] +- name: NaBr(L) + composition: {Na: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -4.304977e+04, -30.170451] + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -4.304977e+04, -30.170451] +- name: NaCN(s) + composition: {Na: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 835.0] + data: + - [7.9967732, 1.915455e-03, -5.3421591e-06, 6.8091642e-09, -3.1414911e-12, + -1.3340294e+04, -31.703933] + - [7.9967732, 1.915455e-03, -5.3421591e-06, 6.8091642e-09, -3.1414911e-12, + -1.3340294e+04, -31.703933] +- name: NaCN(L) + composition: {Na: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [835.0, 1000.0, 5000.0] + data: + - [9.56136, 0.0, 0.0, 0.0, 0.0, -1.3386407e+04, -40.287309] + - [9.56136, 0.0, 0.0, 0.0, 0.0, -1.3386407e+04, -40.287309] +- name: NaCL(s) + composition: {Na: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1073.8] + data: + - [5.0240778, 5.1949066e-03, -7.283373e-06, 6.0671979e-09, -1.2013424e-12, + -5.1123335e+04, -21.227201] + - [2.2134927, 1.5859902e-03, 5.0486383e-06, 2.6020549e-09, -3.6487096e-12, + -4.9263203e+04, -2.602566] +- name: NaCL(L) + composition: {Na: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.358488, -6.3071201e-03, 3.2004723e-06, -6.7717362e-10, 5.1015612e-14, + -5.1423265e+04, -60.58553] + - [12.358488, -6.3071201e-03, 3.2004723e-06, -6.7717362e-10, 5.1015612e-14, + -5.1423265e+04, -60.58553] +- name: NaF(s) + composition: {Na: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1269.0] + data: + - [3.6977552, 0.010520572, -1.7235656e-05, 1.4125911e-08, -3.9514529e-12, + -7.0647183e+04, -17.393633] + - [7.8342026, -9.483918e-04, -5.4843986e-06, 8.6843022e-09, -2.928586e-12, + -7.1810405e+04, -38.81571] +- name: NaF(L) + composition: {Na: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 3500.0, 1000.0] + data: + - [10.963261, -3.2068459e-03, 1.1611662e-06, -1.6299297e-10, 5.2456141e-15, + -7.0673943e+04, -56.375695] + - [10.963261, -3.2068459e-03, 1.1611662e-06, -1.6299297e-10, 5.2456141e-15, + -7.0673943e+04, -56.375695] +- name: NaI(s) + composition: {Na: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 933.0] + data: + - [5.4995984, 3.5668053e-03, -3.996563e-06, 3.1841073e-09, -9.5308722e-13, + -3.6390356e+04, -20.399251] + - [5.4995984, 3.5668053e-03, -3.996563e-06, 3.1841073e-09, -9.5308722e-13, + -3.6390356e+04, -20.399251] +- name: NaI(L) + composition: {Na: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [933.0, 1000.0, 5000.0] + data: + - [7.8000568, 0.0, 0.0, 0.0, 0.0, -3.4759568e+04, -30.818881] + - [7.8000568, 0.0, 0.0, 0.0, 0.0, -3.4759568e+04, -30.818881] +- name: NaOH(a) + composition: {Na: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 596.0] + data: + - [8.5879494, -3.5406013e-03, -4.5533394e-05, 1.8418483e-07, -1.5018973e-10, + -5.3511851e+04, -39.407585] + - [8.5879494, -3.5406013e-03, -4.5533394e-05, 1.8418483e-07, -1.5018973e-10, + -5.3511851e+04, -39.407585] +- name: NaOH(L) + composition: {Na: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [596.0, 1000.0, 2500.0] + data: + - [9.0556775, 4.3025041e-03, -2.4259132e-06, -3.5479664e-09, 2.688942e-12, + -5.2942445e+04, -43.51514] + - [9.4972321, 2.2717972e-03, -2.3977934e-06, 7.8398477e-10, -8.1976472e-14, + -5.2906824e+04, -45.2999] +- name: NaO2(s) + composition: {Na: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [7.2798882, 4.4160721e-03, 1.2413921e-06, -1.2921171e-09, 4.8259479e-13, + -3.3726561e+04, -28.899807] + - [6.6753177, 6.4234513e-03, -1.5437773e-06, 6.8357774e-10, -1.1073922e-13, + -3.3572546e+04, -25.848608] +- name: Na2CO3(I) + composition: {Na: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 723.15] + data: + - [6.7835659, 0.038829701, -9.8262455e-05, 1.6543084e-07, -8.3294515e-11, + -1.391701e+05, -30.463293] + - [6.7835659, 0.038829701, -9.8262455e-05, 1.6543084e-07, -8.3294515e-11, + -1.391701e+05, -30.463293] +- name: Na2CO3(II) + composition: {Na: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [723.15, 1000.0, 1123.15] + data: + - [11.848341, -3.5138986e-03, 2.0615569e-05, -7.3965175e-09, 0.0, -1.3814187e+05, + -48.064368] + - [8.2817755, 0.011275389, 1.9963294e-06, 0.0, 0.0, -1.3761266e+05, + -31.37258] +- name: Na2CO3(L) + composition: {Na: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [22.796295, 0.0, 0.0, 0.0, 0.0, -1.4229218e+05, -116.22121] + - [22.796295, 0.0, 0.0, 0.0, 0.0, -1.4229218e+05, -116.22121] +- name: Na2O(c) + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1243.2] + data: + - [5.2654583, 0.011116872, -6.3875382e-07, -9.6993207e-09, 5.3720071e-12, + -5.2314345e+04, -24.187024] + - [24.168956, -0.025279744, -4.7390658e-06, 3.1836387e-08, -1.4570265e-11, + -5.8048236e+04, -125.18065] +- name: Na2O(a) + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1405.2, 1000.0] + data: + - [-149.0659, 0.22799038, 3.8391268e-05, -1.7099919e-07, 6.1395926e-11, + 1.1614795e+04, 846.89268] + - [-149.0659, 0.22799038, 3.8391268e-05, -1.7099919e-07, 6.1395926e-11, + 1.1614795e+04, 846.89268] +- name: Na2O(L) + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.580737, 0.0, 0.0, 0.0, 0.0, -4.8594857e+04, -60.661549] + - [12.580737, 0.0, 0.0, 0.0, 0.0, -4.8594857e+04, -60.661549] +- name: Na2O2(a) + composition: {Na: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 785.0] + data: + - [4.5815278, 0.03245591, -5.1154201e-05, 4.2663979e-08, -1.3991637e-11, + -6.4161053e+04, -22.455453] + - [4.5815278, 0.03245591, -5.1154201e-05, 4.2663979e-08, -1.3991637e-11, + -6.4161053e+04, -22.455453] +- name: Na2O2(b) + composition: {Na: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [785.0, 1000.0, 5000.0] + data: + - [13.66268, 0.0, 0.0, 0.0, 0.0, -6.5632571e+04, -66.841551] + - [13.66268, 0.0, 0.0, 0.0, 0.0, -6.5632571e+04, -66.841551] +- name: Na2S(1) + composition: {Na: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1276.0] + data: + - [9.7075599, -3.1126183e-04, 5.5121161e-06, -6.0435072e-09, 2.3017549e-12, + -4.6950379e+04, -43.837613] + - [446.7556, -1.0585111, 8.1170093e-04, -1.8877878e-07, 0.0, -1.7748394e+05, + -2346.2659] +- name: Na2S(2) + composition: {Na: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1445.0, 1000.0] + data: + - [-5.6793549e+05, 1680.4121, -1.8622679, 9.1620588e-04, -1.6884879e-07, + 1.5332805e+08, 2.9108687e+06] + - [-5.6793549e+05, 1680.4121, -1.8622679, 9.1620588e-04, -1.6884879e-07, + 1.5332805e+08, 2.9108687e+06] +- name: Na2S(L) + composition: {Na: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.071048, 0.0, 0.0, 0.0, 0.0, -4.279093e+04, -48.615889] + - [11.071048, 0.0, 0.0, 0.0, 0.0, -4.279093e+04, -48.615889] +- name: Na2SO4(V) + composition: {Na: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 458.0] + data: + - [5.83393186, 0.0308201992, 5.9798635e-05, -2.59779078e-07, 2.47853998e-10, + -1.70156075e+05, -25.2886427] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Na2SO4(IV) + composition: {Na: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [458.0, 1000.0, 514.0] + data: + - [9.71967784, 0.021882042, -6.19770747e-06, 0.0, 0.0, -1.70712819e+05, + -43.6063369] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Na2SO4(I) + composition: {Na: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [514.0, 1000.0, 1157.0] + data: + - [15.4854389, 0.0192613777, -3.32257332e-05, 3.56283302e-08, -1.30577214e-11, + -1.71322923e+05, -73.5127015] + - [16.1157389, 8.20925891e-03, -2.33305547e-07, 0.0, 0.0, -1.71129101e+05, + -74.6990748] +- name: Na2SO4(L) + composition: {Na: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [23.6977729, 0.0, 0.0, 0.0, 0.0, -1.71658912e+05, -116.358482] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Na3ALF6(a) + composition: {Na: 3, Al: 1, F: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 836.0] + data: + - [2.2592958, 0.15569666, -3.6161844e-04, 4.047908e-07, -1.6505552e-10, + -4.0405993e+05, -17.798545] + - [2.2592958, 0.15569666, -3.6161844e-04, 4.047908e-07, -1.6505552e-10, + -4.0405993e+05, -17.798545] +- name: Na3ALF6(b) + composition: {Na: 3, Al: 1, F: 6} + thermo: + model: NASA7 + temperature-ranges: [836.0, 1000.0, 1285.0] + data: + - [16.593657, 0.016911694, 1.03166e-06, 0.0, 0.0, -4.0108689e+05, -64.910792] + - [9.5543957, 0.035201542, -1.4620994e-05, 4.4020669e-09, 0.0, -3.9907552e+05, + -28.216177] +- name: Na3ALF6(L) + composition: {Na: 3, Al: 1, F: 6} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [47.567623, 0.0, 0.0, 0.0, 0.0, -4.1296538e+05, -253.7588] + - [47.567623, 0.0, 0.0, 0.0, 0.0, -4.1296538e+05, -253.7588] +- name: Na5AL3F14(s) + composition: {Na: 5, Al: 3, F: 14} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1010.0] + data: + - [13.728171, 0.232983, -4.1672172e-04, 3.5373268e-07, -1.1276774e-10, + -9.2325582e+05, -73.913754] + - [60.805376, 0.010149015, 0.0, 0.0, 0.0, -9.3194365e+05, -294.91948] +- name: Na5AL3F14(L) + composition: {Na: 5, Al: 3, F: 14} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [117.1301, 0.0, 0.0, 0.0, 0.0, -9.5612884e+05, -647.05309] + - [117.1301, 0.0, 0.0, 0.0, 0.0, -9.5612884e+05, -647.05309] +- name: Nb(cr) + composition: {Nb: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2750.0] + data: + - [1.91200557, 6.92396275e-03, -1.56081201e-05, 1.6180409e-08, -6.04602043e-12, + -769.037196, -8.00990261] + - [4.21499986, -2.90686491e-03, 3.1239699e-06, -1.27909749e-09, 2.09229406e-13, + -1286.82102, -19.1976179] +- name: Nb(L) + composition: {Nb: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.02573333, 0.0, 0.0, 0.0, 0.0, 1427.04047, -18.5790552] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NbO(s) + composition: {Nb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2210.0] + data: + - [2.982126, 0.010217545, -1.5178895e-05, 1.1308467e-08, -3.1382858e-12, + -5.1703369e+04, -13.918597] + - [5.1236553, 8.937586e-04, 3.0930845e-07, -1.6433702e-10, 2.8569835e-14, + -5.211091e+04, -24.09952] +- name: NbO(L) + composition: {Nb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.4587138e+04, -35.81734] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.4587138e+04, -35.81734] +- name: NbO2(I) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1090.0] + data: + - [-1.54841792, 0.0545536428, -1.20674626e-04, 1.2377777e-07, -4.56154808e-11, + -9.6731163e+04, 3.47268215] + - [5.28902716, 5.20386062e-03, 0.0, 0.0, 0.0, -9.72972461e+04, -24.8908597] +- name: NbO2(II) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1200.0, 1000.0] + data: + - [11.17141, 0.0, 0.0, 0.0, 0.0, -1.00205998e+05, -59.9819441] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NbO2(III) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2175.0, 1000.0] + data: + - [9.98885082, 0.0, 0.0, 0.0, 0.0, -9.87869274e+04, -51.5975088] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NbO2(L) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [11.322375, 0.0, 0.0, 0.0, 0.0, -9.06165758e+04, -56.7553462] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Nb2O5(s) + composition: {Nb: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1785.0] + data: + - [8.5053488, 0.034401214, -3.7698748e-05, 1.986372e-08, -3.9610267e-12, + -2.3223229e+05, -40.68492] + - [17.054892, 4.9140558e-03, 4.7294644e-07, -1.8376071e-09, 5.0621922e-13, + -2.3423027e+05, -83.224799] +- name: Nb2O5(L) + composition: {Nb: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [29.136987, 0.0, 0.0, 0.0, 0.0, -2.3736025e+05, -159.33396] + - [29.136987, 0.0, 0.0, 0.0, 0.0, -2.3736025e+05, -159.33396] +- name: Ni(cr) + composition: {Ni: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 631.0] + data: + - [3.92097614, -0.0234184719, 1.34230145e-04, -2.75971639e-07, 1.98530861e-10, + -862.387206, -15.6856186] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ni(L) + composition: {Ni: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.67989094, 0.0, 0.0, 0.0, 0.0, -322.238346, -23.3517797] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NiS(b) + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 652.0] + data: + - [2.5150513, 0.019810879, -4.4751713e-05, 5.3552736e-08, -2.4739151e-11, + -1.1897275e+04, -12.298805] + - [2.5150513, 0.019810879, -4.4751713e-05, 5.3552736e-08, -2.4739151e-11, + -1.1897275e+04, -12.298805] +- name: NiS(a) + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [652.0, 1000.0, 1249.0] + data: + - [1.5977855, 0.016279159, -2.3959264e-05, 1.9665247e-08, -5.9993592e-12, + -1.0605192e+04, -4.9988414] + - [-2.1688277, 0.020467261, -1.5239068e-05, 4.5242039e-09, 0.0, -9253.9731, + 16.018976] +- name: NiS(L) + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [9.2342608, 0.0, 0.0, 0.0, 0.0, -1.1053652e+04, -45.769736] + - [9.2342608, 0.0, 0.0, 0.0, 0.0, -1.1053652e+04, -45.769736] +- name: NiS2(s) + composition: {Ni: 1, S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1280.0] + data: + - [7.7449349, 2.5351714e-03, -9.9767587e-08, 1.078295e-10, -4.1912941e-14, + -1.8222539e+04, -36.224388] + - [5.274264, 9.0870931e-03, -5.8201099e-06, 1.7050081e-09, 0.0, -1.7528725e+04, + -23.392219] +- name: NiS2(L) + composition: {Ni: 1, S: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [10.945241, 0.0, 0.0, 0.0, 0.0, -1.2344925e+04, -49.720624] + - [10.945241, 0.0, 0.0, 0.0, 0.0, -1.2344925e+04, -49.720624] +- name: Ni3S2(I) + composition: {Ni: 3, S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 829.0] + data: + - [6.92383, 0.04044668, -7.3073957e-05, 7.1007076e-08, -2.6221859e-11, + -2.9362196e+04, -32.735052] + - [6.92383, 0.04044668, -7.3073957e-05, 7.1007076e-08, -2.6221859e-11, + -2.9362196e+04, -32.735052] +- name: Ni3S2(II) + composition: {Ni: 3, S: 2} + thermo: + model: NASA7 + temperature-ranges: [829.0, 1000.0, 1062.0] + data: + - [22.685585, 0.0, 0.0, 0.0, 0.0, -2.9313479e+04, -111.68978] + - [22.685585, 0.0, 0.0, 0.0, 0.0, -2.9313479e+04, -111.68978] +- name: Ni3S2(L) + composition: {Ni: 3, S: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [23.068039, 0.0, 0.0, 0.0, 0.0, -2.7344402e+04, -112.11811] + - [23.068039, 0.0, 0.0, 0.0, 0.0, -2.7344402e+04, -112.11811] +- name: Ni3S4(s) + composition: {Ni: 3, S: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1100.0] + data: + - [14.671193, 0.017277164, -2.7569284e-09, 1.0233858e-11, -6.2983956e-15, + -4.1358479e+04, -66.312939] + - [14.673818, 0.017275718, 0.0, 0.0, 0.0, -4.1360001e+04, -66.329162] +- name: P(cr) + composition: {P: 1} + thermo: + model: NASA7 + temperature-ranges: [195.4, 1000.0, 317.3] + data: + - [0.802469681, 0.0185779347, -8.34080748e-05, 2.11104876e-07, -2.09658894e-10, + -646.36257, -2.91281027] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: P(L) + composition: {P: 1} + thermo: + model: NASA7 + temperature-ranges: [317.3, 1000.0, 6000.0] + data: + - [3.14149601, 0.0, 0.0, 0.0, 0.0, -862.148564, -12.7227472] + - [3.14149601, 0.0, 0.0, 0.0, 0.0, -862.148564, -12.7227472] +- name: P4O10(s) + composition: {P: 4, O: 10} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [0.39556099, 0.11333817, -1.2409982e-04, 9.7715601e-08, -3.4107839e-11, + -3.66256443e+05, -3.8090697] + - [-43.300625, 0.21567376, -1.7686344e-04, 6.7642852e-08, -9.910871e-12, + -3.53461393e+05, 226.05472] +- name: Pb(cr) + composition: {Pb: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 600.65] + data: + - [3.36014248, -4.31525514e-03, 2.10404411e-05, -3.35897357e-08, 1.91850988e-11, + -938.593007, -10.7408687] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Pb(L) + composition: {Pb: 1} + thermo: + model: NASA7 + temperature-ranges: [600.65, 1000.0, 3600.0] + data: + - [3.40679935, 2.03221927e-03, -4.1741747e-06, 3.08397022e-09, -8.16531438e-13, + -592.027769, -11.3377955] + - [4.18191355, -9.84150979e-04, 3.55339809e-07, -1.75808349e-11, -3.23884419e-15, + -756.065769, -15.1099545] +- name: PbBr2(s) + composition: {Pb: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 644.0] + data: + - [10.557554, -7.0617393e-03, 1.0187602e-05, 1.3052876e-08, -1.6373094e-11, + -3.6304801e+04, -39.199032] + - [10.557554, -7.0617393e-03, 1.0187602e-05, 1.3052876e-08, -1.6373094e-11, + -3.6304801e+04, -39.199032] +- name: PbBr2(L) + composition: {Pb: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [644.0, 1000.0, 5000.0] + data: + - [13.486549, 0.0, 0.0, 0.0, 0.0, -3.6572201e+04, -57.049087] + - [13.486549, 0.0, 0.0, 0.0, 0.0, -3.6572201e+04, -57.049087] +- name: PbCL2(s) + composition: {Pb: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 774.0] + data: + - [8.280269, 3.0414343e-03, 1.560258e-06, -2.228461e-09, 1.111544e-12, + -4.5841218e+04, -31.781242] + - [8.280269, 3.0414343e-03, 1.560258e-06, -2.228461e-09, 1.111544e-12, + -4.5841218e+04, -31.781242] +- name: PbCL2(L) + composition: {Pb: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [774.0, 1000.0, 5000.0] + data: + - [13.411065, 0.0, 0.0, 0.0, 0.0, -4.6167077e+04, -59.932654] + - [13.411065, 0.0, 0.0, 0.0, 0.0, -4.6167077e+04, -59.932654] +- name: PbF2(a) + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 583.0] + data: + - [24.6966471, -0.159658886, 5.67676318e-04, -8.51030524e-07, 4.66841985e-10, + -8.52413317e+04, -98.1573714] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: PbF2(b) + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [583.0, 1000.0, 1103.0] + data: + - [-963.524957, 4.50587453, -7.58224107e-03, 5.52315524e-06, -1.47183923e-09, + 7.85231255e+04, 4495.31736] + - [993.284674, -1.87255943, 8.90699273e-04, 0.0, 0.0, -4.26962008e+05, + -5406.78897] +- name: PbF2(L) + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [13.1340648, 0.0, 0.0, 0.0, 0.0, -8.47552152e+04, -62.0713278] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: PbI2(s) + composition: {Pb: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 683.0] + data: + - [8.4424431, 5.9195772e-03, -1.3888686e-05, 1.3221393e-08, 1.6164068e-12, + -2.3779049e+04, -28.3379] + - [8.4424431, 5.9195772e-03, -1.3888686e-05, 1.3221393e-08, 1.6164068e-12, + -2.3779049e+04, -28.3379] +- name: PbI2(L) + composition: {Pb: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [683.0, 1000.0, 5000.0] + data: + - [13.058805, 0.0, 0.0, 0.0, 0.0, -2.3440932e+04, -52.044807] + - [13.058805, 0.0, 0.0, 0.0, 0.0, -2.3440932e+04, -52.044807] +- name: PbO(rd) + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 762.0] + data: + - [2.864601, 0.010772372, -3.6613096e-06, -1.2281087e-08, 1.0066435e-11, + -2.7670174e+04, -11.304513] + - [2.864601, 0.010772372, -3.6613096e-06, -1.2281087e-08, 1.0066435e-11, + -2.7670174e+04, -11.304513] +- name: PbO(yw) + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [762.0, 1000.0, 1159.0] + data: + - [4.2073253, 5.2176481e-03, -3.8613587e-06, 1.3840146e-09, 0.0, -2.7665601e+04, + -17.064476] + - [5.1124626, 2.0394489e-03, -2.0428228e-07, 0.0, 0.0, -2.7854661e+04, + -21.505944] +- name: PbO(L) + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.8176698, 0.0, 0.0, 0.0, 0.0, -2.6656533e+04, -35.716934] + - [7.8176698, 0.0, 0.0, 0.0, 0.0, -2.6656533e+04, -35.716934] +- name: PbO2(s) + composition: {Pb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1200.0] + data: + - [2.3429785, 0.02661291, -4.1212633e-05, 3.072324e-08, -8.9287875e-12, + -3.4585291e+04, -11.069931] + - [6.869549, 4.688794e-03, -2.0206349e-06, 0.0, 0.0, -3.531875e+04, + -32.001372] +- name: PbS(s) + composition: {Pb: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1386.5] + data: + - [5.516097, 1.7196688e-03, -1.2658604e-06, 1.2505685e-09, -4.6278508e-13, + -1.353818e+04, -20.909267] + - [4.8695408, 2.5509848e-03, -3.8042879e-07, -5.4814638e-10, 2.6573819e-13, + -1.3298452e+04, -17.299606] +- name: PbS(L) + composition: {Pb: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -1.356606e+04, -35.757796] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -1.356606e+04, -35.757796] +- name: Pb3O4(s) + composition: {Pb: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4709357, 0.089867009, -1.5231311e-04, 1.19885e-07, -3.4949652e-11, + -9.0047726e+04, -9.6062235] + - [19.927203, 5.0336233e-03, -8.3439217e-10, 2.0760899e-13, -1.777088e-17, + -9.2876787e+04, -90.288407] +- name: S(cr1) + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 368.3] + data: + - [0.371369512, 0.0153373501, -3.35441107e-05, 2.892495e-08, 0.0, -553.21385, + -1.59624498] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: S(cr2) + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [368.3, 1000.0, 388.36] + data: + - [2.08033146, 2.44137554e-03, 0.0, 0.0, 0.0, -685.306695, -8.60715487] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: S(L) + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [388.36, 1000.0, 6000.0] + data: + - [-72.7405684, 0.481222534, -1.07842233e-03, 1.03257728e-06, -3.5888449e-10, + 8291.34856, 315.269743] + - [3.5007841, 3.816621e-04, -1.55569962e-07, 2.72783689e-11, -1.72812554e-15, + -590.873035, -15.216727] +- name: SCL2(L) + composition: {S: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.945241, 0.0, 0.0, 0.0, 0.0, -9251.7543, -40.269795] + - [10.945241, 0.0, 0.0, 0.0, 0.0, -9251.7543, -40.269795] +- name: S2CL2(L) + composition: {S: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [14.948935, 0.0, 0.0, 0.0, 0.0, -1.1451915e+04, -58.250225] + - [14.948935, 0.0, 0.0, 0.0, 0.0, -1.1451915e+04, -58.250225] +- name: Si(cr) + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1690.0] + data: + - [-0.129176912, 0.0147203139, -2.7651016e-05, 2.41878251e-08, -7.93452912e-12, + -415.516417, -0.359570008] + - [1.75547382, 3.17285497e-03, -2.78236402e-06, 1.26458065e-09, -2.17128464e-13, + -628.657363, -8.55341177] +- name: Si(L) + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [3.27138941, 0.0, 0.0, 0.0, 0.0, 4882.86795, -13.2665477] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: SiC(b) + composition: {Si: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4000.0] + data: + - [-2.4715907, 0.030693783, -4.9263085e-05, 3.8626389e-08, -1.1761621e-11, + -9069.126, 8.8009214] + - [3.7974809, 3.1872886e-03, -1.4502334e-06, 3.1549744e-10, -2.6158991e-14, + -1.0291937e+04, -21.067791] +- name: SiO2(Lqz) + composition: {Si: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 847.0] + data: + - [-0.75851138, 0.0305773989, -4.00861855e-05, 2.16194849e-08, -6.17249042e-13, + -1.10371483e+05, 1.78384529] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: SiO2(hqz) + composition: {Si: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [847.0, 1000.0, 1696.0] + data: + - [7.11787621, 1.13819527e-03, 3.69734234e-08, 0.0, 0.0, -1.11794194e+05, + -36.3708064] + - [7.23537106, 7.61842227e-04, 4.89502294e-07, -2.35754591e-10, 4.20839131e-14, + -1.11823834e+05, -36.9642796] +- name: SiO2(L) + composition: {Si: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [10.3160657, 0.0, 0.0, 0.0, 0.0, -1.14600563e+05, -57.6266603] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Si2N2O(s) + composition: {Si: 2, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2500.0] + data: + - [-4.1226854, 0.054172814, -4.239293e-05, -1.0724595e-08, 1.7366858e-11, + -1.14746e+05, 14.822158] + - [11.849023, 2.4244681e-03, 3.6529235e-07, -4.2578829e-10, 8.627593e-14, + -1.1821494e+05, -64.250092] +- name: Si3N4(a) + composition: {Si: 3, N: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [7.163568, 0.019007111, -1.1469333e-05, 7.0665915e-09, -2.745864e-12, + -9.2466651e+04, -32.442431] + - [2.7981745, 0.027975018, -1.5020578e-05, 3.5872288e-09, -3.1776969e-13, + -9.1017241e+04, -8.9268819] +- name: Sr(a) + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 820.0] + data: + - [2.61121855, 3.06923896e-03, -4.43980854e-06, 4.03524789e-09, -1.48087835e-12, + -883.002675, -9.01331093] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Sr(b) + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [820.0, 1000.0, 1041.0] + data: + - [3.19032631, 4.83732655e-04, 0.0, 0.0, 0.0, -856.080629, -11.5723466] + - [3.19032631, 4.83732655e-04, 0.0, 0.0, 0.0, -856.080629, -11.5723466] +- name: Sr(L) + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.45005178, 0.0, 0.0, 0.0, 0.0, -943.17554, -18.8969962] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: SrCL2(a) + composition: {Sr: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [6.9369635, 0.0107876, -1.390794e-05, 5.8982276e-09, 3.0133326e-12, + -1.0212719e+05, -28.370882] + - [6.9369635, 0.0107876, -1.390794e-05, 5.8982276e-09, 3.0133326e-12, + -1.0212719e+05, -28.370882] +- name: SrCL2(b) + composition: {Sr: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1000.0, 1147.0] + data: + - [14.794947, 0.0, 0.0, 0.0, 0.0, -1.064275e+05, -75.376228] + - [14.794947, 0.0, 0.0, 0.0, 0.0, -1.064275e+05, -75.376228] +- name: SrCL2(L) + composition: {Sr: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.580737, 0.0, 0.0, 0.0, 0.0, -1.0193677e+05, -58.076353] + - [12.580737, 0.0, 0.0, 0.0, 0.0, -1.0193677e+05, -58.076353] +- name: SrF2(s) + composition: {Sr: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1750.0] + data: + - [5.2916213, 0.015537655, -1.9211908e-05, 7.4965232e-09, 9.4000573e-13, + -1.485305e+05, -24.089153] + - [88.747168, -0.16376508, 6.5196899e-05, 4.3548395e-08, -2.3673474e-11, + -1.7456122e+05, -469.34523] +- name: SrF2(L) + composition: {Sr: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.912951, 0.0, 0.0, 0.0, 0.0, -1.4642808e+05, -58.022842] + - [11.912951, 0.0, 0.0, 0.0, 0.0, -1.4642808e+05, -58.022842] +- name: SrO(s) + composition: {Sr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2938.0] + data: + - [3.5631372, 9.2717846e-03, -1.1646579e-05, 7.0851832e-09, -1.5259906e-12, + -7.2591404e+04, -15.928796] + - [5.6477935, 1.3153999e-03, -2.7640412e-07, 6.7308331e-11, -6.5626353e-15, + -7.3037344e+04, -26.09836] +- name: SrO(L) + composition: {Sr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.6734769e+04, -39.092944] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.6734769e+04, -39.092944] +- name: SrO2H2(s) + composition: {Sr: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 783.15] + data: + - [4.1706956, 0.016503701, -1.3029745e-06, 1.3971819e-09, -5.3948942e-13, + -1.1850056e+05, -16.962813] + - [4.1706956, 0.016503701, -1.3029745e-06, 1.3971819e-09, -5.3948942e-13, + -1.1850056e+05, -16.962813] +- name: SrO2H2(L) + composition: {Sr: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [783.15, 1000.0, 5000.0] + data: + - [18.971751, 0.0, 0.0, 0.0, 0.0, -1.2261174e+05, -99.660501] + - [18.971751, 0.0, 0.0, 0.0, 0.0, -1.2261174e+05, -99.660501] +- name: SrS(s) + composition: {Sr: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [5.7444232, -2.036361e-03, 1.198334e-05, -1.4889643e-08, 5.9616443e-12, + -5.8062998e+04, -24.307318] + - [5.9405463, 1.0447328e-03, -3.0794392e-07, 9.7198545e-11, -1.1129685e-14, + -5.8254729e+04, -26.099961] +- name: Ta(cr) + composition: {Ta: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3258.0] + data: + - [2.32998499, 4.45028402e-03, -9.52242819e-06, 9.87829159e-09, -3.78308406e-12, + -826.091467, -9.27093646] + - [2.89594963, 5.33759133e-04, -3.59144721e-08, -7.20761461e-11, 3.13302008e-14, + -871.255826, -11.644028] +- name: Ta(L) + composition: {Ta: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.03216666, 0.0, 0.0, 0.0, 0.0, -744.223758, -25.9736577] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: TaC(s) + composition: {Ta: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4273.0] + data: + - [1.0249717, 0.01762862, -2.5515859e-05, 1.7313308e-08, -4.3057858e-12, + -1.8226597e+04, -5.0093127] + - [5.0027056, 1.2849041e-03, -1.7495939e-07, 3.5245581e-11, -2.642926e-15, + -1.9020553e+04, -24.129691] +- name: TaC(L) + composition: {Ta: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -1.0103338e+04, -42.085545] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -1.0103338e+04, -42.085545] +- name: Ta2O5(s) + composition: {Ta: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2058.0] + data: + - [10.119942, 0.025537559, -1.6847351e-05, 3.4734078e-11, 3.1268011e-12, + -2.5008174e+05, -47.310877] + - [18.473684, 3.4902433e-03, 9.1156584e-07, -1.1508287e-09, 2.470206e-13, + -2.5245911e+05, -90.733491] +- name: Ta2O5(L) + composition: {Ta: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [29.187309, 0.0, 0.0, 0.0, 0.0, -2.5336245e+05, -158.57774] + - [29.187309, 0.0, 0.0, 0.0, 0.0, -2.5336245e+05, -158.57774] +- name: Ti(a) + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1156.0] + data: + - [1.3282964, 0.0104776117, -2.19816539e-05, 2.17468998e-08, -7.66060428e-12, + -706.881044, -6.19722912] + - [29.7987171, -0.0567369024, 3.0848735e-05, 0.0, 0.0, -9275.57025, + -156.730793] +- name: Ti(b) + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1944.0, 1000.0] + data: + - [4.55050938, -5.78446834e-03, 6.58428776e-06, -2.60523484e-09, 4.06930218e-13, + -186.695724, -19.795304] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ti(L) + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.62871414, 0.0, 0.0, 0.0, 0.0, -2375.09598, -30.7872691] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: TiC(s) + composition: {Ti: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3290.0] + data: + - [-1.3633942, 0.028252237, -4.1175211e-05, 2.6788858e-08, -6.3469868e-12, + -2.2678352e+04, 3.8626483] + - [5.9413936, -3.7279967e-04, 7.1209953e-07, -1.351709e-10, 9.980366e-15, + -2.4173445e+04, -31.530222] +- name: TiC(L) + composition: {Ti: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -1.7660204e+04, -40.629661] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -1.7660204e+04, -40.629661] +- name: TiCL2(s) + composition: {Ti: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [5.7567518, 0.013631033, -2.0416229e-05, 1.5909888e-08, -4.5451104e-12, + -6.4169918e+04, -25.585456] + - [7.9684147, 2.5447925e-03, -2.8648119e-07, 1.3187806e-10, -2.2270826e-14, + -6.4508442e+04, -35.713089] +- name: TiCL3(s) + composition: {Ti: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.937936, 2.6622736e-03, -1.4785923e-07, -1.5406768e-09, 9.2218774e-13, + -9.0182668e+04, -46.287287] + - [11.462658, 1.4017806e-03, -3.0689724e-08, 1.2339007e-13, -1.0561298e-17, + -9.031696e+04, -48.993078] +- name: TiCL4(L) + composition: {Ti: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [17.066042, 1.5777168e-03, -1.0870376e-06, 1.0390303e-09, -3.602253e-13, + -1.0187134e+05, -67.308228] + - [17.142643, 1.0937087e-03, -1.0690311e-09, 2.6616757e-13, -2.279448e-17, + -1.0188027e+05, -67.640142] +- name: TiN(s) + composition: {Ti: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3220.0] + data: + - [-2.5320119, 0.041174856, -7.7055776e-05, 6.5289869e-08, -2.0605187e-11, + -4.1124666e+04, 8.6750796] + - [5.6010051, 3.5645939e-04, 3.9521803e-07, -8.8718002e-11, 7.7844513e-15, + -4.244343e+04, -28.773293] +- name: TiN(L) + composition: {Ti: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -3.6261709e+04, -39.583906] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -3.6261709e+04, -39.583906] +- name: TiO(a) + composition: {Ti: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1265.0] + data: + - [0.89809564, 0.021354383, -3.5842873e-05, 3.0408157e-08, -9.7121635e-12, + -6.6224332e+04, -5.9567004] + - [2.6516785, 7.9963203e-03, -4.9552828e-06, 1.4128842e-09, 0.0, -6.6288361e+04, + -12.918703] +- name: TiO(b) + composition: {Ti: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2023.0, 1000.0] + data: + - [1.7971419, 0.010128863, -7.4585571e-06, 3.0835815e-09, -4.7561747e-13, + -6.5482773e+04, -7.9349175] + - [1.7971419, 0.010128863, -7.4585571e-06, 3.0835815e-09, -4.7561747e-13, + -6.5482773e+04, -7.9349175] +- name: TiO(L) + composition: {Ti: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.3272138e+04, -41.312109] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.3272138e+04, -41.312109] +- name: TiO2(ru) + composition: {Ti: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2130.0] + data: + - [-0.16117517, 0.03796666, -6.515475e-05, 5.2552136e-08, -1.6200051e-11, + -1.1478897e+05, -1.8874035] + - [6.8489151, 4.2463461e-03, -3.0088984e-06, 1.0602519e-09, -1.4379597e-13, + -1.1599246e+05, -34.514106] +- name: TiO2(L) + composition: {Ti: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.077507, 0.0, 0.0, 0.0, 0.0, -1.149423e+05, -65.910759] + - [12.077507, 0.0, 0.0, 0.0, 0.0, -1.149423e+05, -65.910759] +- name: Ti2O3(a) + composition: {Ti: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 470.0] + data: + - [14.623542, -0.037161717, 9.002647e-05, 0.0, 0.0, -1.8641693e+05, + -66.914899] + - [14.623542, -0.037161717, 9.002647e-05, 0.0, 0.0, -1.8641693e+05, + -66.914899] +- name: Ti2O3(b) + composition: {Ti: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [470.0, 1000.0, 2115.0] + data: + - [1.6977485, 0.057137434, -8.3320681e-05, 5.7299528e-08, -1.5211685e-11, + -1.8525036e+05, -14.066559] + - [14.874222, 4.5465695e-03, -2.3646363e-06, 5.9960392e-10, -5.341426e-14, + -1.8797342e+05, -77.863165] +- name: Ti2O3(L) + composition: {Ti: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.7858698e+05, -96.567257] + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.7858698e+05, -96.567257] +- name: Ti3O5(a) + composition: {Ti: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 450.0] + data: + - [-3.7337434, 0.10619319, -1.0472381e-04, 0.0, 0.0, -2.9845617e+05, + 9.8241016] + - [-3.7337434, 0.10619319, -1.0472381e-04, 0.0, 0.0, -2.9845617e+05, + 9.8241016] +- name: Ti3O5(b) + composition: {Ti: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [450.0, 1000.0, 2050.0] + data: + - [18.692817, 8.5051062e-03, -5.1246208e-06, 4.6119875e-09, -1.5238557e-12, + -3.0012895e+05, -89.889586] + - [18.415159, 8.0013102e-03, -1.9907056e-06, 8.7812397e-10, -1.4245275e-13, + -2.9998684e+05, -88.135479] +- name: Ti3O5(L) + composition: {Ti: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [32.206686, 0.0, 0.0, 0.0, 0.0, -2.9368541e+05, -169.12703] + - [32.206686, 0.0, 0.0, 0.0, 0.0, -2.9368541e+05, -169.12703] +- name: Ti4O7(s) + composition: {Ti: 4, O: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1950.0] + data: + - [-0.8633356, 0.14160462, -2.3242305e-04, 1.8194073e-07, -5.4801413e-11, + -4.1379484e+05, -4.563758] + - [24.112915, 0.022927714, -1.7119163e-05, 6.4849206e-09, -9.4883811e-13, + -4.1810716e+05, -121.0465] +- name: Ti4O7(L) + composition: {Ti: 4, O: 7} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [44.284194, 0.0, 0.0, 0.0, 0.0, -4.1089673e+05, -235.16043] + - [44.284194, 0.0, 0.0, 0.0, 0.0, -4.1089673e+05, -235.16043] +- name: V(cr) + composition: {V: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2190.0] + data: + - [0.864273023, 0.014030127, -3.15228495e-05, 3.16728638e-08, -1.14327459e-11, + -659.969586, -4.48332268] + - [4.48215589, -4.25728053e-03, 5.38325211e-06, -2.42044016e-09, 4.23981192e-13, + -1284.20195, -21.2401625] +- name: V(L) + composition: {V: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.55703222, 0.0, 0.0, 0.0, 0.0, -1899.58163, -30.7034308] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: VCL2(s) + composition: {V: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1300.0] + data: + - [6.7395599, 0.010487223, -1.722678e-05, 1.4768831e-08, -4.7550706e-12, + -5.6698886e+04, -29.205704] + - [6.2711216, 7.4890046e-03, -5.2531e-06, 1.5067369e-09, 0.0, -5.6358056e+04, + -25.726538] +- name: VCL3(s) + composition: {V: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [6.9770413, 0.023542011, -4.0745272e-05, 3.4928483e-08, -1.12449e-11, + -7.2678169e+04, -29.493712] + - [6.9770413, 0.023542011, -4.0745272e-05, 3.4928483e-08, -1.12449e-11, + -7.2678169e+04, -29.493712] +- name: VCL4(L) + composition: {V: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [17.462063, 0.0, 0.0, 0.0, 0.0, -7.3695845e+04, -68.794792] + - [17.462063, 0.0, 0.0, 0.0, 0.0, -7.3695845e+04, -68.794792] +- name: VN(s) + composition: {V: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3500.0] + data: + - [0.81271357, 0.020101043, -3.1178004e-05, 2.3103689e-08, -6.3845144e-12, + -2.7020094e+04, -4.9457436] + - [4.836874, 1.8900147e-03, -3.1610463e-07, 4.605066e-11, -1.9102037e-15, + -2.7738152e+04, -23.873353] +- name: VO(s) + composition: {V: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2063.0] + data: + - [2.5380401, 0.016447078, -2.855981e-05, 2.4836392e-08, -7.9886948e-12, + -5.3211919e+04, -13.599758] + - [5.3398715, 1.7591703e-03, 3.8477617e-07, -2.6182471e-10, 5.1009395e-14, + -5.3651379e+04, -26.382364] +- name: VO(L) + composition: {V: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.7600474e+04, -36.154213] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.7600474e+04, -36.154213] +- name: V2O3(s) + composition: {V: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2340.0] + data: + - [2.2877033, 0.057632763, -9.6738556e-05, 7.4066916e-08, -2.0658389e-11, + -1.4911189e+05, -14.723446] + - [13.964211, 1.6871298e-03, 1.1371206e-06, -2.0806007e-10, 1.0028325e-14, + -1.5100575e+05, -68.782894] +- name: V2O3(L) + composition: {V: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.4034063e+05, -94.58092] + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.4034063e+05, -94.58092] +- name: V2O4(I) + composition: {V: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 340.0] + data: + - [6.8914542, 9.9142022e-03, 5.7837101e-05, 4.3053919e-08, -2.8482694e-10, + -1.7460864e+05, -32.157358] + - [6.8914542, 9.9142022e-03, 5.7837101e-05, 4.3053919e-08, -2.8482694e-10, + -1.7460864e+05, -32.157358] +- name: V2O4(II) + composition: {V: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [340.0, 1000.0, 1818.0] + data: + - [4.9003624, 0.050026952, -7.1316332e-05, 4.6515567e-08, -1.0783268e-11, + -1.7373676e+05, -24.503375] + - [16.610256, 2.3329419e-03, 9.8904786e-07, -7.5032496e-10, 1.6135461e-13, + -1.7607389e+05, -80.831997] +- name: V2O4(L) + composition: {V: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [25.664703, 0.0, 0.0, 0.0, 0.0, -1.7463009e+05, -136.5594] + - [25.664703, 0.0, 0.0, 0.0, 0.0, -1.7463009e+05, -136.5594] +- name: V2O5(s) + composition: {V: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 943.0] + data: + - [-1.164036, 0.093535884, -1.5675097e-04, 1.2223524e-07, -3.5738845e-11, + -1.8914531e+05, 0.40722753] + - [-1.164036, 0.093535884, -1.5675097e-04, 1.2223524e-07, -3.5738845e-11, + -1.8914531e+05, 0.40722753] +- name: V2O5(L) + composition: {V: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [943.0, 1000.0, 5000.0] + data: + - [22.947264, 0.0, 0.0, 0.0, 0.0, -1.8751447e+05, -110.89277] + - [22.947264, 0.0, 0.0, 0.0, 0.0, -1.8751447e+05, -110.89277] +- name: Zn(cr) + composition: {Zn: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 692.73] + data: + - [1.85068929, 9.1779141e-03, -2.61047009e-05, 3.38568767e-08, -1.39430709e-11, + -789.403133, -7.38526333] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Zn(L) + composition: {Zn: 1} + thermo: + model: NASA7 + temperature-ranges: [692.73, 1000.0, 6000.0] + data: + - [3.77653043, 0.0, 0.0, 0.0, 0.0, -431.695298, -15.6708437] + - [3.77653043, 0.0, 0.0, 0.0, 0.0, -431.695298, -15.6708437] +- name: ZnSO4(a) + composition: {Zn: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 540.0] + data: + - [5.1657364, 0.023977394, -3.0700744e-06, -4.8450164e-09, 0.0, -1.2045359e+05, + -23.105369] + - [5.1657364, 0.023977394, -3.0700744e-06, -4.8450164e-09, 0.0, -1.2045359e+05, + -23.105369] +- name: ZnSO4(b) + composition: {Zn: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [17.461825, 0.0, 0.0, 0.0, 0.0, -1.2113806e+05, -85.143253] + - [17.461825, 0.0, 0.0, 0.0, 0.0, -1.2113806e+05, -85.143253] +- name: Zr(a) + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1135.0] + data: + - [2.1828884, 5.42886393e-03, -1.21463952e-05, 1.31132729e-08, -4.83818355e-12, + -808.441355, -8.94741836] + - [2.28119546, 1.46971684e-03, -1.04657616e-08, 0.0, 0.0, -661.803147, + -8.57377198] +- name: Zr(b) + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2125.0, 1000.0] + data: + - [4.06876245, -1.58489721e-03, 1.02995129e-06, -1.55767557e-10, 2.30284611e-14, + -691.172261, -17.8593403] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Zr(L) + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.03216666, 0.0, 0.0, 0.0, 0.0, -1100.84626, -25.4797587] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: ZrN(s) + composition: {Zr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3225.0] + data: + - [2.855629, 8.616697e-03, -5.3486638e-06, -2.8804219e-09, 3.1087849e-12, + -4.511202e+04, -13.901069] + - [5.540782, 6.1839353e-04, 2.954211e-07, -1.1784311e-10, 1.524143e-14, + -4.5751324e+04, -27.420654] +- name: ZrN(L) + composition: {Zr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.0451164, 0.0, 0.0, 0.0, 0.0, -3.8105527e+04, -34.436264] + - [7.0451164, 0.0, 0.0, 0.0, 0.0, -3.8105527e+04, -34.436264] +- name: ZrO2(a) + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1478.0] + data: + - [-0.79537106, 0.043933458, -8.1214444e-05, 6.9567648e-08, -2.2380947e-11, + -1.3311967e+05, 0.53221009] + - [-22.144395, 0.099639763, -1.2006688e-04, 6.4686736e-08, -1.3004881e-11, + -1.2732797e+05, 111.00891] +- name: ZrO2(b) + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2950.0, 1000.0] + data: + - [8.9573629, 0.0, 0.0, 0.0, 0.0, -1.3414354e+05, -45.274017] + - [8.9573629, 0.0, 0.0, 0.0, 0.0, -1.3414354e+05, -45.274017] +- name: ZrO2(L) + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [10.567675, 0.0, 0.0, 0.0, 0.0, -1.2842745e+05, -54.592264] + - [10.567675, 0.0, 0.0, 0.0, 0.0, -1.2842745e+05, -54.592264] diff --git a/data/nasa_condensed.yaml b/data/nasa_condensed.yaml new file mode 100644 index 0000000000..907f574e13 --- /dev/null +++ b/data/nasa_condensed.yaml @@ -0,0 +1,3468 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:11 -0500 +input-files: [nasa_condensed.cti] + +species: +- name: AL(cr) + composition: {Al: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 933.61] + data: + - [1.01040191, 0.0120769743, -2.62083556e-05, 2.64282413e-08, -9.01916513e-12, + -654.454196, -5.00471254] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: AL(L) + composition: {Al: 1} + thermo: + model: NASA7 + temperature-ranges: [933.61, 1000.0, 6000.0] + data: + - [3.81862551, 0.0, 0.0, 0.0, 0.0, -94.9651808, -17.5229704] + - [3.81862551, 0.0, 0.0, 0.0, 0.0, -94.9651808, -17.5229704] +- name: ALBr3(s) + composition: {Al: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 370.6] + data: + - [5.8447956, 0.020926334, 0.0, 0.0, 0.0, -6.417051e+04, -17.876901] + - [5.8447956, 0.020926334, 0.0, 0.0, 0.0, -6.417051e+04, -17.876901] +- name: ALBr3(L) + composition: {Al: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [370.6, 1000.0, 5000.0] + data: + - [15.02975, 0.0, 0.0, 0.0, 0.0, -6.4783729e+04, -60.799101] + - [15.02975, 0.0, 0.0, 0.0, 0.0, -6.4783729e+04, -60.799101] +- name: ALCL3(s) + composition: {Al: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 465.7] + data: + - [7.8093375, 0.010570985, -3.2859248e-09, 0.0, 0.0, -8.7666783e+04, + -34.501722] + - [7.8093375, 0.010570985, -3.2859248e-09, 0.0, 0.0, -8.7666783e+04, + -34.501722] +- name: ALCL3(L) + composition: {Al: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [465.7, 1000.0, 5000.0] + data: + - [15.096679, 0.0, 0.0, 0.0, 0.0, -8.5662079e+04, -65.218419] + - [15.096679, 0.0, 0.0, 0.0, 0.0, -8.5662079e+04, -65.218419] +- name: ALF3(a) + composition: {Al: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 728.0] + data: + - [-3.0835272, 0.070350317, -1.2249405e-04, 7.6241362e-08, 1.5843687e-12, + -1.8294032e+05, 9.3570683] + - [-3.0835272, 0.070350317, -1.2249405e-04, 7.6241362e-08, 1.5843687e-12, + -1.8294032e+05, 9.3570683] +- name: ALF3(b) + composition: {Al: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [728.0, 1000.0, 2523.0] + data: + - [9.5034505, 5.1302509e-03, -3.7116764e-06, 1.2052357e-09, 0.0, -1.8469555e+05, + -47.736147] + - [10.41947, 2.3376501e-03, -8.8083077e-07, 2.8557883e-10, -3.4607263e-14, + -1.8492205e+05, -52.371402] +- name: ALF3(L) + composition: {Al: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.7998686e+05, -80.049103] + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.7998686e+05, -80.049103] +- name: ALI3(s) + composition: {Al: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 464.14] + data: + - [8.52416, 0.011257799, 1.6443005e-07, 0.0, 0.0, -3.9476666e+04, -28.344595] + - [8.52416, 0.011257799, 1.6443005e-07, 0.0, 0.0, -3.9476666e+04, -28.344595] +- name: ALI3(L) + composition: {Al: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [464.14, 1000.0, 5000.0] + data: + - [14.593456, 0.0, 0.0, 0.0, 0.0, -3.9163332e+04, -56.248322] + - [14.593456, 0.0, 0.0, 0.0, 0.0, -3.9163332e+04, -56.248322] +- name: ALN(s) + composition: {Al: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-1.5450031, 0.027632249, -4.3539464e-05, 3.3092666e-08, -9.8010524e-12, + -3.8688614e+04, 4.6492822] + - [4.0841212, 3.1881496e-03, -1.9029765e-06, 5.2523411e-10, -5.5133066e-14, + -3.9781843e+04, -22.190145] +- name: AL2O3(a) + composition: {Al: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2327.0] + data: + - [-4.9138309, 0.079398443, -1.3237918e-04, 1.044675e-07, -3.156633e-11, + -2.0262622e+05, 15.478073] + - [11.833666, 3.7708878e-03, -1.7863191e-07, -5.6008807e-10, 1.4076825e-13, + -2.0571131e+05, -63.599835] +- name: AL2O3(L) + composition: {Al: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [23.148241, 0.0, 0.0, 0.0, 0.0, -2.114052e+05, -138.60205] + - [23.148241, 0.0, 0.0, 0.0, 0.0, -2.114052e+05, -138.60205] +- name: AL2SiO5(an) + composition: {Al: 2, Si: 1, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-9.2866342, 0.1347672, -2.3237e-04, 1.8760919e-07, -5.7381483e-11, + -3.1327664e+05, 32.715859] + - [17.351742, 8.7438135e-03, -3.7084718e-06, 1.0688283e-09, -1.176395e-13, + -3.1794151e+05, -91.738744] +- name: AL6Si2O13(s) + composition: {Al: 6, Si: 2, O: 13} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-11.034671, 0.26675643, -4.1524763e-04, 3.1376972e-07, -9.2497597e-11, + -8.256587e+05, 32.254791] + - [45.238364, 0.027661424, -1.4675512e-05, 3.8885848e-09, -3.6660482e-13, + -8.3686417e+05, -237.39565] +- name: B(b) + composition: {B: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2350.0] + data: + - [-1.15931693, 0.0113777145, -1.06985988e-05, 2.76106443e-09, 7.31746996e-13, + -71.333921, 4.36439895] + - [1.83494094, 1.79198702e-03, -7.97879498e-07, 2.02764512e-10, -1.92028345e-14, + -783.202899, -10.6433298] +- name: B(L) + composition: {B: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: 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[-12.8470517, 0.0919581322, -8.10609436e-05, 3.2732284e-08, -5.01611948e-12, + -1.51109722e+05, 70.153615] +- name: Ba(cr) + composition: {Ba: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 1000.0] + data: + - [2.77334443, 2.03752236e-03, 0.0, 0.0, 0.0, -917.43381, -8.90970626] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ba(L) + composition: {Ba: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1000.0, 6000.0] + data: + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] + - [4.81086679, 0.0, 0.0, 0.0, 0.0, -992.062381, -20.0027571] +- name: BaBr2(s) + composition: {Ba: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1130.0] + data: + - [8.4982232, 2.5139224e-03, 2.4390658e-07, -2.969544e-10, 1.2874989e-13, + -9.3782241e+04, -31.312732] + - [8.2135924, 3.1143715e-03, -2.4011629e-07, 0.0, 0.0, -9.3684982e+04, + -29.771808] +- name: BaBr2(L) + composition: {Ba: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.610931, 0.0, 0.0, 0.0, 0.0, -9.2936418e+04, -53.916673] + - [12.610931, 0.0, 0.0, 0.0, 0.0, -9.2936418e+04, -53.916673] +- name: BaCL2(a) + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1198.0] + data: + - [7.7202472, 6.9224178e-03, -1.0960927e-05, 9.6991621e-09, -2.6198443e-12, + -1.0579202e+05, -30.768305] + - [11.096404, -1.1135002e-03, -8.1801937e-07, -2.3651376e-10, 1.832684e-12, + -1.0693777e+05, -48.926746] +- name: BaCL2(b) + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1235.0, 1000.0] + data: + - [14.895592, 0.0, 0.0, 0.0, 0.0, -1.0994135e+05, -75.272702] + - [14.895592, 0.0, 0.0, 0.0, 0.0, -1.0994135e+05, -75.272702] +- name: BaCL2(L) + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [13.083967, 0.0, 0.0, 0.0, 0.0, -1.0578059e+05, -60.818647] + - [13.083967, 0.0, 0.0, 0.0, 0.0, -1.0578059e+05, -60.818647] +- name: BaF2(a) + composition: {Ba: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1480.0] + data: + - [4.320329, 0.027626147, -5.9430348e-05, 6.0630147e-08, -2.2110793e-11, + -1.4745246e+05, -19.121916] + - [-2.8439288, -0.021997213, 4.4201061e-05, 5.582469e-09, -1.3906912e-11, + -1.3789919e+05, 44.472932] +- name: BaF2(b,c) + composition: {Ba: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1641.0, 1000.0] + data: + - [12.948094, 0.0, 0.0, 0.0, 0.0, -1.5033175e+05, -65.383663] + - [12.948094, 0.0, 0.0, 0.0, 0.0, -1.5033175e+05, -65.383663] +- name: BaF2(L) + composition: {Ba: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.006552, 0.0, 0.0, 0.0, 0.0, -1.4597715e+05, -56.701282] + - [12.006552, 0.0, 0.0, 0.0, 0.0, -1.4597715e+05, -56.701282] +- name: BaO(s) + composition: {Ba: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2286.0] + data: + - [3.9200067, 8.9115648e-03, -1.2531282e-05, 9.1868703e-09, -2.6129069e-12, + -6.7394369e+04, -15.842468] + - [5.5970566, 1.7242864e-03, -6.0249513e-07, 1.7400017e-10, -1.8594791e-14, + -6.7719687e+04, -23.848521] +- name: BaO(L) + composition: {Ba: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.3223737e+04, -36.818601] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.3223737e+04, -36.818601] +- name: BaO2H2(s) + composition: {Ba: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 681.15] + data: + - [-0.15429168, 0.075108738, -1.4915072e-04, 1.3462514e-07, -4.2715409e-11, + -1.1603552e+05, -3.1075078] + - [-0.15429168, 0.075108738, -1.4915072e-04, 1.3462514e-07, -4.2715409e-11, + -1.1603552e+05, -3.1075078] +- name: BaO2H2(L) + composition: {Ba: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [681.15, 1000.0, 5000.0] + data: + - [16.958833, 0.0, 0.0, 0.0, 0.0, -1.1797498e+05, -83.351611] + - [16.958833, 0.0, 0.0, 0.0, 0.0, -1.1797498e+05, -83.351611] +- name: BaS(s) + composition: {Ba: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [5.3658676, 1.2418284e-03, 3.980459e-06, -6.6215428e-09, 2.9678898e-12, + -5.743627e+04, -21.638102] + - [5.9096631, 1.1593561e-03, -1.927981e-07, 6.6609007e-11, -8.3280411e-15, + -5.7624538e+04, -24.710737] +- name: Be(a) + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 1543.0] + data: + - [-1.34774902, 0.0192340834, -3.54163423e-05, 3.08895143e-08, -1.00814744e-11, + -196.446005, 4.40835822] + - [0.806036468, 5.37325946e-03, -4.86241757e-06, 2.39834017e-09, -4.37186552e-13, + -410.525129, -4.79961716] +- name: Be(b) + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1563.0, 1000.0] + data: + - [3.60815009, 0.0, 0.0, 0.0, 0.0, -852.229192, -20.0291024] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Be(L) + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [3.54560882, 0.0, 0.0, 0.0, 0.0, 207.47558, -18.9534126] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BeAL2O4(s) + composition: {Be: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2146.0] + data: + - [-8.054738, 0.1135724, -1.8782728e-04, 1.4806857e-07, -4.4807278e-11, + -2.7798044e+05, 27.135719] + - [20.265559, -0.010466649, 2.3043954e-05, -1.5493683e-08, 3.602494e-12, + -2.8336301e+05, -107.47222] +- name: BeAL2O4(L) + composition: {Be: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [29.636291, 0.0, 0.0, 0.0, 0.0, -2.8056982e+05, -171.16954] + - [29.636291, 0.0, 0.0, 0.0, 0.0, -2.8056982e+05, -171.16954] +- name: BeBr2(s) + composition: {Be: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [5.8551058, 7.2991764e-03, 1.2678045e-06, -9.1781097e-09, 4.830677e-12, + -4.4840483e+04, -23.444886] + - [-2.2718329, 0.037185084, -4.3321639e-05, 2.3058006e-08, -4.5749641e-12, + -4.2971251e+04, 16.708869] +- name: BeCL2(s) + composition: {Be: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 688.0] + data: + - [3.0065745, 0.019539559, -4.8913605e-06, -2.9604158e-08, 2.3534861e-11, + -6.07221e+04, -12.579772] + - [3.0065745, 0.019539559, -4.8913605e-06, -2.9604158e-08, 2.3534861e-11, + -6.07221e+04, -12.579772] +- name: BeCL2(L) + composition: {Be: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [688.0, 1000.0, 5000.0] + data: + - [14.603719, 0.0, 0.0, 0.0, 0.0, -6.4498417e+04, -76.448784] + - [14.603719, 0.0, 0.0, 0.0, 0.0, -6.4498417e+04, -76.448784] +- name: BeF2(Lqz) + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 500.0] + data: + - [20.59377, -0.06639693, -1.2032398e-04, 8.9800555e-07, -9.6669264e-10, + -1.2693708e+05, -91.785113] + - [20.59377, -0.06639693, -1.2032398e-04, 8.9800555e-07, -9.6669264e-10, + -1.2693708e+05, -91.785113] +- name: BeF2(hqz) + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [500.0, 1000.0, 825.0] + data: + - [5.6965576, 4.0258358e-03, 0.0, 0.0, 0.0, -1.2528884e+05, -27.091389] + - [5.6965576, 4.0258358e-03, 0.0, 0.0, 0.0, -1.2528884e+05, -27.091389] +- name: BeF2(L) + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [825.0, 1000.0, 2000.0] + data: + - [7.7423361, -6.9680065e-04, 2.6743406e-06, 3.1262542e-09, -2.5456279e-12, + -1.254653e+05, -37.440304] + - [6.0489639, 4.3328498e-03, 1.8754403e-07, -3.6019482e-10, 9.1338822e-14, + -1.2511361e+05, -29.026248] +- name: BeI2(s) + composition: {Be: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 753.0] + data: + - [2.6772295, 0.026923092, -2.8895204e-05, 4.0076604e-09, 6.4051702e-12, + -2.4446968e+04, -7.5530919] + - [2.6772295, 0.026923092, -2.8895204e-05, 4.0076604e-09, 6.4051702e-12, + -2.4446968e+04, -7.5530919] +- name: BeI2(L) + composition: {Be: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [753.0, 1000.0, 5000.0] + data: + - [13.587196, 0.0, 0.0, 0.0, 0.0, -2.5993312e+04, -63.313573] + - [13.587196, 0.0, 0.0, 0.0, 0.0, -2.5993312e+04, -63.313573] +- name: BeO(a) + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2373.0] + data: + - [-3.06995225, 0.0322099414, -4.85141436e-05, 3.51263133e-08, -9.82600858e-12, + -7.3320234e+04, 11.4094979] + - [3.22375488, 4.89276244e-03, -3.05832591e-06, 9.91401433e-10, -1.23442571e-13, + -7.45140761e+04, -18.5239582] +- name: BeO(b) + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2821.22, 1000.0] + data: + - [12.3933471, -0.0103223075, 6.52733591e-06, -1.73093889e-09, 1.70986494e-13, + -7.8175961e+04, -70.5417631] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BeO(L) + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [9.56123164, 0.0, 0.0, 0.0, 0.0, -7.42016413e+04, -58.0635442] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: BeO2H2(b) + composition: {Be: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [-7.0168325, 0.083005654, -1.4152029e-04, 1.1421665e-07, -3.5105535e-11, + -1.0950711e+05, 26.616061] + - [-7.0168325, 0.083005654, -1.4152029e-04, 1.1421665e-07, -3.5105535e-11, + -1.0950711e+05, 26.616061] +- name: BeS(s) + composition: {Be: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.8730005, 0.038078704, -6.2506705e-05, 4.8904278e-08, -1.4638581e-11, + -2.8555182e+04, 11.842922] + - [3.4787036, 6.5106233e-03, -4.1314045e-06, 1.244993e-09, -1.3821947e-13, + -2.956653e+04, -17.391326] +- name: Be2C(s) + composition: {Be: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2400.0] + data: + - [4.437417, 2.5694538e-03, 0.0, 0.0, 0.0, -1.5507324e+04, -24.086121] + - [4.437417, 2.5694538e-03, 0.0, 0.0, 0.0, -1.5507324e+04, -24.086121] +- name: Be2C(L) + composition: {Be: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.070897, 0.0, 0.0, 0.0, 0.0, -1.4969641e+04, -65.775116] + - [11.070897, 0.0, 0.0, 0.0, 0.0, -1.4969641e+04, -65.775116] +- name: Br2(cr) + composition: {Br: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 265.9] + data: + - [9.12545994, -0.0826160881, 6.99861517e-04, -2.40843064e-06, 3.21106016e-09, + -3304.0882, -30.1727996] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Br2(L) + composition: {Br: 2} + thermo: + model: NASA7 + temperature-ranges: [265.9, 1000.0, 332.5] + data: + - [10.4252937, 0.111181227, -1.06856988e-03, 3.25976572e-06, -3.27490398e-09, + -3506.20403, -49.0757083] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: C(gr) + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [-0.310872072, 4.40353686e-03, 1.90394118e-06, -6.38546966e-09, 2.98964248e-12, + -108.650794, 1.11382953] + - [1.45571829, 1.71702216e-03, -6.97562786e-07, 1.35277032e-10, -9.67590652e-15, + -695.138814, -8.52583033] +- name: C6H6(L) + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [278.68, 1000.0, 500.0] + data: + - [63.6690229, -0.600534398, 2.6679281e-03, -5.06308828e-06, 3.63955562e-09, + -1670.85472, -243.891797] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: C7H8(L) + composition: {C: 7, H: 8} + thermo: + model: NASA7 + temperature-ranges: [178.15, 1000.0, 500.0] + data: + - [29.3676022, -0.194722686, 9.74773096e-04, -1.91472689e-06, 1.48097019e-09, + -4163.18442, -112.019966] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: C8H18(L),n-octa + composition: {C: 8, H: 18} + thermo: + model: NASA7 + temperature-ranges: [220.0, 1000.0, 300.0] + data: + - [71.413393, -0.5020795, 1.834199e-03, -2.0450165e-06, 0.0, -4.1243725e+04, + -277.2224] + - [71.413393, -0.5020795, 1.834199e-03, -2.0450165e-06, 0.0, -4.1243725e+04, + -277.2224] +- name: Jet-A(L) + composition: {C: 12, H: 23} + thermo: + model: NASA7 + temperature-ranges: [220.0, 1000.0, 550.0] + data: + - [19.049613, -0.016918532, 6.3022035e-04, -1.3336577e-06, 9.4335638e-10, + -4.4803964e+04, -67.6902] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ca(a) + composition: {Ca: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 716.0] + data: + - [3.03325649, -1.41800064e-03, 7.24487574e-06, -6.68790594e-09, 2.49903889e-12, + -893.310508, -12.0114288] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ca(b) + composition: {Ca: 1} + thermo: + model: NASA7 + temperature-ranges: [716.0, 1000.0, 1115.0] + data: + - [5.70111768, -5.8105649e-03, 4.02212518e-06, 0.0, 0.0, -1516.76361, + -26.0758134] + - [5.70111768, -5.8105649e-03, 4.02212518e-06, 0.0, 0.0, -1516.76361, + -26.0758134] +- name: Ca(L) + composition: {Ca: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.57032345, 0.0, 0.0, 0.0, 0.0, -982.243308, -21.1988643] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CaBr2(s) + composition: {Ca: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1015.0] + data: + - [5.2693394, 0.023697805, -4.9799909e-05, 4.6707224e-08, -1.5216097e-11, + -8.4447367e+04, -19.659445] + - [6.6299707, 4.028391e-03, 0.0, 0.0, 0.0, -8.3939674e+04, -22.523843] +- name: CaBr2(L) + composition: {Ca: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [13.587196, 0.0, 0.0, 0.0, 0.0, -8.5428738e+04, -63.151659] + - [13.587196, 0.0, 0.0, 0.0, 0.0, -8.5428738e+04, -63.151659] +- name: CaCO3(caL) + composition: {Ca: 1, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 1200.0] + data: + - [-1.76968953, 0.0618884685, -8.82380139e-05, 4.61909015e-08, -2.9872974e-12, + -1.46691812e+05, 6.32412532] + - [14.4388162, -1.39777807e-03, 2.04333103e-06, 0.0, 0.0, -1.5040071e+05, + -72.8445489] +- name: CaCL2(s) + composition: {Ca: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1045.0] + data: + - [6.3554675, 0.01378431, -2.4421403e-05, 1.955128e-08, -4.9534169e-12, + -9.8041783e+04, -26.814146] + - [8.7332408, 2.3955141e-04, 9.4467377e-07, 4.5851863e-10, -5.9749529e-14, + -9.830808e+04, -37.236667] +- name: CaCL2(L) + composition: {Ca: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.332141, 0.0, 0.0, 0.0, 0.0, -9.8023952e+04, -58.047468] + - [12.332141, 0.0, 0.0, 0.0, 0.0, -9.8023952e+04, -58.047468] +- name: CaF2(a) + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1424.0] + data: + - [-0.391537176, 0.0574664742, -1.30834259e-04, 1.32738284e-07, -4.81641634e-11, + -1.48963614e+05, -1.91796873] + - [1.03439908, 0.0218402489, -2.04796113e-05, 1.03381996e-08, -1.91843768e-12, + -1.48010445e+05, -2.08048925] +- name: CaF2(b) + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1691.0, 1000.0] + data: + - [14.2866105, -1.10249437e-03, 1.41775401e-06, -2.81232082e-10, 0.0, + -1.5545332e+05, -79.186636] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CaF2(L) + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [12.016814, 0.0, 0.0, 0.0, 0.0, -1.47908292e+05, -60.4927984] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CaO(s) + composition: {Ca: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3200.0] + data: + - [1.6937688, 0.018149663, -2.8372609e-05, 2.0513539e-08, -5.5175768e-12, + -7.7482769e+04, -9.3710081] + - [5.6557517, 1.0165439e-03, -2.5576899e-07, 5.4514395e-11, -4.257995e-15, + -7.8238381e+04, -28.223372] +- name: CaO(L) + composition: {Ca: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -7.1179292e+04, -38.083948] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -7.1179292e+04, -38.083948] +- name: CaO2H2(s) + composition: {Ca: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [-0.74022767, 0.067566468, -1.3191281e-04, 1.1989068e-07, -4.0613045e-11, + -1.2043543e+05, -1.0097075] + - [-0.74022767, 0.067566468, -1.3191281e-04, 1.1989068e-07, -4.0613045e-11, + -1.2043543e+05, -1.0097075] +- name: CaS(s) + composition: {Ca: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [4.6475558, 4.9315516e-03, -5.5308903e-06, 3.0663959e-09, -6.078561e-13, + -5.8477047e+04, -20.92271] + - [5.6530519, 1.3625874e-03, -7.2781176e-07, 2.4989763e-10, -3.0968126e-14, + -5.8710341e+04, -25.906395] +- name: CaSO4(s) + composition: {Ca: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [8.4441905, 0.011876215, 0.0, 0.0, 0.0, -1.7553242e+05, -38.820134] + - [8.4441905, 0.011876215, 0.0, 0.0, 0.0, -1.7553242e+05, -38.820134] +- name: Cr(cr) + composition: {Cr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 311.5] + data: + - [7.84826024, -0.11627602, 8.12369251e-04, -2.30807086e-06, 2.35328142e-09, + -898.013946, -27.5733139] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Cr(L) + composition: {Cr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.73028477, 0.0, 0.0, 0.0, 0.0, 575.359221, -24.5318309] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CrN(s) + composition: {Cr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2500.0] + data: + - [9.7152904, -0.023775372, 5.2561015e-05, -4.8390747e-08, 1.6270757e-11, + -1.6323422e+04, -45.73005] + - [5.6944539, 5.301169e-04, 2.2705829e-07, -8.1483254e-11, 1.0803796e-14, + -1.5836002e+04, -28.131704] +- name: Cr2N(s) + composition: {Cr: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2500.0] + data: + - [2.0303388, 0.034006441, -6.1524946e-05, 5.3142548e-08, -1.6769521e-11, + -1.6768313e+04, -11.600698] + - [8.0984185, 1.8533611e-03, 1.4227306e-06, -5.589639e-10, 6.930711e-14, + -1.7684801e+04, -39.147472] +- name: Cr2O3(s) + composition: {Cr: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2603.0] + data: + - [29.332773, -0.10207385, 2.3601103e-04, -2.2578019e-07, 7.7799289e-11, + -1.4240406e+05, -135.74281] + - [14.012235, 1.3823978e-03, -2.3779226e-07, 1.6995085e-10, -3.7705857e-14, + -1.4098217e+05, -71.101569] +- name: Cr2O3(L) + composition: {Cr: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.3369498e+05, -99.96147] + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.3369498e+05, -99.96147] +- name: Cs(cr) + composition: {Cs: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1000.0, 301.59] + data: + - [3.31157194, -9.67974793e-03, 1.19926576e-04, -5.20608084e-07, 8.33415927e-10, + -980.844435, -8.10866871] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Cs(L) + composition: {Cs: 1} + thermo: + model: NASA7 + temperature-ranges: [301.59, 1000.0, 2000.0] + data: + - [3.2035813, 6.53560206e-03, -1.88609302e-05, 1.8826249e-08, -6.10371782e-12, + -861.341855, -8.43100388] + - [5.11512955, -3.83970291e-03, 2.01555257e-06, 3.64202599e-10, -5.43974501e-14, + -1138.41767, -17.0567624] +- name: CsCL(a) + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 743.0] + data: + - [5.54534, 2.3805834e-03, 8.357033e-07, -9.957164e-10, 3.8054803e-13, + -5.5026535e+04, -20.16426] + - [5.54534, 2.3805834e-03, 8.357033e-07, -9.957164e-10, 3.8054803e-13, + -5.5026535e+04, -20.16426] +- name: CsCL(b) + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [743.0, 1000.0, 918.0] + data: + - [8.1610737, -1.7623568e-03, -2.2508516e-07, 3.9307317e-09, -2.3452341e-12, + -5.5480431e+04, -33.941396] + - [8.1610737, -1.7623568e-03, -2.2508516e-07, 3.9307317e-09, -2.3452341e-12, + -5.5480431e+04, -33.941396] +- name: CsCL(L) + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [918.0, 1000.0, 5000.0] + data: + - [9.3097452, 0.0, 0.0, 0.0, 0.0, -5.5031161e+04, -40.810133] + - [9.3097452, 0.0, 0.0, 0.0, 0.0, -5.5031161e+04, -40.810133] +- name: CsF(s) + composition: {Cs: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 976.0] + data: + - [5.6489993, 1.8711398e-03, 6.6242382e-07, -6.3084871e-10, 1.8692339e-13, + -6.8485102e+04, -22.149959] + - [5.6489993, 1.8711398e-03, 6.6242382e-07, -6.3084871e-10, 1.8692339e-13, + -6.8485102e+04, -22.149959] +- name: CsF(L) + composition: {Cs: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [976.0, 1000.0, 5000.0] + data: + - [8.9071617, 0.0, 0.0, 0.0, 0.0, -6.8066817e+04, -39.912774] + - [8.9071617, 0.0, 0.0, 0.0, 0.0, -6.8066817e+04, -39.912774] +- name: CsOH(a) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 410.0] + data: + - [5.88946051, 6.13189982e-03, 8.60763952e-06, -1.20614689e-08, 0.0, + -5.22010341e+04, -23.7840127] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CsOH(b) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [410.0, 1000.0, 493.0] + data: + - [4.92104624, 0.0100655116, 0.0, 0.0, 0.0, -5.18660681e+04, -18.7438113] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CsOH(c) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [493.0, 1000.0, 588.0] + data: + - [10.0644544, 0.0, 0.0, 0.0, 0.0, -5.2448865e+04, -44.1931478] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CsOH(L) + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [588.0, 1000.0, 6000.0] + data: + - [9.812843, 0.0, 0.0, 0.0, 0.0, -5.17524722e+04, -41.6559605] + - [9.812843, 0.0, 0.0, 0.0, 0.0, -5.17524722e+04, -41.6559605] +- name: Cs2SO4(II) + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 940.0] + data: + - [-2.9789307, 0.12650884, -2.9553206e-04, 3.3207308e-07, -1.3104991e-10, + -1.7623352e+05, 15.185747] + - [-2.9789307, 0.12650884, -2.9553206e-04, 3.3207308e-07, -1.3104991e-10, + -1.7623352e+05, 15.185747] +- name: Cs2SO4(I) + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [940.0, 1000.0, 1278.0] + data: + - [4.7349836, 0.0186196, 0.0, 0.0, 0.0, -1.7154139e+05, 0.13737046] + - [-0.027232722, 0.031354036, -1.1300531e-05, 3.3283108e-09, 0.0, -1.7021163e+05, + 24.839988] +- name: Cs2SO4(L) + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [24.859198, 0.0, 0.0, 0.0, 0.0, -1.7776198e+05, -116.65744] + - [24.859198, 0.0, 0.0, 0.0, 0.0, -1.7776198e+05, -116.65744] +- name: Cu(cr) + composition: {Cu: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1358.0] + data: + - [1.76672074, 7.34699432e-03, -1.5471296e-05, 1.50539591e-08, -5.24861335e-12, + -743.882087, -7.70454044] + - [3.4200891, -1.61201394e-03, 3.05145917e-06, -2.11162788e-09, 6.99858397e-13, + -990.295636, -15.1932294] +- name: Cu(L) + composition: {Cu: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [3.94491076, 0.0, 0.0, 0.0, 0.0, -210.634669, -18.3585676] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: CuF(s) + composition: {Cu: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [4.4421288, 7.9669076e-03, -7.2807311e-06, 2.7637773e-09, -2.7318842e-13, + -3.5336168e+04, -19.58517] + - [5.3215506, 4.8549832e-03, -3.5440048e-06, 1.1109023e-09, -1.2453716e-13, + -3.5521715e+04, -23.902643] +- name: CuF2(s) + composition: {Cu: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1109.0] + data: + - [4.3873676, 0.014397109, -8.6213497e-06, -1.9830446e-09, 2.689674e-12, + -6.6685585e+04, -19.580561] + - [2.3557676, 0.014913508, -6.3995193e-06, 0.0, 0.0, -6.5610622e+04, + -7.1626757] +- name: CuF2(L) + composition: {Cu: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.077507, 0.0, 0.0, 0.0, 0.0, -6.3487998e+04, -56.73037] + - [12.077507, 0.0, 0.0, 0.0, 0.0, -6.3487998e+04, -56.73037] +- name: CuO(s) + composition: {Cu: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [0.88403866, 0.024158852, -4.3894142e-05, 3.7586181e-08, -1.2088275e-11, + -1.9788382e+04, -5.472388] + - [5.0258124, 2.5424077e-03, -1.3768294e-06, 5.3492831e-10, -7.9664281e-14, + -2.0433281e+04, -24.376695] +- name: CuO2H2(s) + composition: {Cu: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [10.451185, 1.3458205e-03, 8.6602339e-06, -6.8092349e-09, 7.4435859e-13, + -5.7406865e+04, -47.238803] + - [8.6730787, 0.010385762, -4.6994841e-06, -5.0292513e-10, 5.359316e-13, + -5.7230382e+04, -39.366161] +- name: CuSO4(s) + composition: {Cu: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [3.3019166, 0.037012321, -2.8990804e-05, 4.5314045e-09, 2.6388445e-12, + -9.4993621e+04, -15.465878] + - [11.314536, 0.014050352, -1.0063568e-05, 3.7204221e-09, -5.2805914e-13, + -9.6998208e+04, -56.25469] +- name: Cu2O(s) + composition: {Cu: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1516.72] + data: + - [3.3832466, 0.022954176, -3.9542304e-05, 3.4020401e-08, -1.1043809e-11, + -2.2273157e+04, -13.530713] + - [14.755641, -0.015876657, 1.4971193e-05, -4.4840264e-09, 4.0556005e-13, + -2.5065068e+04, -70.541877] +- name: Cu2O(L) + composition: {Cu: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.01712, 0.0, 0.0, 0.0, 0.0, -1.9252387e+04, -56.886866] + - [12.01712, 0.0, 0.0, 0.0, 0.0, -1.9252387e+04, -56.886866] +- name: Cu2O5S(s) + composition: {Cu: 2, O: 5, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [2.5257178, 0.072205958, -9.7855665e-05, 6.5432499e-08, -1.6744453e-11, + -1.1478646e+05, -13.196112] + - [16.011634, 0.019424668, -1.8448251e-05, 1.1187204e-08, -2.6111983e-12, + -1.176162e+05, -78.727489] +- name: Fe(a) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1042.0] + data: + - [2.41337476, -1.57780744e-03, 2.14701339e-05, -3.80171438e-08, 2.20426984e-11, + -774.380998, -10.6560296] + - [4690.80173, -9.90659991, 2.69427446e-03, 5.54445321e-06, -3.01659823e-09, + -1.41547586e+06, -2.49294387e+04] +- name: Fe(c) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1665.0, 1000.0] + data: + - [61.010999, -0.160945061, 1.68369493e-04, -7.74563702e-08, 1.3309129e-11, + -1.65335454e+04, -313.710668] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Fe(d) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1809.0, 1000.0] + data: + - [-435.904698, 0.768489448, -4.46898892e-04, 8.67070913e-08, 0.0, 1.87925534e+05, + 2450.57619] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Fe(L) + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.53538332, 0.0, 0.0, 0.0, 0.0, -1274.28941, -29.4772271] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: FeC5O5(L) + composition: {Fe: 1, C: 5, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [28.11845, 0.0, 0.0, 0.0, 0.0, -1.0052483e+05, -119.66541] + - [28.11845, 0.0, 0.0, 0.0, 0.0, -1.0052483e+05, -119.66541] +- name: FeCL2(s) + composition: {Fe: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 950.0] + data: + - [7.1122271, 0.011086953, -1.7072742e-05, 1.3515817e-08, -4.1365036e-12, + -4.3600985e+04, -28.994055] + - [7.1122271, 0.011086953, -1.7072742e-05, 1.3515817e-08, -4.1365036e-12, + -4.3600985e+04, -28.994055] +- name: FeCL2(L) + composition: {Fe: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [950.0, 1000.0, 5000.0] + data: + - [12.288863, 0.0, 0.0, 0.0, 0.0, -4.1109821e+04, -53.193057] + - [12.288863, 0.0, 0.0, 0.0, 0.0, -4.1109821e+04, -53.193057] +- name: FeCL3(s) + composition: {Fe: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 577.0] + data: + - [-7.39556855, 0.202608434, -8.44505923e-04, 1.59286602e-06, -1.07989321e-09, + -5.00144664e+04, 24.4450935] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: FeCL3(L) + composition: {Fe: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [577.0, 1000.0, 6000.0] + data: + - [16.103127, 0.0, 0.0, 0.0, 0.0, -4.84135278e+04, -67.575899] + - [16.103127, 0.0, 0.0, 0.0, 0.0, -4.84135278e+04, -67.575899] +- name: FeO(s) + composition: {Fe: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1650.0] + data: + - [5.3195475, 2.2096591e-03, 1.0721775e-06, -2.7929729e-09, 1.3320733e-12, + -3.4407165e+04, -23.686034] 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-6.8192838e-09, 2.3276907e-12, + -1.0321336e+05, -37.93402] +- name: FeS(a) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 411.0] + data: + - [18.977627, -0.10954282, 2.2186016e-04, 0.0, 0.0, -1.4995242e+04, + -78.125435] + - [18.977627, -0.10954282, 2.2186016e-04, 0.0, 0.0, -1.4995242e+04, + -78.125435] +- name: FeS(b) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [411.0, 1000.0, 598.0] + data: + - [8.7028505, 0.0, 0.0, 0.0, 0.0, -1.4689738e+04, -42.082102] + - [8.7028505, 0.0, 0.0, 0.0, 0.0, -1.4689738e+04, -42.082102] +- name: FeS(c) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [598.0, 1000.0, 1463.0] + data: + - [9.3724176, 9.4162059e-04, -1.5829864e-05, 1.8380881e-08, -5.7707067e-12, + -1.4581685e+04, -45.141516] + - [-2.6830483, 0.036765104, -5.2182274e-05, 3.160717e-08, -6.4126041e-12, + -1.1498684e+04, 16.239124] +- name: FeS(L) + composition: {Fe: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5232806, 0.0, 0.0, 0.0, 0.0, -1.0164237e+04, -31.97093] + - [7.5232806, 0.0, 0.0, 0.0, 0.0, -1.0164237e+04, -31.97093] +- name: FeSO4(s) + composition: {Fe: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [3.5057684, 0.037029701, -2.9033531e-05, 4.5778589e-09, 2.6202087e-12, + -1.141625e+05, -15.223241] + - [11.608929, 0.013804697, -9.812638e-06, 3.6087811e-09, -5.0976279e-13, + -1.1619186e+05, -56.477817] +- name: FeS2(s) + composition: {Fe: 1, S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1400.0] + data: + - [0.40345663, 0.042674684, -8.4030626e-05, 7.6301441e-08, -2.5432316e-11, + -2.2045927e+04, -5.5456393] + - [-88.51532, 0.32748931, -4.1057439e-04, 2.2928146e-07, -4.7764415e-11, + -465.12476, 441.73045] +- name: Fe2O3(s) + composition: {Fe: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2500.0] + data: + - [-7.7037843, 0.13647471, -3.2905655e-04, 3.8150478e-07, -1.6310285e-10, + -1.0080076e+05, 25.292085] + - [40.49753, -0.046131596, 3.1826406e-05, -8.9226331e-09, 8.4655417e-13, + -1.1317627e+05, -216.35088] +- name: Fe2S3O12(s) + composition: {Fe: 2, S: 3, O: 12} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [11.116955, 0.083706778, -4.1365075e-05, -2.5279222e-08, 2.1041435e-11, + -3.1729782e+05, -49.28875] + - [39.114438, 0.011796327, -3.3871014e-08, -2.2970399e-09, 6.4101986e-13, + -3.2478262e+05, -194.00429] +- name: Fe3O4(s) + composition: {Fe: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [36.198148, -0.17437976, 5.2475673e-04, -5.4238219e-07, 1.7996202e-10, + -1.413873e+05, -155.56683] + - [24.13372, 4.1592226e-05, -2.6331492e-08, 6.6035094e-12, -5.692468e-16, + -1.4121052e+05, -120.06412] +- name: H2O(s) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 273.15] + data: + - [5.2967797, -0.0675749247, 5.16942109e-04, -1.4385336e-06, 1.52564794e-09, + -3.62266557e+04, -17.9220428] +- name: H2O(L) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [273.15, 600.0] + data: + - [72.5575005, -0.662445402, 2.56198746e-03, -4.36591923e-06, 2.78178981e-09, + -4.18865499e+04, -288.280137] +- name: H2SO4(L) + composition: {H: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0] + data: + - [9.9421525, 0.021786369, 3.4974458e-06, -3.3548857e-09, 1.1699586e-12, + -1.0185979e+05, -44.398695] +- name: Hg(cr) + composition: {Hg: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 234.29] + data: + - [2.43103385, 4.24646658e-03, 0.0, 0.0, 0.0, -1178.86806, -7.11248114] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Hg(L) + composition: {Hg: 1} + thermo: + model: NASA7 + temperature-ranges: [234.29, 1000.0, 2000.0] + data: + - [3.79685248, -2.09026109e-03, 2.22267107e-06, -1.08605655e-10, 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7.116057e-03, -1.4896996e-06, -4.4913548e-09, 2.5937924e-12, + -1.223327e+04, -13.037185] +- name: I2(cr) + composition: {I: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 386.75] + data: + - [-10.5757713, 0.226905653, -1.12461645e-03, 2.41678452e-06, -1.84901377e-09, + -899.721615, 38.8598964] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: I2(L) + composition: {I: 2} + thermo: + model: NASA7 + temperature-ranges: [386.75, 1000.0, 6000.0] + data: + - [9.56821268, 0.0, 0.0, 0.0, 0.0, -1204.51948, -36.3733927] + - [9.56821268, 0.0, 0.0, 0.0, 0.0, -1204.51948, -36.3733927] +- name: K(cr) + composition: {K: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 336.86] + data: + - [-2.08951123, 0.0616320193, -2.40731903e-04, 3.27255823e-07, 0.0, + -636.098059, 9.1173691] +- name: K(L) + composition: {K: 1} + thermo: + model: NASA7 + temperature-ranges: [336.86, 1000.0, 2200.0] + data: + - [4.22910563, -7.06885543e-04, -2.12965848e-06, 3.3622727e-09, -1.05902602e-12, 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4.7310182e-06, 7.0152537e-09, -5.5146098e-12, + -5.2747066e+04, -10.1448] +- name: KCL(L) + composition: {K: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.8518064, 0.0, 0.0, 0.0, 0.0, -5.3369478e+04, -40.010059] + - [8.8518064, 0.0, 0.0, 0.0, 0.0, -5.3369478e+04, -40.010059] +- name: KF(s) + composition: {K: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1131.0] + data: + - [4.9843972, 3.594319e-03, -1.7696401e-06, -4.8106141e-10, 1.028073e-12, + -7.0018149e+04, -21.384504] + - [9.4627782, -6.4057512e-03, 6.3913262e-08, 7.5949589e-09, -3.3598104e-12, + -7.1249107e+04, -44.831804] +- name: KF(L) + composition: {K: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.6555469, 0.0, 0.0, 0.0, 0.0, -6.9268025e+04, -41.179932] + - [8.6555469, 0.0, 0.0, 0.0, 0.0, -6.9268025e+04, -41.179932] +- name: KHF2(a) + composition: {K: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 469.85] + data: + - [-9.1298498, 0.086618889, 4.3904412e-05, -6.6867599e-07, 8.0454163e-10, + -1.1258259e+05, 41.0828] + - [-9.1298498, 0.086618889, 4.3904412e-05, -6.6867599e-07, 8.0454163e-10, + -1.1258259e+05, 41.0828] +- name: KHF2(b) + composition: {K: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [469.85, 1000.0, 511.95] + data: + - [12.057378, 0.0, 0.0, 0.0, 0.0, -1.1457126e+05, -54.17014] + - [12.057378, 0.0, 0.0, 0.0, 0.0, -1.1457126e+05, -54.17014] +- name: KHF2(L) + composition: {K: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [511.95, 1000.0, 6000.0] + data: + - [12.580737, 0.0, 0.0, 0.0, 0.0, -1.1404309e+05, -55.879915] + - [12.580737, 0.0, 0.0, 0.0, 0.0, -1.1404309e+05, -55.879915] +- name: KOH(a) + composition: {K: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 516.0] + data: + - [6.4400977, 1.1310168e-03, 1.5073272e-05, -1.4906119e-08, 1.0556325e-11, + -5.3161898e+04, -28.098853] 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-6.7588149e-12, + -1.4577844e+05, -110.48665] +- name: K2CO3(L) + composition: {K: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [25.161469, 0.0, 0.0, 0.0, 0.0, -1.4740138e+05, -131.1073] + - [25.161469, 0.0, 0.0, 0.0, 0.0, -1.4740138e+05, -131.1073] +- name: K2O(s) + composition: {K: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2000.0] + data: + - [0.443039872, 0.0620637705, -1.36231073e-04, 1.36376972e-07, -4.9016386e-11, + -4.56125862e+04, -4.7590347] + - [7.1870264, 9.11492365e-03, -4.1806688e-06, 1.79898267e-09, -2.83941251e-13, + -4.60009426e+04, -31.7449802] +- name: K2O2(s) + composition: {K: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2000.0] + data: + - [8.82674208, 0.0132621264, -1.11439578e-05, 1.09588563e-08, -4.24101605e-12, + -6.27735254e+04, -40.2514321] + - [10.4816299, 6.90861807e-03, 4.86567038e-07, -2.54902723e-10, 4.08386186e-14, + -6.31814318e+04, -48.4772902] +- name: K2S(1) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1050.0] + data: + - [31.364431, -0.18810663, 5.6005727e-04, -6.9703555e-07, 3.1249094e-10, + -4.9997406e+04, -128.10455] + - [-74.849337, 0.093619796, 0.0, 0.0, 0.0, -9721.7939, 449.67393] +- name: K2S(2) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1100.0, 1000.0] + data: + - [156.42816, -0.12664444, 0.0, 0.0, 0.0, -1.3114419e+05, -927.94275] + - [156.42816, -0.12664444, 0.0, 0.0, 0.0, -1.3114419e+05, -927.94275] +- name: K2S(3) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1221.0, 1000.0] + data: + - [17.119867, 0.0, 0.0, 0.0, 0.0, -5.4524953e+04, -91.666511] + - [17.119867, 0.0, 0.0, 0.0, 0.0, -5.4524953e+04, -91.666511] +- name: K2S(L) + composition: {K: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.142927, 0.0, 0.0, 0.0, 0.0, -4.6520349e+04, -54.716043] + - [12.142927, 0.0, 0.0, 0.0, 0.0, -4.6520349e+04, -54.716043] +- name: K2SO4(a) + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 857.0] + data: + - [1.7026526, 0.084709714, -1.7632573e-04, 1.9282803e-07, -7.647089e-11, + -1.7598087e+05, -7.5631951] + - [1.7026526, 0.084709714, -1.7632573e-04, 1.9282803e-07, -7.647089e-11, + -1.7598087e+05, -7.5631951] +- name: K2SO4(b) + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [857.0, 1000.0, 1342.0] + data: + - [13.807177, 9.673059e-03, 4.5658551e-08, 0.0, 0.0, -1.7585326e+05, + -58.441296] + - [-290.19866, 1.0569631, -1.3475299e-03, 7.6766576e-07, -1.633744e-10, + -1.0554214e+05, 1453.0094] +- name: K2SO4(L) + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [24.230499, 0.0, 0.0, 0.0, 0.0, -1.7695519e+05, -117.40222] + - [24.230499, 0.0, 0.0, 0.0, 0.0, -1.7695519e+05, -117.40222] +- name: Li(cr) + composition: {Li: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 453.69] + data: + - [0.610909942, 0.0141041217, -1.7495817e-05, -3.33741023e-08, 7.76629665e-11, + -625.121208, -3.26449947] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Li(L) + composition: {Li: 1} + thermo: + model: NASA7 + temperature-ranges: [453.69, 1000.0, 3000.0] + data: + - [4.62266638, -4.06164205e-03, 5.9166617e-06, -4.24960085e-09, 1.23517473e-12, + -958.811267, -21.2778501] + - [3.89314223, -8.42787696e-04, 4.45546328e-07, -3.65337454e-11, 3.8927922e-15, + -822.019556, -17.8183077] +- name: LiALO2(s) + composition: {Li: 1, Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1973.0] + data: + - [-5.2841156, 0.078452587, -1.4541578e-04, 1.2462958e-07, -4.0113705e-11, + -1.4381831e+05, 18.576733] + - [8.5440894, 6.4886791e-03, -4.0863969e-06, 1.5471466e-09, -2.2495038e-13, + -1.459815e+05, -44.590618] +- name: LiALO2(L) + composition: {Li: 1, Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.4165839e+05, -80.993767] + - [15.096679, 0.0, 0.0, 0.0, 0.0, -1.4165839e+05, -80.993767] +- name: LiCL(s) + composition: {Li: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 883.0] + data: + - [4.1095245, 8.1981003e-03, -1.1541874e-05, 1.0585386e-08, -3.6457022e-12, + -5.0608266e+04, -18.298894] + - [4.1095245, 8.1981003e-03, -1.1541874e-05, 1.0585386e-08, -3.6457022e-12, + -5.0608266e+04, -18.298894] +- name: LiCL(L) + composition: {Li: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [883.0, 1000.0, 2000.0] + data: + - [10.383028, -4.7179699e-03, -1.6138317e-06, 8.0807174e-09, -4.4459493e-12, + -5.053912e+04, -49.92196] + - [8.2149477, 5.6391361e-04, -1.7350331e-06, 7.6595008e-10, -1.2378477e-13, + -5.0007322e+04, -38.808961] +- name: LiF(s) + composition: {Li: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1121.3] + data: + - [1.7694325, 0.017505224, -2.8038751e-05, 2.2893385e-08, -6.9633658e-12, + -7.5299278e+04, -9.9478057] + - [5.5405738, -1.342108e-04, 1.7825606e-06, 8.8996444e-10, -9.1296654e-13, + -7.5900365e+04, -27.447276] +- name: LiF(L) + composition: {Li: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.7195401, 0.0, 0.0, 0.0, 0.0, -7.4304347e+04, -38.815487] + - [7.7195401, 0.0, 0.0, 0.0, 0.0, -7.4304347e+04, -38.815487] +- name: LiH(s) + composition: {Li: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 961.8] + data: + - [0.38611812, 0.012127957, -8.6900336e-06, 5.6311555e-09, -1.2693483e-12, + -1.1486991e+04, -3.0654575] + - [0.38611812, 0.012127957, -8.6900336e-06, 5.6311555e-09, -1.2693483e-12, + -1.1486991e+04, -3.0654575] +- name: LiH(L) + composition: {Li: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [961.8, 1000.0, 5000.0] + data: + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -1.1581826e+04, -40.047278] + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -1.1581826e+04, -40.047278] +- name: LiOH(s) + composition: {Li: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 744.3] + data: + - [0.63227797, 0.025340538, -2.789795e-05, 8.6925893e-09, 4.1499894e-12, + -5.941268e+04, -4.8382697] + - [0.63227797, 0.025340538, -2.789795e-05, 8.6925893e-09, 4.1499894e-12, + -5.941268e+04, -4.8382697] +- name: LiOH(L) + composition: {Li: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [744.3, 1000.0, 5000.0] + data: + - [10.474218, 0.0, 0.0, 0.0, 0.0, -6.0185671e+04, -53.89714] + - [10.474218, 0.0, 0.0, 0.0, 0.0, -6.0185671e+04, -53.89714] +- name: Li2O(s) + composition: {Li: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1843.0] + data: + - [-0.31727239, 0.036149356, -5.5455921e-05, 4.1796437e-08, -1.1804048e-11, + -7.3106196e+04, -2.288833] + - [4.2774776, 7.8521672e-03, -5.222509e-07, -1.7864426e-09, 5.3961035e-13, + -7.3396278e+04, -21.765497] +- name: Li2O(L) + composition: {Li: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.076931, 0.0, 0.0, 0.0, 0.0, -7.1337921e+04, -65.174974] + - [12.076931, 0.0, 0.0, 0.0, 0.0, -7.1337921e+04, -65.174974] +- name: Li2SO4(a) + composition: {Li: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 848.0] + data: + - [-4.13873597, 0.106940568, -2.09346052e-04, 2.12892822e-07, -8.01625106e-11, + -1.74806776e+05, 12.9835773] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Li2SO4(b) + composition: {Li: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [848.0, 1000.0, 1132.0] + data: + - [25.7954812, -2.84625052e-04, 1.53301129e-07, 0.0, 0.0, -1.80308445e+05, + -136.312168] + - [26.1026513, -8.29304728e-04, 3.90810735e-07, 0.0, 0.0, -1.80422445e+05, + -138.008099] +- name: Li2SO4(L) + composition: {Li: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [24.6579132, 0.0, 0.0, 0.0, 0.0, -1.78097798e+05, -127.626158] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Li3N(s) + composition: {Li: 3, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1300.0] + data: + - [2.9225558, 0.028598702, -3.5336947e-05, 3.1861985e-08, -1.1093501e-11, + -2.1678029e+04, -16.331057] + - [5.4422503, 0.013477737, -1.9422322e-06, -2.4960109e-11, 0.0, -2.2015776e+04, + -27.457275] +- name: Mg(cr) + composition: {Mg: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 923.0] + data: + - [1.47884944, 9.27430526e-03, -1.95050788e-05, 1.98215527e-08, -7.04927374e-12, + -716.649299, -6.57222695] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Mg(L) + composition: {Mg: 1} + thermo: + model: NASA7 + temperature-ranges: [923.0, 1000.0, 6000.0] + data: + - [4.12531827, 0.0, 0.0, 0.0, 0.0, -658.934341, -19.3786894] + - [4.12531827, 0.0, 0.0, 0.0, 0.0, -658.934341, -19.3786894] +- name: MgAL2O4(s) + composition: {Mg: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2408.0] + data: + - [-6.3912625, 0.1171886, -2.1325178e-04, 1.8277405e-07, -5.8831991e-11, + -2.7827141e+05, 20.132701] + - [14.697679, 9.3304797e-03, -3.5522598e-06, 1.155053e-09, -1.4334531e-13, + -2.8166411e+05, -76.668685] +- name: MgAL2O4(L) + composition: {Mg: 1, Al: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [26.419188, 0.0, 0.0, 0.0, 0.0, -2.6883536e+05, -141.98581] + - [26.419188, 0.0, 0.0, 0.0, 0.0, -2.6883536e+05, -141.98581] +- name: MgBr2(s) + composition: {Mg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 984.0] + data: + - [5.1966422, 0.020670253, -3.7253939e-05, 3.1937564e-08, -9.9507016e-12, + -6.5252616e+04, -20.28891] + - [5.1966422, 0.020670253, -3.7253939e-05, 3.1937564e-08, -9.9507016e-12, + -6.5252616e+04, -20.28891] +- name: MgBr2(L) + composition: {Mg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [984.0, 1000.0, 5000.0] + data: + - [12.580737, 0.0, 0.0, 0.0, 0.0, -6.3962982e+04, -56.25546] + - [12.580737, 0.0, 0.0, 0.0, 0.0, -6.3962982e+04, -56.25546] +- name: MgCO3(s) + composition: {Mg: 1, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [1.3491924, 0.036934112, -4.4492952e-05, 3.1815906e-08, -9.75453e-12, + -1.3541685e+05, -9.0618732] + - [1.3491924, 0.036934112, -4.4492952e-05, 3.1815906e-08, -9.75453e-12, + -1.3541685e+05, -9.0618732] +- name: MgCL2(s) + composition: {Mg: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 987.0] + data: + - [5.4491296, 0.016745224, -2.5956907e-05, 1.9111573e-08, -5.1059014e-12, + -7.9343894e+04, -24.261084] + - [5.4491296, 0.016745224, -2.5956907e-05, 1.9111573e-08, -5.1059014e-12, + -7.9343894e+04, -24.261084] +- name: MgCL2(L) + composition: {Mg: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [987.0, 1000.0, 5000.0] + data: + - [11.071048, 0.0, 0.0, 0.0, 0.0, -7.6294618e+04, -48.972588] + - [11.071048, 0.0, 0.0, 0.0, 0.0, -7.6294618e+04, -48.972588] +- name: MgF2(s) + composition: {Mg: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1536.0] + data: + - [1.603611, 0.031794486, -5.2685798e-05, 4.1587706e-08, -1.2619495e-11, + -1.3672034e+05, -9.7323171] + - [-2.1022427, 0.035024228, -3.9749893e-05, 2.0461859e-08, -3.953441e-12, + -1.3539308e+05, 11.044555] +- name: MgF2(L) + composition: {Mg: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.416767, 0.0, 0.0, 0.0, 0.0, -1.340841e+05, -57.425069] + - [11.416767, 0.0, 0.0, 0.0, 0.0, -1.340841e+05, -57.425069] +- name: MgI2(s) + composition: {Mg: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 907.0] + data: + - [6.7017159, 0.011697022, -1.6836308e-05, 1.3143809e-08, -4.0099957e-12, + -4.6527761e+04, -25.432043] + - [6.7017159, 0.011697022, -1.6836308e-05, 1.3143809e-08, -4.0099957e-12, + -4.6527761e+04, -25.432043] +- name: MgI2(L) + composition: {Mg: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [907.0, 1000.0, 5000.0] + data: + - [12.077507, 0.0, 0.0, 0.0, 0.0, -4.552566e+04, -51.883526] + - [12.077507, 0.0, 0.0, 0.0, 0.0, -4.552566e+04, -51.883526] +- name: MgO(s) + composition: {Mg: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3105.0] + data: + - [-0.45403953, 0.027873269, -4.9062247e-05, 4.0474151e-08, -1.2670344e-11, + -7.3057948e+04, -0.6355202] + - [5.0448681, 1.6898201e-03, -7.5617695e-07, 2.0286893e-10, -2.0591271e-14, + -7.4029285e+04, -26.328892] +- name: MgO(L) + composition: {Mg: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.9879451e+04, -44.343825] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.9879451e+04, -44.343825] +- name: MgO2H2(s) + composition: {Mg: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [-4.1664248, 0.076844987, -1.3720767e-04, 1.1426859e-07, -3.5925837e-11, + -1.1238434e+05, 13.592637] + - [-4.1664248, 0.076844987, -1.3720767e-04, 1.1426859e-07, -3.5925837e-11, + -1.1238434e+05, 13.592637] +- name: MgS(s) + composition: {Mg: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [4.0972877, 6.9297858e-03, -9.2029286e-06, 5.6329335e-09, -1.217033e-12, + -4.3040759e+04, -18.996001] + - [5.3501229, 1.3433655e-03, -6.2905e-07, 1.9819858e-10, -2.2591648e-14, + -4.3238548e+04, -24.837831] +- name: MgSO4(s) + composition: {Mg: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1400.0] + data: + - [2.1534059, 0.048756532, -7.366503e-05, 5.9427787e-08, -1.8433708e-11, + -1.5680962e+05, -13.028444] + - [-64.47692, 0.26375317, -3.2491884e-04, 1.8257234e-07, -3.8690767e-11, + -1.4066107e+05, 321.88389] +- name: MgSO4(L) + composition: {Mg: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [19.12272, 0.0, 0.0, 0.0, 0.0, -1.6092876e+05, -101.80465] + - [19.12272, 0.0, 0.0, 0.0, 0.0, -1.6092876e+05, -101.80465] +- name: MgSiO3(I) + composition: {Mg: 1, Si: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 903.0] + data: + - [1.3377779, 0.044453222, -6.5973753e-05, 4.7414257e-08, -1.2331098e-11, + -1.8817226e+05, -10.178936] + - [1.3377779, 0.044453222, -6.5973753e-05, 4.7414257e-08, -1.2331098e-11, + -1.8817226e+05, -10.178936] +- name: MgSiO3(II) + composition: {Mg: 1, Si: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [903.0, 1000.0, 1258.0] + data: + - [14.473886, 0.0, 0.0, 0.0, 0.0, -1.9162172e+05, -76.659464] + - [14.473886, 0.0, 0.0, 0.0, 0.0, -1.9162172e+05, -76.659464] +- name: MgSiO3(III) + composition: {Mg: 1, Si: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1850.0, 1000.0] + data: + - [14.725501, 0.0, 0.0, 0.0, 0.0, -1.9174199e+05, -78.299298] + - [14.725501, 0.0, 0.0, 0.0, 0.0, -1.9174199e+05, -78.299298] +- name: MgSiO3(L) + composition: {Mg: 1, Si: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [17.613031, 0.0, 0.0, 0.0, 0.0, -1.8802579e+05, -95.125731] + - [17.613031, 0.0, 0.0, 0.0, 0.0, -1.8802579e+05, -95.125731] +- name: MgTiO3(s) + composition: {Mg: 1, Ti: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1953.0] + data: + - [-0.15777743, 0.062018397, -1.0480596e-04, 8.4940925e-08, -2.6367295e-11, + -1.9107738e+05, -4.6616535] + - [10.288224, 0.01034373, -7.4012179e-06, 2.7928824e-09, -3.9532448e-13, + -1.9281168e+05, -52.958088] +- name: MgTiO3(L) + composition: {Mg: 1, Ti: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [19.625949, 0.0, 0.0, 0.0, 0.0, -1.9091812e+05, -106.56204] + - [19.625949, 0.0, 0.0, 0.0, 0.0, -1.9091812e+05, -106.56204] +- name: MgTi2O5(s) + composition: {Mg: 1, Ti: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1963.0] + data: + - [1.2716311, 0.092663794, -1.6369502e-04, 1.3903373e-07, -4.4513232e-11, + -3.0511613e+05, -12.422102] + - [16.776608, 0.012237791, -6.301316e-06, 2.4019488e-09, -3.541293e-13, + -3.0754655e+05, -83.29339] +- name: MgTi2O5(L) + composition: {Mg: 1, Ti: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [31.401519, 0.0, 0.0, 0.0, 0.0, -3.0410001e+05, -168.58649] + - [31.401519, 0.0, 0.0, 0.0, 0.0, -3.0410001e+05, -168.58649] +- name: Mg2SiO4(s) + composition: {Mg: 2, Si: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2171.0] + data: + - [1.3428982, 0.066866588, -9.6445625e-05, 6.642396e-08, -1.718399e-11, + -2.6446901e+05, -12.399162] + - [15.752679, 6.800465e-03, -1.6203951e-06, 7.7368112e-12, 6.3337573e-14, + -2.6729955e+05, -81.457992] +- name: Mg2SiO4(L) + composition: {Mg: 2, Si: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [24.658244, 0.0, 0.0, 0.0, 0.0, -2.6692549e+05, -134.6151] + - [24.658244, 0.0, 0.0, 0.0, 0.0, -2.6692549e+05, -134.6151] +- name: Mg2TiO4(s) + composition: {Mg: 2, Ti: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2013.0] + data: + - [-0.050441156, 0.088086424, -1.5683789e-04, 1.3401847e-07, -4.3123787e-11, + -2.6307865e+05, -6.2537507] + - [14.772577, 0.010824147, -4.990756e-06, 1.7407944e-09, -2.5398195e-13, + -2.6539078e+05, -73.93371] +- name: Mg2TiO4(L) + composition: {Mg: 2, Ti: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [27.476329, 0.0, 0.0, 0.0, 0.0, -2.6153559e+05, -147.45837] + - [27.476329, 0.0, 0.0, 0.0, 0.0, -2.6153559e+05, -147.45837] +- name: Mo(cr) + composition: {Mo: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2896.0] + data: + - [1.32884141, 9.82553689e-03, -2.10929825e-05, 2.09509528e-08, -7.60703244e-12, + -684.364789, -6.29286538] + - 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1.3906763e-06, -5.1391393e-10, 0.0, -1.395806e+05, + -52.371362] + - [11.966215, -2.2817277e-03, 3.7713741e-06, -1.293267e-09, 1.4135022e-13, + -1.4004818e+05, -60.006455] +- name: NaBr(s) + composition: {Na: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1020.0] + data: + - [4.8766461, 6.8318928e-03, -1.0641163e-05, 9.1613928e-09, -2.8816297e-12, + -4.5148644e+04, -18.982545] + - [6.6246448, 1.2382983e-04, 4.0990276e-07, 2.0683651e-10, -1.8076485e-14, + -4.5560372e+04, -27.6058] +- name: NaBr(L) + composition: {Na: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -4.304977e+04, -30.170451] + - [7.4981191, 0.0, 0.0, 0.0, 0.0, -4.304977e+04, -30.170451] +- name: NaCN(s) + composition: {Na: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 835.0] + data: + - [7.9967732, 1.915455e-03, -5.3421591e-06, 6.8091642e-09, -3.1414911e-12, + -1.3340294e+04, -31.703933] 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5.1015612e-14, + -5.1423265e+04, -60.58553] +- name: NaF(s) + composition: {Na: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1269.0] + data: + - [3.6977552, 0.010520572, -1.7235656e-05, 1.4125911e-08, -3.9514529e-12, + -7.0647183e+04, -17.393633] + - [7.8342026, -9.483918e-04, -5.4843986e-06, 8.6843022e-09, -2.928586e-12, + -7.1810405e+04, -38.81571] +- name: NaF(L) + composition: {Na: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 3500.0, 1000.0] + data: + - [10.963261, -3.2068459e-03, 1.1611662e-06, -1.6299297e-10, 5.2456141e-15, + -7.0673943e+04, -56.375695] + - [10.963261, -3.2068459e-03, 1.1611662e-06, -1.6299297e-10, 5.2456141e-15, + -7.0673943e+04, -56.375695] +- name: NaI(s) + composition: {Na: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 933.0] + data: + - [5.4995984, 3.5668053e-03, -3.996563e-06, 3.1841073e-09, -9.5308722e-13, + -3.6390356e+04, -20.399251] + - [5.4995984, 3.5668053e-03, -3.996563e-06, 3.1841073e-09, -9.5308722e-13, + -3.6390356e+04, -20.399251] +- name: NaI(L) + composition: {Na: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [933.0, 1000.0, 5000.0] + data: + - [7.8000568, 0.0, 0.0, 0.0, 0.0, -3.4759568e+04, -30.818881] + - [7.8000568, 0.0, 0.0, 0.0, 0.0, -3.4759568e+04, -30.818881] +- name: NaOH(a) + composition: {Na: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 596.0] + data: + - [8.5879494, -3.5406013e-03, -4.5533394e-05, 1.8418483e-07, -1.5018973e-10, + -5.3511851e+04, -39.407585] + - [8.5879494, -3.5406013e-03, -4.5533394e-05, 1.8418483e-07, -1.5018973e-10, + -5.3511851e+04, -39.407585] +- name: NaOH(L) + composition: {Na: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [596.0, 1000.0, 2500.0] + data: + - [9.0556775, 4.3025041e-03, -2.4259132e-06, -3.5479664e-09, 2.688942e-12, + -5.2942445e+04, -43.51514] + - [9.4972321, 2.2717972e-03, -2.3977934e-06, 7.8398477e-10, -8.1976472e-14, + -5.2906824e+04, 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-31.37258] +- name: Na2CO3(L) + composition: {Na: 2, C: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [22.796295, 0.0, 0.0, 0.0, 0.0, -1.4229218e+05, -116.22121] + - [22.796295, 0.0, 0.0, 0.0, 0.0, -1.4229218e+05, -116.22121] +- name: Na2O(c) + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1243.2] + data: + - [5.2654583, 0.011116872, -6.3875382e-07, -9.6993207e-09, 5.3720071e-12, + -5.2314345e+04, -24.187024] + - [24.168956, -0.025279744, -4.7390658e-06, 3.1836387e-08, -1.4570265e-11, + -5.8048236e+04, -125.18065] +- name: Na2O(a) + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1405.2, 1000.0] + data: + - [-149.0659, 0.22799038, 3.8391268e-05, -1.7099919e-07, 6.1395926e-11, + 1.1614795e+04, 846.89268] + - [-149.0659, 0.22799038, 3.8391268e-05, -1.7099919e-07, 6.1395926e-11, + 1.1614795e+04, 846.89268] +- name: Na2O(L) + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.580737, 0.0, 0.0, 0.0, 0.0, -4.8594857e+04, -60.661549] + - [12.580737, 0.0, 0.0, 0.0, 0.0, -4.8594857e+04, -60.661549] +- name: Na2O2(a) + composition: {Na: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 785.0] + data: + - [4.5815278, 0.03245591, -5.1154201e-05, 4.2663979e-08, -1.3991637e-11, + -6.4161053e+04, -22.455453] + - [4.5815278, 0.03245591, -5.1154201e-05, 4.2663979e-08, -1.3991637e-11, + -6.4161053e+04, -22.455453] +- name: Na2O2(b) + composition: {Na: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [785.0, 1000.0, 5000.0] + data: + - [13.66268, 0.0, 0.0, 0.0, 0.0, -6.5632571e+04, -66.841551] + - [13.66268, 0.0, 0.0, 0.0, 0.0, -6.5632571e+04, -66.841551] +- name: Na2S(1) + composition: {Na: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1276.0] + data: + - [9.7075599, -3.1126183e-04, 5.5121161e-06, -6.0435072e-09, 2.3017549e-12, + 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2210.0] + data: + - [2.982126, 0.010217545, -1.5178895e-05, 1.1308467e-08, -3.1382858e-12, + -5.1703369e+04, -13.918597] + - [5.1236553, 8.937586e-04, 3.0930845e-07, -1.6433702e-10, 2.8569835e-14, + -5.211091e+04, -24.09952] +- name: NbO(L) + composition: {Nb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.4587138e+04, -35.81734] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.4587138e+04, -35.81734] +- name: NbO2(I) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1090.0] + data: + - [-1.54841792, 0.0545536428, -1.20674626e-04, 1.2377777e-07, -4.56154808e-11, + -9.6731163e+04, 3.47268215] + - [5.28902716, 5.20386062e-03, 0.0, 0.0, 0.0, -9.72972461e+04, -24.8908597] +- name: NbO2(II) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1200.0, 1000.0] + data: + - [11.17141, 0.0, 0.0, 0.0, 0.0, -1.00205998e+05, -59.9819441] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NbO2(III) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2175.0, 1000.0] + data: + - [9.98885082, 0.0, 0.0, 0.0, 0.0, -9.87869274e+04, -51.5975088] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NbO2(L) + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [11.322375, 0.0, 0.0, 0.0, 0.0, -9.06165758e+04, -56.7553462] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Nb2O5(s) + composition: {Nb: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1785.0] + data: + - [8.5053488, 0.034401214, -3.7698748e-05, 1.986372e-08, -3.9610267e-12, + -2.3223229e+05, -40.68492] + - [17.054892, 4.9140558e-03, 4.7294644e-07, -1.8376071e-09, 5.0621922e-13, + -2.3423027e+05, -83.224799] +- name: Nb2O5(L) + composition: {Nb: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [29.136987, 0.0, 0.0, 0.0, 0.0, -2.3736025e+05, -159.33396] + - [29.136987, 0.0, 0.0, 0.0, 0.0, -2.3736025e+05, -159.33396] +- name: Ni(cr) + composition: {Ni: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 631.0] + data: + - [3.92097614, -0.0234184719, 1.34230145e-04, -2.75971639e-07, 1.98530861e-10, + -862.387206, -15.6856186] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ni(L) + composition: {Ni: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.67989094, 0.0, 0.0, 0.0, 0.0, -322.238346, -23.3517797] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: NiS(b) + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 652.0] + data: + - [2.5150513, 0.019810879, -4.4751713e-05, 5.3552736e-08, -2.4739151e-11, + -1.1897275e+04, -12.298805] + - [2.5150513, 0.019810879, -4.4751713e-05, 5.3552736e-08, -2.4739151e-11, + -1.1897275e+04, -12.298805] +- name: NiS(a) + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [652.0, 1000.0, 1249.0] + data: + - [1.5977855, 0.016279159, -2.3959264e-05, 1.9665247e-08, -5.9993592e-12, + -1.0605192e+04, -4.9988414] + - [-2.1688277, 0.020467261, -1.5239068e-05, 4.5242039e-09, 0.0, -9253.9731, + 16.018976] +- name: NiS(L) + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [9.2342608, 0.0, 0.0, 0.0, 0.0, -1.1053652e+04, -45.769736] + - [9.2342608, 0.0, 0.0, 0.0, 0.0, -1.1053652e+04, -45.769736] +- name: NiS2(s) + composition: {Ni: 1, S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1280.0] + data: + - [7.7449349, 2.5351714e-03, -9.9767587e-08, 1.078295e-10, -4.1912941e-14, + -1.8222539e+04, -36.224388] + - [5.274264, 9.0870931e-03, -5.8201099e-06, 1.7050081e-09, 0.0, -1.7528725e+04, + -23.392219] +- name: NiS2(L) + composition: {Ni: 1, S: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [10.945241, 0.0, 0.0, 0.0, 0.0, -1.2344925e+04, -49.720624] + - [10.945241, 0.0, 0.0, 0.0, 0.0, -1.2344925e+04, -49.720624] +- name: Ni3S2(I) + composition: {Ni: 3, S: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 829.0] + data: + - [6.92383, 0.04044668, -7.3073957e-05, 7.1007076e-08, -2.6221859e-11, + -2.9362196e+04, -32.735052] + - [6.92383, 0.04044668, -7.3073957e-05, 7.1007076e-08, -2.6221859e-11, + -2.9362196e+04, -32.735052] +- name: Ni3S2(II) + composition: {Ni: 3, S: 2} + thermo: + model: NASA7 + temperature-ranges: [829.0, 1000.0, 1062.0] + data: + - [22.685585, 0.0, 0.0, 0.0, 0.0, -2.9313479e+04, -111.68978] + - [22.685585, 0.0, 0.0, 0.0, 0.0, -2.9313479e+04, -111.68978] +- name: Ni3S2(L) + composition: {Ni: 3, S: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [23.068039, 0.0, 0.0, 0.0, 0.0, -2.7344402e+04, -112.11811] + - [23.068039, 0.0, 0.0, 0.0, 0.0, -2.7344402e+04, -112.11811] +- name: Ni3S4(s) + composition: {Ni: 3, S: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1100.0] + data: + - [14.671193, 0.017277164, -2.7569284e-09, 1.0233858e-11, -6.2983956e-15, + -4.1358479e+04, -66.312939] + - [14.673818, 0.017275718, 0.0, 0.0, 0.0, -4.1360001e+04, -66.329162] +- name: P(cr) + composition: {P: 1} + thermo: + model: NASA7 + temperature-ranges: [195.4, 1000.0, 317.3] + data: + - [0.802469681, 0.0185779347, -8.34080748e-05, 2.11104876e-07, -2.09658894e-10, + -646.36257, -2.91281027] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: P(L) + composition: {P: 1} + thermo: + model: NASA7 + temperature-ranges: [317.3, 1000.0, 6000.0] + data: + - [3.14149601, 0.0, 0.0, 0.0, 0.0, -862.148564, -12.7227472] + - [3.14149601, 0.0, 0.0, 0.0, 0.0, -862.148564, -12.7227472] +- name: P4O10(s) + composition: {P: 4, O: 10} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1500.0] + data: + - [0.39556099, 0.11333817, -1.2409982e-04, 9.7715601e-08, -3.4107839e-11, + -3.66256443e+05, -3.8090697] + - [-43.300625, 0.21567376, -1.7686344e-04, 6.7642852e-08, -9.910871e-12, + -3.53461393e+05, 226.05472] +- name: Pb(cr) + composition: {Pb: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 600.65] + data: + - [3.36014248, -4.31525514e-03, 2.10404411e-05, -3.35897357e-08, 1.91850988e-11, + -938.593007, -10.7408687] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Pb(L) + composition: {Pb: 1} + thermo: + model: NASA7 + temperature-ranges: [600.65, 1000.0, 3600.0] + data: + - [3.40679935, 2.03221927e-03, -4.1741747e-06, 3.08397022e-09, -8.16531438e-13, + -592.027769, -11.3377955] + - [4.18191355, -9.84150979e-04, 3.55339809e-07, -1.75808349e-11, -3.23884419e-15, + -756.065769, -15.1099545] +- name: PbBr2(s) + composition: {Pb: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 644.0] + data: + - [10.557554, -7.0617393e-03, 1.0187602e-05, 1.3052876e-08, -1.6373094e-11, + -3.6304801e+04, -39.199032] + - [10.557554, -7.0617393e-03, 1.0187602e-05, 1.3052876e-08, -1.6373094e-11, + -3.6304801e+04, -39.199032] +- name: PbBr2(L) + composition: {Pb: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [644.0, 1000.0, 5000.0] + data: + - [13.486549, 0.0, 0.0, 0.0, 0.0, -3.6572201e+04, -57.049087] + - [13.486549, 0.0, 0.0, 0.0, 0.0, -3.6572201e+04, -57.049087] +- name: PbCL2(s) + composition: {Pb: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 774.0] + data: + - [8.280269, 3.0414343e-03, 1.560258e-06, -2.228461e-09, 1.111544e-12, + -4.5841218e+04, -31.781242] + - [8.280269, 3.0414343e-03, 1.560258e-06, -2.228461e-09, 1.111544e-12, + -4.5841218e+04, -31.781242] +- name: PbCL2(L) + composition: {Pb: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [774.0, 1000.0, 5000.0] + data: + - [13.411065, 0.0, 0.0, 0.0, 0.0, -4.6167077e+04, -59.932654] + - [13.411065, 0.0, 0.0, 0.0, 0.0, -4.6167077e+04, -59.932654] +- name: PbF2(a) + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 583.0] + data: + - [24.6966471, -0.159658886, 5.67676318e-04, -8.51030524e-07, 4.66841985e-10, + -8.52413317e+04, -98.1573714] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: PbF2(b) + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [583.0, 1000.0, 1103.0] + data: + - [-963.524957, 4.50587453, -7.58224107e-03, 5.52315524e-06, -1.47183923e-09, + 7.85231255e+04, 4495.31736] + - [993.284674, -1.87255943, 8.90699273e-04, 0.0, 0.0, -4.26962008e+05, + -5406.78897] +- name: PbF2(L) + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [13.1340648, 0.0, 0.0, 0.0, 0.0, -8.47552152e+04, -62.0713278] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: PbI2(s) + composition: {Pb: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 683.0] + data: + - [8.4424431, 5.9195772e-03, -1.3888686e-05, 1.3221393e-08, 1.6164068e-12, + -2.3779049e+04, -28.3379] + - [8.4424431, 5.9195772e-03, -1.3888686e-05, 1.3221393e-08, 1.6164068e-12, + -2.3779049e+04, -28.3379] +- name: PbI2(L) + composition: {Pb: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [683.0, 1000.0, 5000.0] + data: + - [13.058805, 0.0, 0.0, 0.0, 0.0, -2.3440932e+04, -52.044807] + - [13.058805, 0.0, 0.0, 0.0, 0.0, -2.3440932e+04, -52.044807] +- name: PbO(rd) + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 762.0] + data: + - [2.864601, 0.010772372, -3.6613096e-06, -1.2281087e-08, 1.0066435e-11, + -2.7670174e+04, -11.304513] + - [2.864601, 0.010772372, -3.6613096e-06, -1.2281087e-08, 1.0066435e-11, + -2.7670174e+04, -11.304513] +- name: PbO(yw) + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [762.0, 1000.0, 1159.0] + data: + - [4.2073253, 5.2176481e-03, -3.8613587e-06, 1.3840146e-09, 0.0, -2.7665601e+04, + -17.064476] + - [5.1124626, 2.0394489e-03, -2.0428228e-07, 0.0, 0.0, -2.7854661e+04, + -21.505944] +- name: PbO(L) + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.8176698, 0.0, 0.0, 0.0, 0.0, -2.6656533e+04, -35.716934] + - [7.8176698, 0.0, 0.0, 0.0, 0.0, -2.6656533e+04, -35.716934] +- name: PbO2(s) + composition: {Pb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1200.0] + data: + - [2.3429785, 0.02661291, -4.1212633e-05, 3.072324e-08, -8.9287875e-12, + -3.4585291e+04, -11.069931] + - [6.869549, 4.688794e-03, -2.0206349e-06, 0.0, 0.0, -3.531875e+04, + -32.001372] +- name: PbS(s) + composition: {Pb: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1386.5] + data: + - [5.516097, 1.7196688e-03, -1.2658604e-06, 1.2505685e-09, -4.6278508e-13, + -1.353818e+04, -20.909267] + - [4.8695408, 2.5509848e-03, -3.8042879e-07, -5.4814638e-10, 2.6573819e-13, + -1.3298452e+04, -17.299606] +- name: PbS(L) + composition: {Pb: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -1.356606e+04, -35.757796] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -1.356606e+04, -35.757796] +- name: Pb3O4(s) + composition: {Pb: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4709357, 0.089867009, -1.5231311e-04, 1.19885e-07, -3.4949652e-11, + -9.0047726e+04, -9.6062235] + - [19.927203, 5.0336233e-03, -8.3439217e-10, 2.0760899e-13, -1.777088e-17, + -9.2876787e+04, -90.288407] +- name: S(cr1) + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 368.3] + data: + - [0.371369512, 0.0153373501, -3.35441107e-05, 2.892495e-08, 0.0, -553.21385, + -1.59624498] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: S(cr2) + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [368.3, 1000.0, 388.36] + data: + - [2.08033146, 2.44137554e-03, 0.0, 0.0, 0.0, -685.306695, -8.60715487] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: S(L) + composition: {S: 1} + thermo: + model: NASA7 + temperature-ranges: [388.36, 1000.0, 6000.0] + data: + - [-72.7405684, 0.481222534, -1.07842233e-03, 1.03257728e-06, -3.5888449e-10, + 8291.34856, 315.269743] + - [3.5007841, 3.816621e-04, -1.55569962e-07, 2.72783689e-11, -1.72812554e-15, + -590.873035, -15.216727] +- name: SCL2(L) + composition: {S: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.945241, 0.0, 0.0, 0.0, 0.0, -9251.7543, -40.269795] + - [10.945241, 0.0, 0.0, 0.0, 0.0, -9251.7543, -40.269795] +- name: S2CL2(L) + composition: {S: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [14.948935, 0.0, 0.0, 0.0, 0.0, -1.1451915e+04, -58.250225] + - [14.948935, 0.0, 0.0, 0.0, 0.0, -1.1451915e+04, -58.250225] +- name: Si(cr) + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1690.0] + data: + - [-0.129176912, 0.0147203139, -2.7651016e-05, 2.41878251e-08, -7.93452912e-12, + -415.516417, -0.359570008] + - 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model: NASA7 + temperature-ranges: [847.0, 1000.0, 1696.0] + data: + - [7.11787621, 1.13819527e-03, 3.69734234e-08, 0.0, 0.0, -1.11794194e+05, + -36.3708064] + - [7.23537106, 7.61842227e-04, 4.89502294e-07, -2.35754591e-10, 4.20839131e-14, + -1.11823834e+05, -36.9642796] +- name: SiO2(L) + composition: {Si: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [10.3160657, 0.0, 0.0, 0.0, 0.0, -1.14600563e+05, -57.6266603] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Si2N2O(s) + composition: {Si: 2, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 2500.0] + data: + - [-4.1226854, 0.054172814, -4.239293e-05, -1.0724595e-08, 1.7366858e-11, + -1.14746e+05, 14.822158] + - [11.849023, 2.4244681e-03, 3.6529235e-07, -4.2578829e-10, 8.627593e-14, + -1.1821494e+05, -64.250092] +- name: Si3N4(a) + composition: {Si: 3, N: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [7.163568, 0.019007111, -1.1469333e-05, 7.0665915e-09, -2.745864e-12, + -9.2466651e+04, -32.442431] + - [2.7981745, 0.027975018, -1.5020578e-05, 3.5872288e-09, -3.1776969e-13, + -9.1017241e+04, -8.9268819] +- name: Sr(a) + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 820.0] + data: + - [2.61121855, 3.06923896e-03, -4.43980854e-06, 4.03524789e-09, -1.48087835e-12, + -883.002675, -9.01331093] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Sr(b) + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [820.0, 1000.0, 1041.0] + data: + - [3.19032631, 4.83732655e-04, 0.0, 0.0, 0.0, -856.080629, -11.5723466] + - [3.19032631, 4.83732655e-04, 0.0, 0.0, 0.0, -856.080629, -11.5723466] +- name: Sr(L) + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [4.45005178, 0.0, 0.0, 0.0, 0.0, -943.17554, -18.8969962] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: SrCL2(a) + composition: {Sr: 1, Cl: 2} + 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-1.485305e+05, -24.089153] + - [88.747168, -0.16376508, 6.5196899e-05, 4.3548395e-08, -2.3673474e-11, + -1.7456122e+05, -469.34523] +- name: SrF2(L) + composition: {Sr: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [11.912951, 0.0, 0.0, 0.0, 0.0, -1.4642808e+05, -58.022842] + - [11.912951, 0.0, 0.0, 0.0, 0.0, -1.4642808e+05, -58.022842] +- name: SrO(s) + composition: {Sr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2938.0] + data: + - [3.5631372, 9.2717846e-03, -1.1646579e-05, 7.0851832e-09, -1.5259906e-12, + -7.2591404e+04, -15.928796] + - [5.6477935, 1.3153999e-03, -2.7640412e-07, 6.7308331e-11, -6.5626353e-15, + -7.3037344e+04, -26.09836] +- name: SrO(L) + composition: {Sr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.6734769e+04, -39.092944] + - [8.0516715, 0.0, 0.0, 0.0, 0.0, -6.6734769e+04, -39.092944] +- name: SrO2H2(s) + composition: {Sr: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 783.15] + data: + - [4.1706956, 0.016503701, -1.3029745e-06, 1.3971819e-09, -5.3948942e-13, + -1.1850056e+05, -16.962813] + - [4.1706956, 0.016503701, -1.3029745e-06, 1.3971819e-09, -5.3948942e-13, + -1.1850056e+05, -16.962813] +- name: SrO2H2(L) + composition: {Sr: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [783.15, 1000.0, 5000.0] + data: + - [18.971751, 0.0, 0.0, 0.0, 0.0, -1.2261174e+05, -99.660501] + - [18.971751, 0.0, 0.0, 0.0, 0.0, -1.2261174e+05, -99.660501] +- name: SrS(s) + composition: {Sr: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [5.7444232, -2.036361e-03, 1.198334e-05, -1.4889643e-08, 5.9616443e-12, + -5.8062998e+04, -24.307318] + - [5.9405463, 1.0447328e-03, -3.0794392e-07, 9.7198545e-11, -1.1129685e-14, + -5.8254729e+04, -26.099961] +- name: Ta(cr) + composition: {Ta: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3258.0] + data: + - [2.32998499, 4.45028402e-03, -9.52242819e-06, 9.87829159e-09, -3.78308406e-12, + -826.091467, -9.27093646] + - [2.89594963, 5.33759133e-04, -3.59144721e-08, -7.20761461e-11, 3.13302008e-14, + -871.255826, -11.644028] +- name: Ta(L) + composition: {Ta: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.03216666, 0.0, 0.0, 0.0, 0.0, -744.223758, -25.9736577] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: TaC(s) + composition: {Ta: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4273.0] + data: + - [1.0249717, 0.01762862, -2.5515859e-05, 1.7313308e-08, -4.3057858e-12, + -1.8226597e+04, -5.0093127] + - [5.0027056, 1.2849041e-03, -1.7495939e-07, 3.5245581e-11, -2.642926e-15, + -1.9020553e+04, -24.129691] +- name: TaC(L) + composition: {Ta: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [8.0516715, 0.0, 0.0, 0.0, 0.0, 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name: Ti(b) + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 1944.0, 1000.0] + data: + - [4.55050938, -5.78446834e-03, 6.58428776e-06, -2.60523484e-09, 4.06930218e-13, + -186.695724, -19.795304] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Ti(L) + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.62871414, 0.0, 0.0, 0.0, 0.0, -2375.09598, -30.7872691] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: TiC(s) + composition: {Ti: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3290.0] + data: + - [-1.3633942, 0.028252237, -4.1175211e-05, 2.6788858e-08, -6.3469868e-12, + -2.2678352e+04, 3.8626483] + - [5.9413936, -3.7279967e-04, 7.1209953e-07, -1.351709e-10, 9.980366e-15, + -2.4173445e+04, -31.530222] +- name: TiC(L) + composition: {Ti: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -1.7660204e+04, -40.629661] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -1.7660204e+04, -40.629661] +- name: TiCL2(s) + composition: {Ti: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [5.7567518, 0.013631033, -2.0416229e-05, 1.5909888e-08, -4.5451104e-12, + -6.4169918e+04, -25.585456] + - [7.9684147, 2.5447925e-03, -2.8648119e-07, 1.3187806e-10, -2.2270826e-14, + -6.4508442e+04, -35.713089] +- name: TiCL3(s) + composition: {Ti: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.937936, 2.6622736e-03, -1.4785923e-07, -1.5406768e-09, 9.2218774e-13, + -9.0182668e+04, -46.287287] + - [11.462658, 1.4017806e-03, -3.0689724e-08, 1.2339007e-13, -1.0561298e-17, + -9.031696e+04, -48.993078] +- name: TiCL4(L) + composition: {Ti: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [17.066042, 1.5777168e-03, -1.0870376e-06, 1.0390303e-09, -3.602253e-13, + -1.0187134e+05, -67.308228] + - 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O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [12.077507, 0.0, 0.0, 0.0, 0.0, -1.149423e+05, -65.910759] + - [12.077507, 0.0, 0.0, 0.0, 0.0, -1.149423e+05, -65.910759] +- name: Ti2O3(a) + composition: {Ti: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 470.0] + data: + - [14.623542, -0.037161717, 9.002647e-05, 0.0, 0.0, -1.8641693e+05, + -66.914899] + - [14.623542, -0.037161717, 9.002647e-05, 0.0, 0.0, -1.8641693e+05, + -66.914899] +- name: Ti2O3(b) + composition: {Ti: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [470.0, 1000.0, 2115.0] + data: + - [1.6977485, 0.057137434, -8.3320681e-05, 5.7299528e-08, -1.5211685e-11, + -1.8525036e+05, -14.066559] + - [14.874222, 4.5465695e-03, -2.3646363e-06, 5.9960392e-10, -5.341426e-14, + -1.8797342e+05, -77.863165] +- name: Ti2O3(L) + composition: {Ti: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.7858698e+05, -96.567257] + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.7858698e+05, -96.567257] +- name: Ti3O5(a) + composition: {Ti: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 450.0] + data: + - [-3.7337434, 0.10619319, -1.0472381e-04, 0.0, 0.0, -2.9845617e+05, + 9.8241016] + - [-3.7337434, 0.10619319, -1.0472381e-04, 0.0, 0.0, -2.9845617e+05, + 9.8241016] +- name: Ti3O5(b) + composition: {Ti: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [450.0, 1000.0, 2050.0] + data: + - [18.692817, 8.5051062e-03, -5.1246208e-06, 4.6119875e-09, -1.5238557e-12, + -3.0012895e+05, -89.889586] + - [18.415159, 8.0013102e-03, -1.9907056e-06, 8.7812397e-10, -1.4245275e-13, + -2.9998684e+05, -88.135479] +- name: Ti3O5(L) + composition: {Ti: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [32.206686, 0.0, 0.0, 0.0, 0.0, -2.9368541e+05, -169.12703] + - [32.206686, 0.0, 0.0, 0.0, 0.0, -2.9368541e+05, -169.12703] +- name: Ti4O7(s) + composition: {Ti: 4, O: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1950.0] + data: + - [-0.8633356, 0.14160462, -2.3242305e-04, 1.8194073e-07, -5.4801413e-11, + -4.1379484e+05, -4.563758] + - [24.112915, 0.022927714, -1.7119163e-05, 6.4849206e-09, -9.4883811e-13, + -4.1810716e+05, -121.0465] +- name: Ti4O7(L) + composition: {Ti: 4, O: 7} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [44.284194, 0.0, 0.0, 0.0, 0.0, -4.1089673e+05, -235.16043] + - [44.284194, 0.0, 0.0, 0.0, 0.0, -4.1089673e+05, -235.16043] +- name: V(cr) + composition: {V: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2190.0] + data: + - [0.864273023, 0.014030127, -3.15228495e-05, 3.16728638e-08, -1.14327459e-11, + -659.969586, -4.48332268] + - [4.48215589, -4.25728053e-03, 5.38325211e-06, -2.42044016e-09, 4.23981192e-13, + -1284.20195, -21.2401625] +- name: V(L) + composition: {V: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.55703222, 0.0, 0.0, 0.0, 0.0, -1899.58163, -30.7034308] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: VCL2(s) + composition: {V: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1300.0] + data: + - [6.7395599, 0.010487223, -1.722678e-05, 1.4768831e-08, -4.7550706e-12, + -5.6698886e+04, -29.205704] + - [6.2711216, 7.4890046e-03, -5.2531e-06, 1.5067369e-09, 0.0, -5.6358056e+04, + -25.726538] +- name: VCL3(s) + composition: {V: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1000.0] + data: + - [6.9770413, 0.023542011, -4.0745272e-05, 3.4928483e-08, -1.12449e-11, + -7.2678169e+04, -29.493712] + - [6.9770413, 0.023542011, -4.0745272e-05, 3.4928483e-08, -1.12449e-11, + -7.2678169e+04, -29.493712] +- name: VCL4(L) + composition: {V: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [17.462063, 0.0, 0.0, 0.0, 0.0, -7.3695845e+04, -68.794792] + - [17.462063, 0.0, 0.0, 0.0, 0.0, -7.3695845e+04, -68.794792] +- name: VN(s) + composition: {V: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3500.0] + data: + - [0.81271357, 0.020101043, -3.1178004e-05, 2.3103689e-08, -6.3845144e-12, + -2.7020094e+04, -4.9457436] + - [4.836874, 1.8900147e-03, -3.1610463e-07, 4.605066e-11, -1.9102037e-15, + -2.7738152e+04, -23.873353] +- name: VO(s) + composition: {V: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2063.0] + data: + - [2.5380401, 0.016447078, -2.855981e-05, 2.4836392e-08, -7.9886948e-12, + -5.3211919e+04, -13.599758] + - [5.3398715, 1.7591703e-03, 3.8477617e-07, -2.6182471e-10, 5.1009395e-14, + -5.3651379e+04, -26.382364] +- name: VO(L) + composition: {V: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.7600474e+04, -36.154213] + - [7.5484421, 0.0, 0.0, 0.0, 0.0, -4.7600474e+04, -36.154213] +- name: V2O3(s) + composition: {V: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2340.0] + data: + - [2.2877033, 0.057632763, -9.6738556e-05, 7.4066916e-08, -2.0658389e-11, + -1.4911189e+05, -14.723446] + - [13.964211, 1.6871298e-03, 1.1371206e-06, -2.0806007e-10, 1.0028325e-14, + -1.5100575e+05, -68.782894] +- name: V2O3(L) + composition: {V: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.4034063e+05, -94.58092] + - [18.871105, 0.0, 0.0, 0.0, 0.0, -1.4034063e+05, -94.58092] +- name: V2O4(I) + composition: {V: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 340.0] + data: + - [6.8914542, 9.9142022e-03, 5.7837101e-05, 4.3053919e-08, -2.8482694e-10, + -1.7460864e+05, -32.157358] + - [6.8914542, 9.9142022e-03, 5.7837101e-05, 4.3053919e-08, -2.8482694e-10, + -1.7460864e+05, -32.157358] +- name: V2O4(II) + composition: {V: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [340.0, 1000.0, 1818.0] + data: + - [4.9003624, 0.050026952, -7.1316332e-05, 4.6515567e-08, -1.0783268e-11, + -1.7373676e+05, -24.503375] + - [16.610256, 2.3329419e-03, 9.8904786e-07, -7.5032496e-10, 1.6135461e-13, + -1.7607389e+05, -80.831997] +- name: V2O4(L) + composition: {V: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [25.664703, 0.0, 0.0, 0.0, 0.0, -1.7463009e+05, -136.5594] + - [25.664703, 0.0, 0.0, 0.0, 0.0, -1.7463009e+05, -136.5594] +- name: V2O5(s) + composition: {V: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 943.0] + data: + - [-1.164036, 0.093535884, -1.5675097e-04, 1.2223524e-07, -3.5738845e-11, + -1.8914531e+05, 0.40722753] + - [-1.164036, 0.093535884, -1.5675097e-04, 1.2223524e-07, -3.5738845e-11, + -1.8914531e+05, 0.40722753] +- name: V2O5(L) + composition: {V: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [943.0, 1000.0, 5000.0] + data: + - [22.947264, 0.0, 0.0, 0.0, 0.0, -1.8751447e+05, -110.89277] + - [22.947264, 0.0, 0.0, 0.0, 0.0, -1.8751447e+05, -110.89277] +- name: Zn(cr) + composition: {Zn: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 692.73] + data: + - [1.85068929, 9.1779141e-03, -2.61047009e-05, 3.38568767e-08, -1.39430709e-11, + -789.403133, -7.38526333] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Zn(L) + composition: {Zn: 1} + thermo: + model: NASA7 + temperature-ranges: [692.73, 1000.0, 6000.0] + data: + - [3.77653043, 0.0, 0.0, 0.0, 0.0, -431.695298, -15.6708437] + - [3.77653043, 0.0, 0.0, 0.0, 0.0, -431.695298, -15.6708437] +- name: ZnSO4(a) + composition: {Zn: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 540.0] + data: + - [5.1657364, 0.023977394, -3.0700744e-06, -4.8450164e-09, 0.0, -1.2045359e+05, + -23.105369] + - [5.1657364, 0.023977394, -3.0700744e-06, -4.8450164e-09, 0.0, -1.2045359e+05, + -23.105369] +- name: ZnSO4(b) + composition: {Zn: 1, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [17.461825, 0.0, 0.0, 0.0, 0.0, -1.2113806e+05, -85.143253] + - [17.461825, 0.0, 0.0, 0.0, 0.0, -1.2113806e+05, -85.143253] +- name: Zr(a) + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1135.0] + data: + - [2.1828884, 5.42886393e-03, -1.21463952e-05, 1.31132729e-08, -4.83818355e-12, + -808.441355, -8.94741836] + - [2.28119546, 1.46971684e-03, -1.04657616e-08, 0.0, 0.0, -661.803147, + -8.57377198] +- name: Zr(b) + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2125.0, 1000.0] + data: + - [4.06876245, -1.58489721e-03, 1.02995129e-06, -1.55767557e-10, 2.30284611e-14, + -691.172261, -17.8593403] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: Zr(L) + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 6000.0, 1000.0] + data: + - [5.03216666, 0.0, 0.0, 0.0, 0.0, -1100.84626, -25.4797587] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: ZrN(s) + composition: {Zr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3225.0] + data: + - [2.855629, 8.616697e-03, -5.3486638e-06, -2.8804219e-09, 3.1087849e-12, + -4.511202e+04, -13.901069] + - [5.540782, 6.1839353e-04, 2.954211e-07, -1.1784311e-10, 1.524143e-14, + -4.5751324e+04, -27.420654] +- name: ZrN(L) + composition: {Zr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [7.0451164, 0.0, 0.0, 0.0, 0.0, -3.8105527e+04, -34.436264] + - [7.0451164, 0.0, 0.0, 0.0, 0.0, -3.8105527e+04, -34.436264] +- name: ZrO2(a) + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 1478.0] + data: + - [-0.79537106, 0.043933458, -8.1214444e-05, 6.9567648e-08, -2.2380947e-11, + -1.3311967e+05, 0.53221009] + - [-22.144395, 0.099639763, -1.2006688e-04, 6.4686736e-08, -1.3004881e-11, + -1.2732797e+05, 111.00891] +- name: ZrO2(b) + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 2950.0, 1000.0] + data: + - [8.9573629, 0.0, 0.0, 0.0, 0.0, -1.3414354e+05, -45.274017] + - [8.9573629, 0.0, 0.0, 0.0, 0.0, -1.3414354e+05, -45.274017] +- name: ZrO2(L) + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [1000.0, 5000.0, 1000.0] + data: + - [10.567675, 0.0, 0.0, 0.0, 0.0, -1.2842745e+05, -54.592264] + - [10.567675, 0.0, 0.0, 0.0, 0.0, -1.2842745e+05, -54.592264] diff --git a/data/nasa_gas.yaml b/data/nasa_gas.yaml new file mode 100644 index 0000000000..9d3208756e --- /dev/null +++ b/data/nasa_gas.yaml @@ -0,0 +1,7431 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:12 -0500 +input-files: [nasa_gas.cti] + +species: +- name: Electron + composition: {E: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902] +- name: AL + composition: {Al: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.11112433, -3.5938231e-03, 8.14749313e-06, -8.08808966e-09, 2.93132463e-12, + 3.8828339e+04, 2.84045724] + - [2.53385701, -4.65859492e-05, 2.82798048e-08, -8.54362013e-12, 1.02207983e-15, + 3.89045662e+04, 5.37984173] +- name: AL+ + composition: {Al: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.09028141e+05, 3.79100586] + - [2.51215337, -2.610113e-05, 1.90360463e-08, -5.68881493e-12, 6.00529995e-16, + 1.09023995e+05, 3.72538261] +- name: AL- + composition: {Al: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.64731898, -7.20371592e-04, 1.02539612e-06, -3.51118197e-11, -2.38932974e-13, + 3.30049252e+04, 5.30876665] + - [2.18963489, 8.03446211e-04, -3.79389535e-07, 6.90059853e-11, -4.39884116e-15, + 3.3096026e+04, 7.55557187] +- name: ALBO2 + composition: {Al: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3087234, 0.018890539, -2.0633348e-05, 1.0251324e-08, -1.6941283e-12, + -6.6482167e+04, 14.4770185] + - [7.1722995, 2.9780741e-03, -1.2431107e-06, 2.3188779e-10, -1.6041208e-14, + -6.7683682e+04, -9.98173976] +- name: ALBr + composition: {Al: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4900611, 4.5476797e-03, -8.1935578e-06, 6.8666152e-09, -2.1765058e-12, + 729.45306, 7.88664757] + - [4.3822424, 2.1200707e-04, -7.0764447e-08, 1.0659018e-11, 1.4830266e-16, + 576.16849, 3.73910857] +- name: ALBr3 + composition: {Al: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.2537206, 0.016080217, -2.8659758e-05, 2.3616076e-08, -7.3931314e-12, + -5.1735211e+04, 2.68365807] + - [9.615059, 4.4468546e-04, -1.9902983e-07, 3.9251818e-11, -2.8427975e-15, + -5.2349544e+04, -13.119109] +- name: ALC + composition: {Al: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6422483, 6.4465161e-03, -9.5892376e-06, 6.9040805e-09, -1.9430779e-12, + 8.1929874e+04, 10.267362] + - [4.1564478, 4.469249e-04, -1.746704e-07, 3.4304336e-11, -2.4772706e-15, + 8.1606605e+04, 2.90472521] +- name: ALCL + composition: {Al: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1222286, 5.9280474e-03, -1.0415832e-05, 8.5551065e-09, -2.672238e-12, + -7307.5839, 8.25335614] + - [4.3395271, 2.4838874e-04, -8.2921852e-08, 1.2342319e-11, -2.3755818e-17, + -7528.1081, 2.53729424] +- name: ALCL+ + composition: {Al: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8698352, 6.6534586e-03, -1.1327707e-05, 9.0702974e-09, -2.779464e-12, + 1.0259741e+05, 10.0199526] + - [4.6284965, -3.4750535e-04, 2.2997351e-07, -2.4279798e-11, -2.6440544e-16, + 1.0220447e+05, 1.43039989] +- name: ALCLF + composition: {Al: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2175968, 0.014524549, -2.3922488e-05, 1.8621609e-08, -5.5903667e-12, + -6.0305508e+04, 12.2718185] + - [6.4262622, 6.7861168e-04, -3.1186392e-07, 6.2142379e-11, -4.2519573e-15, + -6.0938769e+04, -3.06227076] +- name: ALCLF+ + composition: {Al: 1, Cl: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7341292, 0.013889043, -2.2222539e-05, 1.6937683e-08, -5.0061342e-12, + 3.1647755e+04, 6.66914747] + - [6.8835905, 7.0509366e-04, -3.1366088e-07, 6.160731e-11, -4.4490537e-15, + 3.100599e+04, -8.48211353] +- name: ALCLF2 + composition: {Al: 1, Cl: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4905245, 0.023410622, -3.6730802e-05, 2.7577485e-08, -8.0570874e-12, + -1.2197857e+05, 10.3598344] + - [8.8674544, 1.2933319e-03, -5.7468796e-07, 1.1278419e-10, -8.1398154e-15, + -1.230925e+05, -15.6007846] +- name: ALCL2 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-4.13632915] +- name: ALCL2F + composition: {Al: 1, Cl: 2, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2551664, 0.022016789, -3.6276986e-05, 2.8274842e-08, -8.5011095e-12, + -9.7088887e+04, 8.02488765] + - [9.1476067, 9.7669159e-04, -4.3488676e-07, 8.5464075e-11, -6.1739474e-15, + -9.8060287e+04, -15.3791197] +- name: ALCL3 + composition: {Al: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9132665, 0.021031864, -3.6546931e-05, 2.9586812e-08, -9.1451005e-12, + -7.2441056e+04, 4.94299604] + - [9.4041083, 6.8641872e-04, -3.066385e-07, 6.0391509e-11, -4.3693574e-15, + -7.3285813e+04, -16.2963831] +- name: ALF + composition: {Al: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6472925, 6.0822686e-03, -8.5963429e-06, 5.8979837e-09, -1.5886765e-12, + -3.294926e+04, 9.31391243] + - [4.1261395, 4.6268054e-04, -1.7477733e-07, 3.0015484e-11, 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8.9620599e-11, -6.4609825e-15, + 8899.1943, -9.45969765] +- name: ALF2- + composition: {Al: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.671535, 0.015601944, -2.4419322e-05, 1.8253169e-08, -5.3064775e-12, + -1.105086e+05, 12.3382337] + - [6.2666745, 8.3711172e-04, -3.6840021e-07, 7.0150477e-11, -4.6876298e-15, + -1.112529e+05, -5.02117966] +- name: ALF2O + composition: {Al: 1, F: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.087409, 0.023833239, -3.6062983e-05, 2.6268919e-08, -7.485676e-12, + -1.350654e+05, 11.8936718] + - [8.8205622, 1.2548694e-03, -5.4524465e-07, 1.203686e-10, -9.6483599e-15, + -1.3630668e+05, -16.0428722] +- name: ALF2O- + composition: {Al: 1, F: 2, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9197597, 0.024094013, -3.6080944e-05, 2.6067848e-08, -7.3808379e-12, + -1.5918152e+05, 11.8310822] + - [8.6142786, 1.5784596e-03, -7.0029115e-07, 1.3729212e-10, -9.9013985e-15, + -1.6040336e+05, -15.8792508] +- name: ALF3 + composition: {Al: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.10285412, 0.0223455765, -3.1458869e-05, 2.11582073e-08, -5.53896073e-12, + -1.47126797e+05, 10.1597069] + - [8.72897229, 1.31428559e-03, -5.17599581e-07, 8.86782789e-11, -5.52837363e-15, + -1.4839033e+05, -17.5036661] +- name: ALF4- + composition: {Al: 1, F: 4, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5878593, 0.039930441, -6.5736914e-05, 5.1163055e-08, -1.5358695e-11, + -2.4159649e+05, 11.301577] + - [11.471451, 1.7525786e-03, -7.8064227e-07, 1.5344474e-10, -1.1086374e-14, + -2.4336036e+05, -31.198075] +- name: ALH + composition: {Al: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6576857, -1.9744698e-03, 6.8663398e-06, -6.2041404e-09, 1.8663103e-12, + 3.0146458e+04, 2.08851103] + - [3.3366898, 1.2877864e-03, -4.9869941e-07, 9.2294633e-11, -6.3451694e-15, + 3.0091761e+04, 3.09548823] +- name: ALI + composition: {Al: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.37619386, 6.20358e-03, -1.33437988e-05, 1.2897804e-08, -4.59262508e-12, + 6984.68944, 9.20980277] + - [4.30067835, 3.94526798e-04, -1.94717877e-07, 4.31766594e-11, -2.50995942e-15, + 6877.33839, 5.1955499] +- name: ALI3 + composition: {Al: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.9761298, 0.013212778, -2.3829073e-05, 1.9796393e-08, -6.2336276e-12, + -2.5741585e+04, 2.14766716] + - [9.7092496, 3.3664692e-04, -1.5094854e-07, 2.9813158e-11, -2.1617994e-15, + -2.6233996e+04, -10.6639943] +- name: ALN + composition: {Al: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.644865, 6.5416876e-03, -9.8625339e-06, 7.1882323e-09, -2.0444845e-12, + 6.1897382e+04, 10.8478644] + - [4.1450468, 4.8560962e-04, -2.0126409e-07, 4.1259488e-11, -2.8854308e-15, + 6.158324e+04, 3.58234298] +- name: ALO + composition: {Al: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8116103, 3.9584261e-03, -3.3695304e-06, 6.7330497e-10, 4.0089455e-13, + 7065.5037, 9.20895753] + - [3.3139064, 1.0452421e-03, 2.7485533e-07, -1.7928606e-10, 1.9987813e-14, + 7094.3336, 7.20963423] +- name: ALO+ + composition: {Al: 1, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9414434, 5.2592168e-03, -7.3439073e-06, 5.3316783e-09, -1.5783336e-12, + 1.1837469e+05, 9.73538252] + - [4.1908467, 6.9358198e-04, -3.4459999e-07, 7.6172327e-11, -5.90324e-15, + 1.1807439e+05, 3.52951982] +- name: ALO- + composition: {Al: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7226754, 4.9475518e-03, -5.7571754e-06, 3.14244e-09, 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7.415783e-06, -1.1354602e-08, 4.5569559e-12, + -2.2586797e+04, 10.0753303] + - [3.6860674, 3.3636822e-03, -1.2466244e-06, 2.1382205e-10, -1.3898319e-14, + -2.3046105e+04, 3.69015559] +- name: ALOH+ + composition: {Al: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9603439, 7.919114e-03, -2.2857959e-06, -4.0103789e-09, 2.5707596e-12, + 6.4510185e+04, 14.1061776] + - [4.1501987, 2.8925212e-03, -1.0565414e-06, 1.7945167e-10, -1.1587014e-14, + 6.3892888e+04, 2.64013812] +- name: ALOH- + composition: {Al: 1, O: 1, H: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9130204, 5.9530715e-03, -3.0558054e-06, -1.2598709e-09, 1.2886094e-12, + -2.8781827e+04, 10.6224669] + - [4.3010718, 2.1668503e-03, -7.3988645e-07, 1.1821055e-10, -7.2208841e-15, + -2.9134095e+04, 3.52700755] +- name: ALO2 + composition: {Al: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2545148, 0.014275844, -2.1103248e-05, 1.5056259e-08, -4.2142614e-12, + -1.1812582e+04, 8.30255493] + - [6.6064641, 1.0802252e-03, -5.2229344e-07, 1.132422e-10, -8.5290968e-15, + -1.2532432e+04, -8.01717587] +- name: ALO2- + composition: {Al: 1, O: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0812038, 0.013039654, -1.7119922e-05, 1.09787e-08, -2.794212e-12, + -6.0206203e+04, 7.50156686] + - [6.3687482, 1.279203e-03, -5.6503991e-07, 1.1046379e-10, -7.9512442e-15, + -6.0972009e+04, -8.79879504] +- name: ALO2H + composition: {Al: 1, O: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4800456, 0.016149264, -1.6033524e-05, 6.4466166e-09, -4.0994769e-13, + -5.6682759e+04, 12.307071] + - [6.4264346, 3.2230362e-03, -1.2139348e-06, 2.10745e-10, -1.3828e-14, + -5.7626154e+04, -7.45759256] +- name: ALS + composition: {Al: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 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temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.509198, 0.049077436, -8.7208726e-05, 7.1723432e-08, -2.2424328e-11, + -1.6051784e+05, -14.0840671] + - [20.794003, 1.3914247e-03, -6.2213671e-07, 1.2259377e-10, -8.8727585e-15, + -1.6240472e+05, -62.4731881] +- name: AL2F6 + composition: {Al: 2, F: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1618118, 0.06889889, -1.096586e-04, 8.3293342e-08, -2.4561049e-11, + -3.1994248e+05, 12.212564] + - [18.829846, 3.620223e-03, -1.6085552e-06, 3.1566252e-10, -2.2780287e-14, + -3.231511e+05, -63.240079] +- name: AL2I6 + composition: {Al: 2, I: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [16.225498, 0.025938439, -4.7642352e-05, 4.0083685e-08, -1.2737184e-11, + -6.4519497e+04, -26.5404143] + - [21.503191, 5.7594193e-04, -2.5839028e-07, 5.1045977e-11, -3.7017738e-15, + -6.5449131e+04, -51.1660663] +- name: AL2O + composition: {Al: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0732656, 0.011307613, -1.6565162e-05, 1.1784284e-08, -3.3005503e-12, + -1.905423e+04, 4.40834831] + - [6.7720627, 8.2550092e-04, -3.6291001e-07, 6.95313e-11, -4.7345211e-15, + -1.9643197e+04, -8.77233129] +- name: AL2O+ + composition: {Al: 2, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1045736, 0.011978351, -1.8522589e-05, 1.3756691e-08, -3.9867423e-12, + 7.6852703e+04, 5.10257248] + - [6.8797855, 7.0749877e-04, -3.1419244e-07, 6.1640983e-11, -4.4478698e-15, + 7.6270756e+04, -8.33181442] +- name: AL2O2 + composition: {Al: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7596411, 0.029997599, -5.2190497e-05, 4.2282686e-08, -1.307536e-11, + -4.9226032e+04, 11.100772] + - [9.1590976, 9.6853927e-04, -4.3258513e-07, 8.517884e-11, -6.161537e-15, + -5.0428059e+04, -19.156468] +- name: AL2O2+ + composition: {Al: 2, O: 2, E: -1} 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-4.3887522e-06, 1.5161078e-09, 3.2646195e-14, + 1.6001361e+04, 8.34533209] + - [4.1020571, 4.8659193e-04, -1.8864326e-07, 3.5833342e-11, -2.5099069e-15, + 1.5687958e+04, 1.95525119] +- name: BCL+ + composition: {B: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8124197, 4.6006392e-03, -4.8119962e-06, 1.9672216e-09, -1.3837802e-13, + 1.4744849e+05, 9.15668245] + - [4.1060888, 4.727417e-04, -1.7928584e-07, 3.2416137e-11, -2.0545758e-15, + 1.4713097e+05, 2.64272945] +- name: BCLF + composition: {B: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3120234, 7.4198763e-03, -4.3485949e-06, -1.1374057e-09, 1.376389e-12, + -3.9017548e+04, 10.9483563] + - [5.7076757, 1.4100203e-03, -6.0114137e-07, 1.1367044e-10, -7.9368063e-15, + -3.9693327e+04, -1.53503838] +- name: BCL2 + composition: {B: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2974786, 0.012082576, -1.6123755e-05, 9.6265856e-09, -2.0599199e-12, + -1.0956537e+04, 11.0425333] + - [6.4459838, 5.7927948e-04, -2.6049705e-07, 6.3596358e-11, -5.3982215e-15, + -1.1661304e+04, -4.46086977] +- name: BCL2+ + composition: {B: 1, Cl: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2704931, 0.010603791, -1.4229838e-05, 8.5372831e-09, -1.8349671e-12, + 7.9436016e+04, 4.07645069] + - [6.9266627, 6.7777633e-04, -3.2101496e-07, 6.8344422e-11, -5.0073592e-15, + 7.8857822e+04, -8.93462661] +- name: BCL2- + composition: {B: 1, Cl: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2358791, 0.011690219, -1.4778259e-05, 8.2181546e-09, -1.5657913e-12, + -1.8981815e+04, 10.6900104] + - [6.3518218, 7.7028848e-04, -4.4699863e-07, 1.3831178e-10, -1.3221995e-14, + -1.9705432e+04, -4.77472073] +- name: BCL3 + composition: {B: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7395265, 0.018105813, -2.1340461e-05, 1.0828335e-08, -1.7325967e-12, + -5.0214609e+04, 9.05312747] + - [8.598538, 1.5531923e-03, -6.7000602e-07, 1.2789112e-10, -9.0000059e-15, + -5.1357071e+04, -15.1584297] +- name: BF + composition: {B: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4613609, -9.5685468e-04, 6.0135744e-06, -6.4978057e-09, 2.2355349e-12, + -1.496982e+04, 4.46077963] + - [3.5771888, 1.0192908e-03, -4.1251564e-07, 7.7196438e-11, -5.3498741e-15, + -1.5127264e+04, 3.26612243] +- name: BF2 + composition: {B: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0309303, 7.2411021e-03, -2.8250919e-06, -2.8920413e-09, 2.0046102e-12, + -7.2151102e+04, 10.4457035] + - [5.4447457, 1.7533211e-03, -7.8444474e-07, 1.5719859e-10, -1.1311071e-14, + -7.2860367e+04, -2.2733192] +- name: BF2+ + composition: {B: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3146474, 8.6443654e-03, -6.7525396e-06, 1.3383665e-09, 4.511491e-13, + 3.7483649e+04, 5.90468978] + - [5.8127638, 1.8193424e-03, -7.7103457e-07, 1.4489782e-10, -9.9809156e-15, + 3.6794801e+04, -7.00431192] +- name: BF2- + composition: {B: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1424581, 6.4104579e-03, -1.2386461e-06, -4.12201e-09, 2.3472367e-12, + -9.7672964e+04, 9.22523232] + - [5.3100348, 2.0020439e-03, -9.723551e-07, 2.1641443e-10, -1.6640881e-14, + -9.8336928e+04, -2.32776078] +- name: BF3 + composition: {B: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4468244, 0.015276312, -1.0784617e-05, 6.8907502e-10, 1.4893187e-12, + -1.3790135e+05, 12.5678211] + - [7.0241985, 3.2221559e-03, -1.3705154e-06, 2.5919671e-10, -1.812231e-14, + -1.3918072e+05, -11.1843009] +- name: BH + composition: {B: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6862206, -1.3055435e-03, 2.6742105e-06, -9.1073738e-10, -1.5591136e-13, + 5.217633e+04, -0.0552454012] + - [2.8919079, 1.5832946e-03, -5.8261729e-07, 1.0242068e-10, -6.7669569e-15, + 5.2328714e+04, 3.79624329] +- name: BHF2 + composition: {B: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4053602, 9.2755844e-03, 1.3386461e-06, -8.6807895e-09, 4.1211015e-12, + -8.9388409e+04, 12.8880441] + - [5.3184527, 4.7444466e-03, -1.9337858e-06, 3.5508382e-10, -2.4293667e-14, + -9.0375012e+04, -3.04314031] +- name: BH2 + composition: {B: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3958282, 7.477626e-03, -7.2019514e-06, 4.5826398e-09, -1.251068e-12, + 2.316265e+04, 6.07647039] + - [3.3625285, 3.9012854e-03, -1.5097551e-06, 2.6672805e-10, -1.7713053e-14, + 2.2919028e+04, 1.25928259] +- name: BH3 + composition: {B: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9487033, -5.2170543e-04, 7.6481164e-06, -4.6148694e-09, 5.6318616e-13, + 1.1618809e+04, -0.0455174579] + - [2.0621726, 7.2655895e-03, -2.7510337e-06, 4.7803709e-10, -3.1334285e-14, + 1.1923753e+04, 8.84945083] +- name: BN + composition: {B: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5375065, -1.3556586e-03, 6.2214189e-06, -6.1683269e-09, 1.9872461e-12, + 5.6329743e+04, 5.56317675] + - [3.5981832, 8.7176805e-04, -2.9972644e-07, 5.6036944e-11, -4.0750421e-15, + 5.6171241e+04, 4.60022525] +- name: BO + composition: {B: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.729725, -2.0878324e-03, 5.7362849e-06, -4.3894828e-09, 1.0916632e-12, + -1061.8859, 3.62554104] + - [3.1564956, 1.3816589e-03, -5.504963e-07, 9.9116678e-11, -6.4164546e-15, + -1030.3422, 6.03748954] +- name: BOCL + composition: {B: 1, O: 1, Cl: 1} 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composition: {B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1212048, 8.4680883e-03, -4.5972278e-06, -1.6420021e-09, 1.6658233e-12, + -3.5483307e+04, 7.54789163] + - [5.8198434, 1.8626574e-03, -8.1302797e-07, 1.5735821e-10, -1.0944238e-14, + -3.6255117e+04, -6.56090797] +- name: BO2- + composition: {B: 1, O: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4916337, 9.7470644e-03, -8.7640864e-06, 3.5802544e-09, -4.0611221e-13, + -8.4641218e+04, 9.2268957] + - [4.8805169, 2.6743651e-03, -1.0932194e-06, 2.0080873e-10, -1.3717769e-14, + -8.5284324e+04, -3.0092764] +- name: BS + composition: {B: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1742046, 9.8544972e-04, 2.7711319e-06, -4.3751801e-09, 1.7616179e-12, + 2.8230624e+04, 7.5338624] + - [3.7068542, 9.8682895e-04, -4.7495266e-07, 1.0654601e-10, -8.0519643e-15, + 2.8012816e+04, 4.4246209] +- name: B2 + composition: {B: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.79099744, -5.87536359e-03, 3.00514162e-05, -3.91439173e-08, 1.60419428e-11, + 9.87229998e+04, 3.43463203] + - [5.23869155, -5.23607507e-04, 1.69704978e-07, -2.06549042e-11, 9.41435925e-16, + 9.79873828e+04, -6.00742217] +- name: B2O + composition: {B: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.529473, 3.1993826e-03, 3.0329257e-06, -5.7491255e-09, 2.2847349e-12, + 1.0363201e+04, 6.23963143] + - [4.7300538, 2.3941486e-03, -1.0008324e-06, 1.869751e-10, -1.2953672e-14, + 9885.3354, -0.635851289] +- name: B2O2 + composition: {B: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6807078, 0.015361132, -1.8606097e-05, 1.2171451e-08, -3.2411018e-12, + -5.6486647e+04, 4.35612734] + - [6.9938574, 3.5940393e-03, -1.4753611e-06, 2.7225124e-10, -1.8695996e-14, + -5.7296178e+04, -12.1677771] +- name: B2O3 + composition: {B: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6608837, 0.020262076, -2.1947338e-05, 1.2253004e-08, -2.7038402e-12, + -1.0236524e+05, 8.10622068] + - [8.3994106, 4.7436338e-03, -1.9552304e-06, 3.6187749e-10, -2.4907232e-14, + -1.0357158e+05, -15.8100009] +- name: B3O3CL3 + composition: {B: 3, O: 3, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0444983, 0.054260597, -5.5750761e-05, 2.2223128e-08, -1.4181295e-12, + -1.9941632e+05, 9.05672255] + - [19.282564, 6.3172581e-03, -2.7242926e-06, 5.204791e-10, -3.667779e-14, + -2.0320883e+05, -67.8851521] +- name: B3O3F3 + composition: {B: 3, O: 3, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0798861, 0.045636592, -3.3098826e-05, 2.5538839e-09, 4.4358761e-12, + -2.8712213e+05, 11.4753917] + - [16.858616, 8.8685754e-03, -3.7881058e-06, 7.1870401e-10, -5.0376917e-14, + -2.9093104e+05, -59.8587523] +- name: B3O3H3 + composition: {B: 3, O: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.76989078, 0.02534259, 1.22486701e-05, -3.73057611e-08, 1.74556897e-11, + -1.48431026e+05, 11.5218019] + - [12.1201212, 0.0122811209, -4.60922487e-06, 7.65824542e-10, -4.67623793e-14, + -1.51648629e+05, -39.8918007] +- name: Ba + composition: {Ba: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5038777, -3.7803914e-05, 1.2914966e-07, -1.8400409e-10, 9.2934829e-14, + 2.0792544e+04, 6.21674222] + - [7.9730545, -0.011161215, 7.1172147e-06, -1.5336673e-09, 1.08767e-13, + 1.8889966e+04, -23.4876848] +- name: BaBr + composition: {Ba: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1714553, 1.5960813e-03, -2.8886542e-06, 2.4767147e-09, -7.98307e-13, + -1.4594495e+04, 8.38620677] + - [4.3689774, 3.9075887e-04, -2.9901749e-07, 1.0641301e-10, -9.8416049e-15, + -1.4617685e+04, 7.52526087] +- name: BaBr2 + composition: {Ba: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.3405275, 3.0561952e-03, -5.7285864e-06, 4.8875968e-09, -1.5688081e-12, + -5.3062316e+04, 4.31943715] + - [6.9502338, 5.8066023e-05, -2.6195428e-08, 5.1992828e-12, -3.785277e-16, + -5.3166842e+04, 1.49002755] +- name: BaCL + composition: {Ba: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9781148, 2.1803218e-03, -3.4342565e-06, 2.5182212e-09, -6.9058027e-13, + -1.8366937e+04, 7.92426104] + - [4.6675238, -2.2187251e-04, 8.127068e-08, 3.0216962e-11, -5.3183301e-15, + -1.8542142e+04, 4.46444204] +- name: BaCL2 + composition: {Ba: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.0571238, 3.8426149e-03, -6.2683205e-06, 4.6196665e-09, -1.2744768e-12, + -6.1914536e+04, 3.76179166] + - [6.9138637, 9.8213963e-05, -4.3268348e-08, 8.3969006e-12, -5.9892085e-16, + -6.2076051e+04, -0.305863075] +- name: BaF + composition: {Ba: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3537506, 4.381958e-03, -6.6405929e-06, 4.6143229e-09, -1.1971518e-12, + -3.9892956e+04, 9.45758926] + - [4.3587125, 3.0110738e-04, -2.2863315e-07, 8.9865554e-11, -8.7657595e-15, + -4.0101376e+04, 4.60148546] +- name: BaF+ + composition: {Ba: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1617464, 4.8876079e-03, -7.1219882e-06, 4.7144971e-09, -1.1458983e-12, + 1.6960464e+04, 9.54623291] + - [6.4945565, -4.1130056e-03, 2.5882808e-06, -5.0458698e-10, 3.071956e-14, + 1.5960651e+04, -7.88498449] +- name: BaF2 + composition: {Ba: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.0968239, 7.422625e-03, -1.1682833e-05, 8.3296218e-09, -2.2216856e-12, + -9.8431595e+04, 5.43692086] + - [6.7977159, 2.2932196e-04, -1.0053521e-07, 1.9428566e-11, -1.3807507e-15, + -9.8763114e+04, -2.69528324] +- name: BaOH + composition: {Ba: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6681831, 0.016883976, -3.1031777e-05, 2.6421048e-08, -8.3953588e-12, + -2.8554668e+04, 11.3434092] + - [5.5178468, 1.4780903e-03, -5.7823307e-07, 1.4040222e-10, -1.2035765e-14, + -2.8959074e+04, -1.49787288] +- name: BaOH+ + composition: {Ba: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.709049, 0.016726525, -3.0767927e-05, 2.6210448e-08, -8.3303839e-12, + 3.1255079e+04, 10.4707909] + - [5.5126019, 1.401384e-03, -4.2350216e-07, 6.0578363e-11, -3.3519653e-15, + 3.0871349e+04, -2.107673] +- name: BaO2H2 + composition: {Ba: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7909356, 0.032075449, -5.9350806e-05, 5.0776385e-08, -1.6181131e-11, + -7.7483558e+04, 8.94869323] + - [9.0824735, 2.7368311e-03, -8.1753678e-07, 1.1534884e-10, -6.2833756e-15, + -7.8186586e+04, -14.6886716] +- name: BaS + composition: {Ba: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4816171, 4.5658135e-03, -8.272641e-06, 6.9372594e-09, -2.2000243e-12, + 3363.6488, 9.04422506] + - [4.4402587, 7.4269398e-04, -1.1795681e-06, 5.7618638e-10, -6.7546324e-14, + 3115.982, 4.28598436] +- name: Be + composition: {Be: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 3.8222646e+04, 2.14617316] + - [2.29438566, 4.11669841e-04, -2.64730832e-07, 6.25681388e-11, -3.89281007e-15, + 3.82958055e+04, 3.26731942] +- name: Be+ + composition: {Be: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.45893693e+05, 2.83922927] + - [2.50168976, -5.10373647e-06, 5.2748109e-09, -2.16155049e-12, 3.00713026e-16, + 1.45893277e+05, 2.83066847] +- name: BeBO2 + composition: {Be: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.006912, 0.018044824, -1.6917581e-05, 6.0865373e-09, -1.7276285e-13, + -5.9234197e+04, 15.8055571] + - [6.9108376, 3.2668684e-03, -1.367812e-06, 2.5576211e-10, -1.7727741e-14, + -6.0505715e+04, -9.16165805] +- name: BeBr + composition: {Be: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6591457, 6.7027278e-03, -1.0403711e-05, 7.7655194e-09, -2.2530918e-12, + 1.3433096e+04, 10.735652] + - [4.1943887, 3.9939023e-04, -1.4838873e-07, 2.6762272e-11, -1.5626127e-15, + 1.3115464e+04, 3.32294845] +- name: BeBr2 + composition: {Be: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.6422283, 9.0084451e-03, -1.2698556e-05, 8.7558985e-09, -2.3923194e-12, + -2.9265435e+04, 4.30011933] + - [6.8344872, 7.5429287e-04, -3.3368206e-07, 6.5302349e-11, -4.7041096e-15, + -2.9757117e+04, -6.47179187] +- name: BeCL + composition: {Be: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8321987, 4.4566764e-03, -4.4482161e-06, 1.5852587e-09, 4.5206894e-15, + 6290.6248, 8.89156051] + - [4.1052878, 4.7461701e-04, -1.7996528e-07, 3.2563903e-11, -2.065284e-15, + 5975.306, 2.46451741] +- name: BeCL+ + composition: {Be: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8965984, 5.1267492e-03, -6.4427911e-06, 3.563264e-09, -6.5925088e-13, + 1.1671466e+05, 7.83727045] + - [5.38275, -1.8471198e-03, 1.1123683e-06, -1.6952994e-10, 6.1007091e-15, + 1.1599717e+05, -5.06224135] +- name: BeCLF + composition: {Be: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1024381, 8.501749e-03, -8.9093963e-06, 4.0076232e-09, -5.1627539e-13, + -7.0468736e+04, 4.09916281] + - [6.4402791, 1.1463693e-03, -4.854536e-07, 9.1287865e-11, -6.3443549e-15, + -7.1059771e+04, -7.72869969] +- name: BeCL2 + composition: {Be: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.4927125, 8.0535545e-03, -8.8319239e-06, 4.0897049e-09, -5.3498092e-13, + -4.4952881e+04, 2.69582141] + - [6.7043191, 8.7166468e-04, -3.7255053e-07, 7.0567006e-11, -4.933536e-15, + -4.5494558e+04, -8.42201229] +- name: BeF + composition: {Be: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2761862, 2.5233759e-04, 4.0939944e-06, -5.312815e-09, 1.99549e-12, + -2.1445924e+04, 5.86499651] + - [3.7095295, 8.93836e-04, -3.6113068e-07, 6.7601092e-11, -4.6420833e-15, + -2.1660052e+04, 3.16419241] +- name: BeF2 + composition: {Be: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5234274, 9.3890284e-03, -9.5636208e-06, 4.2920989e-09, -5.7751113e-13, + -9.7130461e+04, 4.88397539] + - [6.0457631, 1.5629374e-03, -6.6108197e-07, 1.2447551e-10, -8.6716063e-15, + -9.7779127e+04, -7.91788261] +- name: BeH + composition: {Be: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7312305, -1.9143548e-03, 4.8910325e-06, -3.2925883e-09, 6.6638562e-13, + 3.756556e+04, 0.388608523] + - [3.0570218, 1.4977223e-03, -5.6872963e-07, 1.0260817e-10, -6.9166979e-15, + 3.7639513e+04, 3.40027478] +- name: BeH+ + composition: {Be: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7095712, -1.5852031e-03, 3.6228769e-06, -1.8933221e-09, 1.7173264e-13, + 1.3802866e+05, -0.282896408] + - [2.9015992, 1.6751761e-03, -6.6805503e-07, 1.2510951e-10, -8.1741466e-15, + 1.3816812e+05, 3.55562916] +- name: BeI + composition: {Be: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7826122, 6.8410348e-03, -1.1389896e-05, 8.9924128e-09, -2.7277686e-12, + 1.9396183e+04, 11.0789367] + - [4.2600493, 3.4320819e-04, -1.2759477e-07, 2.4189709e-11, -1.4570142e-15, + 1.9110352e+04, 4.0476677] +- name: BeI2 + composition: {Be: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9373786, 8.7404737e-03, -1.3114724e-05, 9.4928494e-09, -2.6926336e-12, + -9461.6005, 4.82951137] + - [7.0011262, 5.6878872e-04, -2.5253755e-07, 4.9541054e-11, -3.5747204e-15, + -9903.8859, -5.21025523] +- name: BeN + composition: {Be: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1684286, 1.0282483e-03, 2.7376017e-06, -4.3481099e-09, 1.7534453e-12, + 5.0310451e+04, 6.66252496] + - [3.7855937, 8.2386575e-04, -3.2711602e-07, 6.1551888e-11, -4.2809041e-15, + 5.006618e+04, 3.10558526] +- name: BeO + composition: {Be: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78974248, -3.24896226e-03, 1.12988533e-05, -1.18056315e-08, 4.20675761e-12, + 1.53410696e+04, 2.73905306] + - [5.66778473, -4.07847614e-03, 3.41112608e-06, -8.21052371e-10, 6.13773279e-14, + 1.4589958e+04, -8.085807] +- name: BeOH + composition: {Be: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9139148, 0.013507159, -1.8531687e-05, 1.2942471e-08, -3.5438961e-12, + -1.4819683e+04, 10.9928305] + - [4.611672, 2.3972013e-03, -8.5489162e-07, 1.4309062e-10, -9.1112399e-15, + -1.5361838e+04, -1.98829207] +- name: BeOH+ + composition: {Be: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9280982, 0.01353424, -1.8654026e-05, 1.3073921e-08, -3.5900576e-12, + 9.0368305e+04, 10.225727] + - [4.6223527, 2.3902571e-03, -8.5549473e-07, 1.4441671e-10, -9.3560294e-15, + 8.9829436e+04, -2.72614661] +- name: BeO2H2 + composition: {Be: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.24184393, 0.039913568, -6.4588281e-05, 5.1023476e-08, -1.5479205e-11, + -8.2741045e+04, 17.313626] + - [7.8550478, 4.647758e-03, -1.6502834e-06, 2.7670623e-10, -1.7826298e-14, + -8.4106259e+04, -18.429466] +- name: BeS + composition: {Be: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9022538, 3.1897413e-03, -1.3651825e-06, -1.509271e-09, 1.2275929e-12, + 3.071076e+04, 7.87585064] + - [5.2040734, -3.8742022e-03, 4.2578891e-06, -1.2560599e-09, 1.1343403e-13, + 3.0226084e+04, -3.57801196] +- name: Be2O + composition: {Be: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7527897, 8.9648699e-03, -5.5859247e-06, -3.4769188e-10, 1.1015472e-12, + -8717.4709, 8.45191895] + - [5.4549734, 2.1970385e-03, -9.2919578e-07, 1.749641e-10, -1.2189982e-14, + -9495.8985, -5.67042265] +- name: Be2OF2 + composition: {Be: 2, O: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8600026, 0.019438982, -1.881876e-05, 7.1009503e-09, -3.7225258e-13, + -1.4703959e+05, 3.24173341] + - [10.311343, 2.9258151e-03, -1.2481987e-06, 2.3652169e-10, -1.655916e-14, + -1.4844623e+05, -24.487683] +- name: Be2O2 + composition: {Be: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7102739, 0.018244939, -1.4377253e-05, 2.1268816e-09, 1.4691993e-12, + -5.0512366e+04, 15.2145102] + - [7.1783652, 3.0796926e-03, -1.3162273e-06, 2.4970614e-10, -1.7496339e-14, + -5.1984876e+04, -12.9255948] +- name: Be3O3 + composition: {Be: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0002692, 0.020005172, 5.7517847e-07, -1.7092805e-08, 8.4862785e-12, + -1.2826867e+05, 15.620953] + - [9.1907322, 7.3623701e-03, -3.1292729e-06, 5.9162589e-10, -4.1360194e-14, + -1.3061849e+05, -23.31688] +- name: Be4O4 + composition: {Be: 4, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - 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5000.0] + data: + - [2.2605576, 0.015422323, -9.8956674e-06, -7.8345046e-10, 2.1211892e-12, + 4.9365338e+04, 13.5784551] + - [7.0225406, 3.2441271e-03, -1.3864875e-06, 2.6323637e-10, -1.8464402e-14, + 4.8022318e+04, -11.2065339] +- name: CF4 + composition: {C: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.05143992, 0.0278246468, -2.4652526e-05, 6.74548304e-09, 9.18909316e-13, + -1.13574067e+05, 18.1900899] + - [9.47215359, 3.59525216e-03, -1.40378502e-06, 2.39188188e-10, -1.48558906e-14, + -1.15816337e+05, -24.9709091] +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.52090627, 1.76537235e-03, -4.61475705e-07, 5.92885472e-11, -3.34731962e-15, + 7.11314363e+04, 7.40532163] +- name: CH+ + composition: {C: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.53796552, -7.59260194e-05, -6.09566708e-07, 2.00819522e-09, -1.00806821e-12, + 1.95057229e+05, 0.523237838] + - [4.53726693, -2.05165403e-03, 1.6958717e-06, -3.51097709e-10, 2.22129197e-14, + 1.94661079e+05, -5.02782224] +- name: CHCL + composition: {C: 1, H: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.9613611, 6.1151916e-03, -4.520318e-06, 1.3093389e-09, 7.1578086e-14, + 3.5959983e+04, 9.74349584] + - [5.1566036, 4.5888325e-04, 4.4749023e-07, -1.3606787e-10, 1.0242445e-14, + 3.5310577e+04, -1.75116146] +- name: CHCLF2 + composition: {C: 1, H: 1, Cl: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.468112, 0.015883945, -2.8209015e-06, -1.0478132e-08, 6.0704896e-12, + -5.9570879e+04, 15.1934234] + - [7.9029827, 4.62519e-03, -1.6489867e-06, 2.5910429e-10, -1.4836212e-14, + -6.1234266e+04, -13.7342976] +- name: CHCL2F + composition: {C: 1, H: 1, Cl: 2, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.1107159, 0.016295891, -4.7331187e-06, -9.479816e-09, 6.132375e-12, + -3.5862211e+04, 12.9638499] + - [8.5083923, 4.0345713e-03, -1.4268226e-06, 2.2247303e-10, -1.2630173e-14, + -3.742791e+04, -15.4116621] +- name: CHCL3 + composition: {C: 1, H: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.6819801, 0.016611021, -6.6180801e-06, -8.129156e-09, 5.9433135e-12, + -1.4141844e+04, 9.98349958] + - [8.993803, 3.5652192e-03, -1.2537648e-06, 1.9479131e-10, -1.1032021e-14, + -1.5609e+04, -17.6316998] +- name: CHF3 + composition: {C: 1, H: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.7857094, 0.015961129, -1.5575015e-06, -1.1366911e-08, 6.127529e-12, + -8.4591125e+04, 16.4575908] + - [7.3870249, 5.1266924e-03, -1.8371775e-06, 2.9004643e-10, -1.6692089e-14, + -8.6367438e+04, -13.6102612] +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.74484879, 1.17960823e-03, 1.94502264e-06, -2.52932506e-09, 1.12447631e-12, + 4.55799523e+04, 1.62850125] + - [2.77723166, 3.83663476e-03, -1.3485322e-06, 2.11641255e-10, -1.23445662e-14, + 4.58590304e+04, 6.67286429] +- name: CH2CLF + composition: {C: 1, H: 2, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.0975533, 0.012551896, 2.7147036e-07, -9.1319841e-09, 4.4713573e-12, + -3.2973617e+04, 16.1681723] + - [5.9572783, 6.08797e-03, -2.0813759e-06, 3.1346215e-10, -1.7084878e-14, + -3.4280781e+04, -4.87988626] +- name: CH2CL2 + composition: {C: 1, H: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.3626127, 0.013885532, -2.0872167e-06, -8.6656158e-09, 4.9494315e-12, + -1.276123e+04, 15.0849058] + - [6.4991283, 5.567234e-03, -1.8887449e-06, 2.8233393e-10, -1.5256869e-14, + -1.4048813e+04, -7.01156159] +- name: CH2F2 + composition: {C: 1, H: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.9264078, 0.010529097, 3.4659915e-06, -9.6855999e-09, 3.8165322e-12, + -5.5505395e+04, 15.4769392] + - [5.2983112, 6.7568012e-03, -2.3401553e-06, 3.5722381e-10, -1.9789986e-14, + -5.6799215e+04, -3.52851131] +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.96866033, 5.80717546e-03, -1.97778534e-06, 3.07278752e-10, -1.78853897e-14, + 1.65388869e+04, 4.77944503] +- name: CH3CL + composition: {C: 1, H: 3, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.0672445, 9.2091523e-03, 3.0426054e-06, -8.0342062e-09, 3.2127443e-12, + -1.0896883e+04, 13.5839517] + - 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data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [5.75793307, 6.34911413e-03, -2.25814835e-06, 3.62026733e-10, -2.15651204e-14, + -7978.78384, -6.1077215] +- name: C2H3,vinyl + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [4.35105055, 7.49330091e-03, -2.64314586e-06, 4.21285906e-10, -2.49896119e-14, + 3.41546181e+04, 0.571676529] +- name: CH3CN + composition: {C: 2, H: 3, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.82484221, 4.10100359e-03, 2.14545679e-05, -2.87234543e-08, 1.11804146e-11, + 6288.38522, 5.54024211] + - [5.08576974, 9.7079704e-03, -3.48484946e-06, 5.6210676e-10, -3.3623467e-14, + 5458.53074, -3.26553903] +- name: CH3CO,acetyl + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + 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1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.72947627, -3.19343161e-03, 4.75353505e-05, -5.74590474e-08, 2.19312619e-11, + -2.15728799e+04, 4.10295455] + - [5.40417899, 0.0117229675, -4.2262683e-06, 6.83715733e-10, -4.09842676e-14, + -2.25931508e+04, -3.48117593] +- name: CH3COOH + composition: {C: 2, H: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.78936844, 0.0100001016, 3.42557978e-05, -5.09017919e-08, 2.06217504e-11, + -5.34752292e+04, 14.1059504] + - [7.67083678, 0.0135152695, -5.25874688e-06, 8.93185062e-10, -5.53180891e-14, + -5.57560971e+04, -15.467659] +- name: (HCOOH)2 + composition: {C: 2, H: 4, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7692385, 0.027224716, 1.7238053e-06, -2.0776724e-08, 9.9379949e-12, + -1.0104988e+05, 10.5054966] + - [12.207371, 0.013688851, -4.6840369e-06, 7.0511663e-10, -3.8369285e-14, + -1.0395938e+05, 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1.01351178e-09, -6.06937494e-14, + 1.41979978e+04, -14.1567638] +- name: CH3OCH3 + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.30562279, -2.14254272e-03, 5.30873244e-05, -6.23147136e-08, 2.30731036e-11, + -2.39866295e+04, 0.713264209] + - [5.64844183, 0.0163381899, -5.86802367e-06, 9.46836869e-10, -5.66504738e-14, + -2.5107469e+04, -5.96264939] +- name: C2H5OH + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.85868178, -3.7400674e-03, 6.95550267e-05, -8.86541147e-08, 3.5168443e-11, + -2.99961309e+04, 4.80192294] + - [6.5628977, 0.0152034264, -5.38922247e-06, 8.62150224e-10, -5.12824683e-14, + -3.15257984e+04, -9.47557644] +- name: CCN + composition: {C: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.67600724, 7.88842348e-03, -9.55326639e-06, 7.31344088e-09, -2.48035202e-12, + 9.54195535e+04, 5.8165195] + - [5.5359494, 1.93336181e-03, -7.43007993e-07, 1.25654167e-10, -7.70420035e-15, + 9.49028065e+04, -3.70380637] +- name: CNC + composition: {C: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.98958871, 5.21977832e-03, -5.81083706e-07, -3.3941652e-09, 1.76273084e-12, + 8.09656357e+04, 3.88721926] + - [5.93259696, 1.57914754e-03, -6.12333532e-07, 1.0386961e-10, -6.43161897e-15, + 8.03326833e+04, -6.60207157] +- name: C2N2 + composition: {C: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.32925325, 0.0261537847, -4.90003994e-05, 4.61917478e-08, -1.64323855e-11, + 3.56684424e+04, 9.86336227] + - [6.70544769, 3.64260339e-03, -1.3093425e-06, 2.16411061e-10, -1.3118741e-14, + 3.48608005e+04, -10.4803695] +- name: C2O + composition: {C: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.86345422, 0.0119732969, -1.81232501e-05, 1.53813634e-08, 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temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78794693, 9.48414335e-03, 2.42343368e-05, -3.6560401e-08, 1.48592356e-11, + 1.86261218e+04, 7.82822499] + - [6.54761132, 0.0133152246, -4.783331e-06, 7.71949814e-10, -4.61930808e-14, + 1.72714707e+04, -9.27486841] +- name: C3H6,propylene + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.83464524, 3.29078405e-03, 5.05228184e-05, -6.66251418e-08, 2.63707585e-11, + 753.838295, 7.53410995] + - [6.03870499, 0.0162963895, -5.82130624e-06, 9.35936483e-10, -5.58602903e-14, + -776.595092, -8.43824322] +- name: C3H6,cyclo- + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.83278555, -5.21027462e-03, 9.29582837e-05, -1.22753146e-07, 4.99191154e-11, + 5195.20057, 10.83067] + - [6.21663293, 0.0165393614, -5.90075961e-06, 9.48095473e-10, -5.65661737e-14, + 2959.37555, -13.6040607] +- name: C3H6O + composition: {C: 3, 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-6.71392095e-08, 2.58190081e-11, + 1.54641216e+04, 0.540967409] + - [6.9323209, 0.0186425873, -6.82359104e-06, 1.11910485e-09, -6.76783113e-14, + 1.40309558e+04, -12.2084283] +- name: C4H6,cyclo- + composition: {C: 4, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.91633433, -3.2058481e-03, 1.00263571e-04, -1.34248167e-07, 5.466701e-11, + 1.74732236e+04, 12.4817183] + - [7.84858253, 0.0180812892, -6.53186644e-06, 1.05842123e-09, -6.35253939e-14, + 1.46153461e+04, -20.8980257] +- name: C4H8,1-butene + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.42674073, 6.63946249e-03, 6.80652815e-05, -9.28753562e-08, 3.73473949e-11, + -2115.32796, 7.5469486] + - [8.02147991, 0.0226010707, -8.31284033e-06, 1.37803072e-09, -8.42175459e-14, + -4308.52153, -17.1170697] +- name: C4H8,cis2-buten + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.44417817, -5.20451694e-03, 9.62906577e-05, -1.20068814e-07, 4.68194825e-11, + -2917.41472, 3.46050733] + - [7.08335025, 0.023498243, -8.64483079e-06, 1.43160107e-09, -8.73762642e-14, + -4923.20266, -12.8709317] +- name: C4H8,tr2-butene + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.57278967, 3.76541017e-03, 6.52226708e-05, -8.30909522e-08, 3.20311342e-11, + -3579.03301, 0.537796708] + - [7.6251467, 0.0230451042, -8.49424864e-06, 1.41152554e-09, -8.64751757e-14, + -5401.02815, -16.198708] +- name: C4H8,isobutene + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.68049727, 0.0169414445, 3.51963555e-05, -5.43166856e-08, 2.20201636e-11, + -4120.99308, 8.11457149] + - [7.8355533, 0.0227459679, -8.36517549e-06, 1.3907625e-09, -8.53329969e-14, + -6163.56322, -17.6540719] +- name: C4H8,cyclo- + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.8114472, -9.68049998e-03, 1.27917694e-04, -1.63057125e-07, 6.4831479e-11, + 1871.0793, 8.60998196] + - [7.76331054, 0.023065335, -8.25983758e-06, 1.33412389e-09, -7.99363302e-14, + -1176.72008, -21.9148211] +- name: (CH3COOH)2 + composition: {C: 4, H: 8, O: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7.75481743, 0.0138918897, 8.32955609e-05, -1.20021855e-07, 4.90679645e-11, + -1.15185669e+05, -1.22446814] + - [15.8245208, 0.0261835117, -9.46098358e-06, 1.53337616e-09, -9.20476545e-14, + -1.19039141e+05, -51.1097617] +- name: C4H9,n-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.8243054, 5.5030908e-03, 7.4930033e-05, -1.02085943e-07, 4.13484714e-11, + 5540.78049, 2.17609509] + - [9.18975615, 0.0236322267, -8.64270985e-06, 1.42770515e-09, -8.70203716e-14, + 3377.02909, -21.560056] +- name: C4H9,i-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.54885235, 0.0178747638, 5.00782825e-05, -7.94475071e-08, 3.35802354e-11, + 4740.11588, 11.1849382] + - [9.43040607, 0.0234271349, -8.53599182e-06, 1.39748355e-09, -8.44057456e-14, + 2142.14862, -24.2207994] +- name: C4H9,s-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.03930607, 4.093871e-04, 9.15574112e-05, -1.19411713e-07, 4.75043987e-11, + 6423.27236, 8.24360444] + - [8.42611939, 0.0239379265, -8.56035783e-06, 1.3773516e-09, -8.22496005e-14, + 3964.84253, -16.9876875] +- name: C4H9,t-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6.87327133, -0.0185146306, 1.30560116e-04, -1.50832755e-07, 5.65358282e-11, + 4109.58938, 0.230016604] + - [6.63074656, 0.0259353745, -9.37163111e-06, 1.5184589e-09, -9.11190863e-14, + 2008.61323, -9.2058144] +- name: C4H10,isobutane + composition: {C: 4, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.45479276, 8.26057985e-03, 8.29886664e-05, -1.14647642e-07, 4.64570101e-11, + -1.84593931e+04, 4.92743175] + - [9.76991245, 0.025499721, -9.14142932e-06, 1.47328271e-09, -8.80800188e-14, + -2.14052647e+04, -30.0329101] +- name: C4H10,n-butane + composition: {C: 4, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6.14746806, 1.55947389e-04, 9.67913517e-05, -1.2548391e-07, 4.97816555e-11, + -1.75994402e+04, -1.09409879] + - [9.44535834, 0.0257858073, -9.23619122e-06, 1.48632755e-09, -8.87897158e-14, + -2.01382165e+04, -26.3470076] +- name: C4N2 + composition: {C: 4, N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.28116845, 0.0461273513, -8.53293243e-05, 7.93407779e-08, -2.80356399e-11, + 6.20401013e+04, 11.2898174] + - [10.48548, 5.69544889e-03, -2.12745547e-06, 3.52323196e-10, -2.14631729e-14, + 6.0462063e+04, -27.2266502] +- name: C5 + composition: {C: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.35873023, 0.0324350875, -5.9305847e-05, 5.60114864e-08, -2.03075176e-11, + 1.24376242e+05, 6.04915848] + - [9.57456888, 3.86016798e-03, -1.47558014e-06, 2.48048833e-10, -1.52660253e-14, + 1.23053517e+05, -23.713798] +- name: C5H6,1,3cyclo- + composition: {C: 5, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.861044032, 0.014804587, 7.21072084e-05, -1.13378398e-07, 4.86890482e-11, + 1.48017548e+04, 21.3536259] + - [9.97582745, 0.0189055233, -6.841103e-06, 1.10992117e-09, -6.66791427e-14, + 1.10816727e+04, -32.2096892] +- name: C5H8,cyclo- + composition: {C: 5, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.68980514, 2.09635533e-03, 1.13034459e-04, -1.54077581e-07, 6.27623564e-11, + 2458.27067, 15.307504] + - [9.64282423, 0.0242562834, -8.72089503e-06, 1.41190868e-09, -8.47267848e-14, + -1292.55032, -30.1225606] +- name: C5H10,1-pentene + composition: {C: 5, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.88356456, 5.10401267e-03, 9.78282156e-05, -1.32389227e-07, 5.32231507e-11, + -5168.23068, 3.41987031] + - [11.7397055, 0.0257467071, -9.25988701e-06, 1.51497885e-09, -9.17883939e-14, + -8462.74839, -35.4375619] +- name: C5H10,cyclo- + composition: {C: 5, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.70327955, -0.0115565354, 1.64111439e-04, -2.09368134e-07, 8.31054507e-11, + -1.10951786e+04, 11.9777761] + - [9.1329579, 0.030113043, -1.09169137e-05, 1.77298767e-09, -1.06575248e-13, + -1.51597372e+04, -29.2618828] +- name: C5H11,pentyl + composition: {C: 5, H: 11} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7.17401432, 3.80921588e-03, 1.04379065e-04, -1.3963405e-07, 5.60395117e-11, + 2528.70902, -1.1886863] + - [11.2985135, 0.0297314215, -1.09772714e-05, 1.82708895e-09, -1.11996026e-13, + -239.764167, -31.039591] +- name: C5H11,t-pentyl + composition: {C: 5, H: 11} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6.44622533, -9.54177763e-03, 1.37891362e-04, -1.69241631e-07, 6.53097127e-11, + 1508.37506, 5.43091742] + - [9.23121001, 0.0311688383, -1.12478586e-05, 1.82090658e-09, -1.09205395e-13, + -1600.69498, -20.6141974] +- name: C5H12,n-pentane + composition: {C: 5, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.8983679, 0.041203037, 1.2312175e-05, -3.6589501e-08, 1.5042509e-11, + -2.00915e+04, 18.679082] + - [13.546998, 0.028421786, -9.4174648e-06, 1.3893589e-09, -7.4212609e-14, + -2.457768e+04, -47.021175] +- name: C5H12,i-pentane + composition: {C: 5, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.0832882, 0.044571076, 8.2389934e-06, -3.5258047e-08, 1.5785762e-11, + -2.0807535e+04, 21.795155] + - [12.327787, 0.030613087, -9.8415785e-06, 1.3919776e-09, -7.0337345e-14, + -2.5037492e+04, -41.133494] +- name: CH3C(CH3)2CH3 + composition: {C: 5, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [0.72638994, 0.048125476, 1.5917458e-06, -2.6692458e-08, 1.2078282e-11, + -2.240798e+04, 18.327214] + - [10.110416, 0.035349566, -1.1039967e-05, 1.4777721e-09, -6.8467042e-14, + -2.5806711e+04, -33.756984] +- name: C6H2 + composition: {C: 6, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.594405026, 0.0746613329, -1.3584798e-04, 1.221981e-07, -4.17696751e-11, + 7.84192204e+04, 22.117878] + - [12.523806, 8.78596282e-03, -3.13663173e-06, 5.04345908e-10, -3.011097e-14, + 7.60771037e+04, -38.8501245] +- name: C6H5,phenyl + composition: {C: 6, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.709725032, 0.0193299484, 5.94079007e-05, -9.85084147e-08, 4.25424755e-11, + 3.91345677e+04, 23.0299294] + - [10.77022, 0.0183848597, -6.69985951e-06, 1.0922562e-09, -6.58414439e-14, + 3.52040328e+04, -35.0146837] +- name: C6D5 + composition: {C: 6, D: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.2549782, 0.047328766, -8.0759883e-06, -2.9901972e-08, 1.714906e-11, + 3.5314063e+04, 29.780146] + - [14.729492, 0.015210535, -5.5241635e-06, 8.7984575e-10, -5.0979217e-14, + 3.0282629e+04, -55.754964] +- name: C6H5O,phenoxy + composition: {C: 6, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.0776296446, 0.0330574915, 3.60356256e-05, -7.93165426e-08, 3.64328623e-11, + 4065.39383, 25.759892] + - [13.1515134, 0.0190165507, -6.94695592e-06, 1.13442172e-09, -6.84634203e-14, + -472.968266, -46.7107225] +- name: C6H6 + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.503469664, 0.0185142363, 7.37864409e-05, -1.18106127e-07, 5.07182527e-11, + 8552.66293, 21.6481796] + - [11.0771708, 0.0207067895, -7.516251e-06, 1.22209416e-09, -7.35312513e-14, + 4309.88395, -40.011695] +- name: C6D6 + composition: {C: 6, D: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.0701218, 0.052938197, -9.6074828e-06, -3.2802372e-08, 1.9012528e-11, + 5406.8984, 30.693873] + - [15.619864, 0.017123934, -6.2012759e-06, 9.8493058e-10, -5.6891557e-14, + -144.33052, -63.888189] +- name: C6H5OH,phenol + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.291049229, 0.0408567842, 2.42823545e-05, -7.14476757e-08, 3.46003044e-11, + -1.34129231e+04, 26.8748886] + - [14.1553674, 0.0199349498, -7.18217132e-06, 1.1622868e-09, -6.9714584e-14, + -1.81287342e+04, -51.7991412] +- name: C6H10,cyclo- + composition: {C: 6, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.36627804, 0.0106814158, 1.18222243e-04, -1.65679913e-07, 6.76133786e-11, + -2482.50358, 16.7692033] + - [11.7733889, 0.0309482743, -1.12347262e-05, 1.82632045e-09, -1.09855683e-13, + -7202.63233, -42.6557933] +- name: C6H12,1-hexene + composition: {C: 6, H: 12} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7.3153983, 3.70903758e-03, 1.27255723e-04, -1.71562233e-07, 6.89824521e-11, + -8209.16239, -0.595782436] + - [15.126882, 0.0294975192, -1.05411189e-05, 1.72131394e-09, -1.04218853e-13, + -1.2486159e+04, -51.9351758] +- name: C6H12,cyclo- + composition: {C: 6, H: 12} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.04348764, -6.19527424e-03, 1.76621086e-04, -2.22967809e-07, 8.6366739e-11, + -1.69202872e+04, 8.52566766] + - [13.2147562, 0.035824241, -1.32110595e-05, 2.17202254e-09, -1.3173054e-13, + -2.28091954e+04, -55.3526464] +- name: C6H13,n-hexyl + composition: {C: 6, H: 13} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8.76344954, 2.1624385e-03, 1.31674084e-04, -1.73827452e-07, 6.92515009e-11, + -542.628115, -5.91726978] + - [14.0301977, 0.0347114029, -1.26836103e-05, 2.09365902e-09, -1.27627985e-13, + -4069.0789, -43.9643824] +- name: C7H7,benzyl + composition: {C: 7, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.481145711, 0.0385126943, 3.28618341e-05, -7.69728603e-08, 3.54230267e-11, + 2.3307021e+04, 23.5487] + - [14.0435627, 0.0234946209, -8.53786999e-06, 1.38914523e-09, -8.36183659e-14, + 1.85643697e+04, -51.6632394] +- name: C7H8 + composition: {C: 7, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.611914, 0.0211188902, 8.53221453e-05, -1.32566876e-07, 5.59406109e-11, + 4096.51976, 20.2973614] + - [12.939475, 0.0266921558, -9.68420108e-06, 1.5739214e-09, -9.46670482e-14, + -677.035769, -46.7255302] +- name: C7H8O,cresol + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.798026029, 0.0467284934, 2.73617362e-05, -7.75823278e-08, 3.6894835e-11, + -1.83324087e+04, 24.2303179] + - [16.5179499, 0.0254721604, -9.18781249e-06, 1.48772675e-09, -8.9261718e-14, + -2.36116775e+04, -61.9386224] +- name: C7H14,1-heptene + composition: {C: 7, H: 14} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8.70575623, 2.79788048e-03, 1.5521226e-04, -2.09020114e-07, 8.40527224e-11, + -1.12661385e+04, -4.45341873] + - [18.4972484, 0.033257599, -1.1815033e-05, 1.92513278e-09, -1.16441886e-13, + -1.65142044e+04, -68.3095138] +- name: C7H15,n-heptyl + composition: {C: 7, H: 15} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [10.2804136, 7.01553566e-04, 1.59551347e-04, -2.09593179e-07, 8.33445318e-11, + -3603.07311, -10.302094] 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-1.75639764e-07, 7.32061099e-11, + 1020.38595, 14.1539629] + - [15.5760759, 0.0323064579, -1.19002723e-05, 1.96792542e-09, -1.19911164e-13, + -4411.57516, -59.1043877] +- name: C8H16,1-octene + composition: {C: 8, H: 16} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [10.148786, 1.25107538e-03, 1.85252736e-04, -2.49094162e-07, 1.00250395e-10, + -1.43267453e+04, -8.50774418] + - [22.0134086, 0.0367972174, -1.29830482e-05, 2.10854637e-09, -1.27294158e-13, + -2.06109835e+04, -85.533717] +- name: C8H17,n-octyl + composition: {C: 8, H: 17} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [11.8082518, -8.50348136e-04, 1.876977e-04, -2.45690702e-07, 9.75813027e-11, + -6664.50442, -14.7298487] + - [18.7968043, 0.0460048523, -1.68790126e-05, 2.79422477e-09, -1.70663886e-13, + -1.14592578e+04, -65.9622206] +- name: C8H18,isooctane + composition: {C: 8, H: 18} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.815737338, 0.0732643959, 1.78300688e-05, -6.9358962e-08, 3.21629382e-11, + -3.04772862e+04, 24.1509994] + - [15.9899273, 0.055318479, -1.95267072e-05, 3.11779172e-09, -1.85312577e-13, + -3.58757973e+04, -60.1161414] +- name: C8H18,n-octane + composition: {C: 8, H: 18} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [12.5244908, -0.0101018365, 2.21991595e-04, -2.8486242e-07, 1.12409624e-10, + -2.98433034e+04, -19.7108554] + - [22.1755407, 0.0424426161, -1.49161103e-05, 2.40376673e-09, -1.44359037e-13, + -3.61030944e+04, -88.0854457] +- name: C9H19,n-nonyl + composition: {C: 9, H: 19} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.8756485, 0.075792789, 1.3462431e-05, -6.4088397e-08, 2.8694172e-11, + -8683.4531, 24.262241] + - [19.195267, 0.055439249, -2.1436601e-05, 3.7885144e-09, -2.5002987e-13, + -1.4373711e+04, -66.056286] +- name: C10H8,naphthale + composition: {C: 10, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1.04919326, 0.0462970611, 7.07592203e-05, -1.38408186e-07, 6.20475748e-11, + 1.59846388e+04, 30.2121571] + - [18.6129899, 0.0304494141, -1.11224799e-05, 1.81615406e-09, -1.09601224e-13, + 8915.52944, -80.0230479] +- name: C10H21,n-decyl + composition: {C: 10, H: 21} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.0897007, 0.084117949, 1.5901838e-05, -7.2387934e-08, 3.2266925e-11, + -1.1614941e+04, 25.2811929] + - [21.322128, 0.061573524, -2.3849483e-05, 4.2209116e-09, -2.7889307e-13, + -1.7967809e+04, -75.6437801] +- name: C12H9,o-bipheny + composition: {C: 12, H: 9} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.407649156, 0.0542797841, 7.12514701e-05, -1.4440449e-07, 6.48500575e-11, + 4.85349837e+04, 28.1982515] + - [22.5693421, 0.0345619386, -1.27020788e-05, 2.08111827e-09, -1.2584948e-13, + 4.05905091e+04, -95.779239] +- name: O-C12D9 + composition: {C: 12, D: 9} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.73299396, 0.089836895, -1.3731275e-05, -5.942702e-08, 3.370243e-11, + 4.2943094e+04, 30.041956] + - [30.123199, 0.028328255, -1.036654e-05, 1.6593338e-09, -9.6527116e-14, + 3.3207789e+04, -135.191307] +- name: C12H10,bipheny + composition: {C: 12, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.194566186, 0.0535264368, 8.54996701e-05, -1.63903606e-07, 7.29977217e-11, + 1.90020431e+04, 27.2151271] + - [22.8964892, 0.036845257, -1.3501627e-05, 2.20802808e-09, -1.33358223e-13, + 1.07394499e+04, -100.510148] +- name: C12D10 + composition: {C: 12, D: 10} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.5793486, 0.095059574, -1.4532071e-05, -6.2645597e-08, 3.5530079e-11, + 1.3137422e+04, 31.529841] + - [30.90506, 0.030349988, -1.1095048e-05, 1.775581e-09, -1.0332327e-13, + 2883.4453, 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temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8511877, 3.0271481e-03, -5.5097807e-06, 4.6764571e-09, -1.495996e-12, + -7183.7239, 7.77803289] + - [4.3217363, 4.0903674e-04, -2.4541531e-07, 6.9026874e-11, -5.3684196e-15, + -7246.2732, 5.67668059] +- name: CaBr2 + composition: {Ca: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.6057157, 3.6058892e-03, -5.831465e-06, 4.2634801e-09, -1.1667278e-12, + -4.8382963e+04, -0.631052281] + - [7.4151639, 9.6549013e-05, -4.2463816e-08, 8.2286865e-12, -5.8617057e-16, + -4.8536824e+04, -4.48080162] +- name: CaCL + composition: {Ca: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6730515, 3.3144164e-03, -5.1682435e-06, 3.7111267e-09, -9.9687031e-13, + -1.3784144e+04, 7.33679641] + - [4.3067116, 4.0084963e-04, -2.3313661e-07, 6.3921797e-11, -4.8662383e-15, + -1.3892656e+04, 4.37337421] +- name: CaCL2 + composition: {Ca: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.1613363, 5.3060429e-03, -8.4649463e-06, 6.1128897e-09, -1.6522362e-12, + -5.8722935e+04, -1.44829735] + - [7.3650014, 1.5327108e-04, -6.7275285e-08, 1.3014131e-11, -9.2567968e-16, + -5.8954731e+04, -7.18852085] +- name: CaF + composition: {Ca: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.050899, 5.1549439e-03, -7.3508296e-06, 4.7876458e-09, -1.1523155e-12, + -3.3792345e+04, 8.98800887] + - [4.1988621, 4.9244093e-04, -2.6102123e-07, 6.4791635e-11, -4.7303951e-15, + -3.4021129e+04, 3.46314757] +- name: CaF2 + composition: {Ca: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2308152, 0.010255805, -1.5444345e-05, 1.0546791e-08, -2.6843916e-12, + -9.5955261e+04, 6.36780653] + - [6.6543431, 3.9052692e-04, -1.708107e-07, 3.295284e-11, -2.3387741e-15, + -9.6445279e+04, -5.31072117] +- name: CaI + composition: {Ca: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0239101, 2.2559978e-03, -4.0939833e-06, 3.4840051e-09, -1.1162996e-12, + -1877.0511, 7.99031065] + - [4.3198471, 4.3466691e-04, -2.744192e-07, 8.0080441e-11, -6.5451608e-15, + -1906.4804, 6.71480235] +- name: CaI2 + composition: {Ca: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.5641727, 4.268465e-03, -7.9247583e-06, 6.72056e-09, -2.1485461e-12, + -3.3138282e+04, 1.02209228] + - [7.4238665, 8.8555358e-05, -3.9846893e-08, 7.8918357e-12, -5.7352658e-16, + -3.3287752e+04, -2.97844542] +- name: CaO + composition: {Ca: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6718602, 6.4324025e-03, -9.572703e-06, 6.7620424e-09, -1.8173049e-12, + 4273.4531, 9.65422679] + - [9.1745865, -0.010643234, 7.6968968e-06, -1.9070443e-09, 1.5509231e-13, + 2324.8041, -24.4275825] +- name: CaOH + composition: {Ca: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1004852, 0.018695159, -3.3506644e-05, 2.8025638e-08, -8.7992689e-12, + -2.4530915e+04, 12.0387635] + - [5.2754759, 1.802562e-03, -6.8435648e-07, 1.3060196e-10, -8.913158e-15, + -2.4984681e+04, -2.31108541] +- name: CaOH+ + composition: {Ca: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.156646, 0.018518676, -3.3268222e-05, 2.787222e-08, -8.760801e-12, + 4.3168395e+04, 11.0927661] + - [5.4051087, 1.5245003e-03, -4.7830808e-07, 7.1347216e-11, -4.1298349e-15, + 4.2685933e+04, -3.66981129] +- name: CaO2H2 + composition: {Ca: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3222166, 0.037515682, -6.7996513e-05, 5.7290263e-08, -1.8081475e-11, + -7.5322863e+04, 12.4879611] + - [8.8582036, 2.9941909e-03, -9.3219299e-07, 1.3788386e-10, -7.9111985e-15, + -7.6279496e+04, -17.1393039] +- name: CaS + 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3.11330136] +- name: CL+ + composition: {Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [1.71435396, 6.62489248e-03, -1.35523086e-05, 1.1499976e-08, -3.58760566e-12, + 1.65123809e+05, 8.91739552] + - [3.12286072, -6.36624037e-04, 2.4833792e-07, -3.72507849e-11, 1.98433686e-15, + 1.64912234e+05, 2.49731349] +- name: CL- + composition: {Cl: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -2.88834132e+04, 4.20062927] + - [2.5, 0.0, 0.0, 0.0, 0.0, -2.88834132e+04, 4.20062927] +- name: CLCN + composition: {Cl: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3390854, 0.010397468, -1.370465e-05, 9.5061962e-09, -2.592526e-12, + 1.5237539e+04, 6.83103255] + - [5.4920021, 2.0987248e-03, -7.7415914e-07, 1.3823882e-10, -9.2334864e-15, + 1.4749161e+04, -3.73046245] +- name: CLF + composition: {Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6445569, 6.2481256e-03, -9.0354351e-06, 6.3400575e-09, -1.7435372e-12, + -7046.9106, 9.630428] + - [2.8486233, 3.1733279e-03, -2.0523387e-06, 5.2162733e-10, -3.7472262e-14, + -6927.8824, 9.3169966] +- name: CLF3 + composition: {Cl: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8949119, 0.02471855, -3.5139323e-05, 2.2559591e-08, -5.3261978e-12, + -2.079864e+04, 11.3816921] + - [8.9535967, 1.1722163e-03, -5.0896188e-07, 9.7563489e-11, -6.8858731e-15, + -2.2075968e+04, -18.0815549] +- name: CLO + composition: {Cl: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8179364, 4.4531333e-03, -4.4124893e-06, 1.5920942e-09, -1.4486242e-14, + 1.1171397e+04, 10.0579823] + - [4.0912619, 5.0003126e-04, -1.8778206e-07, 3.5097671e-11, -2.4205038e-15, + 1.0853223e+04, 3.61889244] +- name: CLO2 + composition: {Cl: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.29338614, 6.19311337e-03, 1.05685372e-06, -8.16191254e-09, 4.346946e-12, + 1.13760776e+04, 10.3017024] + - [5.76647681, 1.41132506e-03, -5.43714031e-07, 1.00734295e-10, -6.43543762e-15, + 1.06324182e+04, -2.86560082] +- name: CL2 + composition: {Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.73638114, 7.835257e-03, -1.45104963e-05, 1.25730834e-08, -4.13247145e-12, + -1058.80114, 9.44555879] + - [4.74727508, -4.8858171e-04, 2.68444871e-07, -2.43476083e-11, -1.03683148e-15, + -1511.01862, -0.344551305] +- name: CL2O + composition: {Cl: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2545238, 0.012799449, -1.788246e-05, 1.1264383e-08, -2.5964252e-12, + 9165.7423, 10.5712106] + - [6.4340062, 6.2728809e-04, -2.6933252e-07, 5.1076394e-11, -3.5691545e-15, + 8486.053, -4.93672407] +- name: Cr + composition: {Cr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50259371, -2.7656017e-05, 1.03974095e-07, -1.61996406e-10, 8.89391985e-14, + 4.70600237e+04, 6.7110721] + - [3.08497752, -1.44703683e-03, 1.08492194e-06, -2.35643635e-10, 1.86355816e-14, + 4.68928202e+04, 3.65913914] +- name: CrN + composition: {Cr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9304636, 3.0377042e-03, -1.2713964e-06, -1.1781249e-09, 8.5551349e-13, + 5.9744203e+04, 10.1918812] + - [3.8649602, 8.5160456e-04, -4.4070758e-07, 1.0667601e-10, -8.3731422e-15, + 5.9477437e+04, 5.29506757] +- name: CrO + composition: {Cr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8414996, 4.0953358e-03, -3.5776463e-06, 8.1710439e-10, 2.4072009e-13, + 2.1646067e+04, 11.5179922] + - [4.0139818, 6.2700245e-04, -2.7956794e-07, 6.00031e-11, -4.4057916e-15, + 2.1346693e+04, 5.5517151] +- name: CrO2 + composition: {Cr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3012645, 8.1625857e-03, -5.890768e-06, 1.6170856e-11, 1.0816267e-12, + -1.0353569e+04, 11.3991138] + - [5.8499998, 1.2725101e-03, -5.4920548e-07, 1.0497491e-10, -7.3995486e-15, + -1.1042183e+04, -1.74497632] +- name: CrO3 + composition: {Cr: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9072858, 0.023049608, -2.6501294e-05, 1.2862413e-08, -1.8381991e-12, + -3.660868e+04, 15.3451415] + - [8.1628946, 2.0450839e-03, -8.8594131e-07, 1.6976282e-10, -1.1987765e-14, + -3.8092557e+04, -15.8958945] +- name: Cs + composition: {Cs: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50004554, -4.66833356e-07, 1.68005061e-09, -2.48218029e-12, 1.2771219e-15, + 8455.40436, 6.87573539] + - [2.82023315, -3.34840327e-04, -9.82915709e-08, 1.27564369e-10, -1.46119271e-14, + 8306.39354, 5.00894042] +- name: Cs+ + composition: {Cs: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.43873989e+04, 6.18275756] + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.43873989e+04, 6.18275756] +- name: CsCL + composition: {Cs: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.182303, 1.3759553e-03, -2.0586933e-06, 1.4836474e-09, -3.9764546e-13, + -3.0177927e+04, 6.63848788] + - [4.4798455, 1.0949164e-04, -3.9989914e-09, 2.0641995e-13, 2.218464e-17, + -3.0235809e+04, 5.21731708] +- name: CsF + composition: {Cs: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7449879, 3.0100516e-03, -4.5883816e-06, 3.2179694e-09, -8.3786017e-13, + -4.4090696e+04, 7.19487315] + - [4.4373309, 1.2715e-04, -2.054765e-08, 2.9813357e-12, -1.4774245e-16, + -4.4227995e+04, 3.87355585] +- name: CsO + composition: {Cs: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9857419, 2.1279251e-03, -3.2170255e-06, 2.2764295e-09, -5.9721976e-13, + 6289.894, 7.51602259] + - [4.4660282, 1.1563232e-04, -5.9989187e-09, 1.3176699e-13, 5.7639745e-17, + 6195.0309, 5.21454869] +- name: CsOH + composition: {Cs: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5486003, 7.9612333e-03, -1.3326497e-05, 1.0314234e-08, -2.8973777e-12, + -3.281089e+04, 2.86187969] + - [5.7005649, 1.1820384e-03, -3.1939094e-07, 3.8642917e-11, -1.6635636e-15, + -3.2919205e+04, -2.11870021] +- name: CsOH+ + composition: {Cs: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8487158, 6.8908346e-03, -1.1839328e-05, 9.4335372e-09, -2.7222685e-12, + 5.1678167e+04, 3.08484851] + - [5.7292563, 1.1571324e-03, -3.1044431e-07, 3.7096291e-11, -1.5509463e-15, + 5.1626483e+04, -0.576482218] +- name: Cs2 + composition: {Cs: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.74588225, -2.63862819e-03, 1.14139305e-05, -1.604305e-08, 6.56112294e-12, + 1.15444856e+04, 7.60679272] + - [6.86645178, -3.99014326e-03, 1.31948084e-06, -1.63413186e-10, 6.88125908e-15, + 1.08054293e+04, -4.29749465] +- name: Cs2CL2 + composition: {Cs: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [9.2952642, 2.85056e-03, -4.5576019e-06, 3.2557731e-09, -8.6067362e-13, + -8.2222862e+04, -7.51835332] + - [9.9424375, 6.2659303e-05, -2.6331097e-08, 4.8912142e-12, -3.3554152e-16, + -8.2345855e+04, -10.5980604] +- name: Cs2F2 + composition: {Cs: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [8.4425561, 6.4921001e-03, -1.0832757e-05, 8.1791054e-09, -2.3173978e-12, + -1.0978165e+05, -7.24824485] + - [9.8793725, 1.2674829e-04, -5.0905253e-08, 8.9711762e-12, -5.809096e-16, + -1.1005057e+05, -14.0548217] +- name: Cs2O + composition: {Cs: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.7553639, 4.9116073e-03, -7.7072518e-06, 5.4156957e-09, -1.4080898e-12, + -1.2946829e+04, 4.30015461] + - [6.8979467, 1.0165098e-04, -3.8062062e-08, 6.1466393e-12, -3.5758216e-16, + -1.3169989e+04, -1.16591689] +- name: Cs2O2H2 + composition: {Cs: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.5228191, 7.9078372e-03, 3.5430299e-06, -1.0456328e-08, 4.8014032e-12, + -8.5338412e+04, -1.90663311] + - [9.5809362, 5.3260509e-03, -1.8780545e-06, 3.0925925e-10, -1.9429533e-14, + -8.6025839e+04, -13.2145943] +- name: Cs2SO4 + composition: {Cs: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2965385, 0.0448543, -6.0987923e-05, 4.0516388e-08, -1.0673495e-11, + -1.3782559e+05, 13.4096371] + - [15.419045, 4.052765e-03, -1.7910341e-06, 3.5024653e-10, -2.5215736e-14, + -1.4036775e+05, -41.4921849] +- name: Cu + composition: {Cu: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50006597, -6.77306412e-07, 2.44116818e-09, -3.61314758e-12, 1.86303224e-15, + 3.98583358e+04, 5.76884604] + - [3.13522595, -1.13337547e-03, 5.72023041e-07, -7.66326177e-11, 2.83881466e-15, + 3.9617724e+04, 2.25331944] +- name: Cu+ + composition: {Cu: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.30263788e+05, 12.4941209] + - [2.49981754, 3.57922146e-07, -2.21769848e-10, 4.86937918e-14, -2.3901961e-18, + 1.30263854e+05, 12.4951186] +- name: CuCL + composition: {Cu: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.34916, 5.1028302e-03, -9.1278002e-06, 7.6014155e-09, -2.3984489e-12, + 9796.7562, 8.26947304] + - [4.3902988, 1.8349484e-04, -5.7110703e-08, 1.1293321e-11, -8.197552e-16, + 9609.7266, 3.39216514] +- name: CuF + composition: {Cu: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7654505, 6.8511805e-03, -1.1338819e-05, 8.9096578e-09, -2.6927692e-12, + -2554.8565, 9.87277411] + - [4.1227399, 6.3163463e-04, -3.347282e-07, 8.0837367e-11, -5.7834817e-15, + -2800.5953, 3.48564571] +- name: CuF2 + composition: {Cu: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1107696, 0.014325807, -2.2811743e-05, 1.7278893e-08, -5.0726977e-12, + -3.3500453e+04, 10.9995698] + - [6.8184236, -1.6497908e-04, 2.0291774e-07, -2.5453113e-11, 1.2065732e-16, + -3.4322744e+04, -7.12862921] +- name: CuO + composition: {Cu: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.709352, 3.1965059e-03, -5.2970109e-06, 4.2164238e-09, -1.2891855e-12, + 3.562747e+04, 6.33140079] + - [4.2723625, 4.4713276e-04, -2.3956979e-07, 6.0405316e-11, -4.2456016e-15, + 3.5535349e+04, 3.72701889] +- name: Cu2 + composition: {Cu: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9244358, 2.7274949e-03, -4.9194956e-06, 4.1821965e-09, -1.3393533e-12, + 5.7119187e+04, 6.08380829] + - [4.4239734, 2.0248952e-04, -6.4489793e-08, 1.4065412e-11, -7.6020494e-16, + 5.7038131e+04, 3.78535579] +- name: Cu3CL3 + composition: {Cu: 3, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [11.4429, 0.020690806, -3.8264003e-05, 3.2341053e-08, -1.0309884e-11, + -3.515161e+04, -18.2687865] + - [15.626127, 4.3373833e-04, -1.9467006e-07, 3.8466938e-11, -2.78997e-15, + -3.5881853e+04, -37.7523345] +- name: D + composition: {D: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.59212596e+04, 0.591715827] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.59212596e+04, 0.591715827] +- name: D+ + composition: {D: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.84511964e+05, -0.101838904] + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.84511964e+05, -0.101838904] +- name: D- + composition: {D: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.64237667e+04, -0.101023912] + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.64237667e+04, -0.101023912] +- name: DCL + composition: {D: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8269213, -2.5013326e-03, 6.0466124e-06, -4.4837519e-09, 1.1367641e-12, + -1.2301921e+04, 1.89177784] + - [2.9572034, 1.591816e-03, -6.3320272e-07, 1.1755658e-10, -8.1599911e-15, + -1.2173515e+04, 5.89879674] +- name: DF + composition: {D: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4981386, 2.2176793e-04, -1.332024e-06, 2.5619493e-09, -1.1512241e-12, + -3.4183232e+04, 1.65507861] + - [2.726462, 1.5091293e-03, -5.1704938e-07, 8.5485371e-11, -5.4196024e-15, + -3.393694e+04, 5.82981981] +- name: DOCL + composition: {D: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4790418, 0.010845896, -1.5228305e-05, 1.1437314e-08, -3.4204925e-12, + -1.0518092e+04, 12.1267107] + - [4.4350761, 2.5322387e-03, -1.0312331e-06, 1.9005454e-10, -1.2682384e-14, + -1.0919402e+04, 2.72715969] +- name: D2 + composition: {D: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.49546974, 2.58348159e-04, -1.31762502e-06, 2.42912018e-09, -1.05982498e-12, + -1046.3158, -2.51905385] + - [2.73068929, 1.48004781e-03, -4.79314848e-07, 7.89496274e-11, -4.88380823e-15, + -795.267504, 1.64266243] +- name: D2+ + composition: {D: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.807514, -3.110626e-03, 1.0162982e-05, -9.8363271e-09, 3.2659853e-12, + 1.7917096e+05, -2.28662825] + - [3.58918, 8.9214651e-04, -2.4264484e-07, 5.7584409e-11, -6.738056e-15, + 1.7903752e+05, -2.05817885] +- name: D2- + composition: {D: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.21448, 7.8358165e-04, 3.5892685e-06, -5.239419e-09, 2.0871365e-12, + 2.7293009e+04, 0.368155837] + - [3.7531042, 9.8018991e-04, -3.638796e-07, 7.0700482e-11, -5.0674272e-15, + 2.7064708e+04, -2.81955172] +- name: D2O + composition: {D: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8541131, 1.4712288e-04, 3.0069006e-06, -1.7747628e-09, 2.3018862e-13, + -3.1151651e+04, 1.73341984] + - [2.7264595, 3.9845173e-03, -1.4932626e-06, 2.6349772e-10, -1.7649557e-14, + -3.0902638e+04, 7.31820134] +- name: D2S + composition: {D: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8070824, 3.7596311e-04, 5.7530799e-06, -5.348574e-09, 1.4054083e-12, + -4066.1219, 3.87928749] + - [3.6662901, 3.4992264e-03, -1.4207284e-06, 2.6685639e-10, -1.8684739e-14, + -4214.7308, 3.79969969] +- name: F + composition: {F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.41951429, 2.94132793e-03, -8.92799246e-06, 9.92060935e-09, -3.79860044e-12, + 8757.32351, 4.74771042] + - [2.66749541, -1.66693548e-04, 6.42448457e-08, -1.08588758e-11, 6.70845755e-16, + 8788.9535, 4.00729198] +- name: F+ + composition: {F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.08421084, -9.00062139e-04, -1.64599174e-07, 1.10121336e-09, -5.5627092e-13, + 2.11619101e+05, 2.14597653] + - [2.68834861, -1.76182961e-04, 6.06940639e-08, -8.91530067e-12, 5.47552167e-16, + 2.11744095e+05, 4.27480838] +- name: F- + composition: {F: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -3.14241522e+04, 3.26488285] + - [2.5, 0.0, 0.0, 0.0, 0.0, -3.14241522e+04, 3.26488285] +- name: FCN + composition: {F: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2516941, 8.3073144e-03, -8.3666358e-06, 4.4125644e-09, -9.0882423e-13, + 3055.1198, 6.44214774] + - [5.0898557, 2.4170684e-03, -9.7682766e-07, 1.7813442e-10, -1.2118567e-14, + 2578.0781, -2.87278096] +- name: FO + composition: {F: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9680024, 2.6483393e-03, -3.7368005e-07, -1.9006225e-09, 1.0614283e-12, + 1.2087844e+04, 8.39349747] + - [3.9192774, 7.0442345e-04, -2.6648204e-07, 4.9617599e-11, -3.3688571e-15, + 1.1798193e+04, 3.32875837] +- name: FO2 + composition: {F: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7805073, 6.8174595e-03, -5.8133605e-06, 1.7562504e-09, 6.775743e-14, + 127.69468, 7.83568297] + - [5.7040935, 1.3862889e-03, -5.8355374e-07, 1.0937214e-10, -7.5869181e-15, + -396.78678, -2.06791733] +- name: F2 + composition: {F: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.20832415, 1.25919179e-03, 3.89747979e-06, -7.22184984e-09, 3.31837862e-12, + -1034.25794, 5.61903589] + - [3.86166219, 7.88367679e-04, -1.8198294e-07, -9.1743656e-12, 2.65193472e-15, + -1232.38655, 2.04119855] +- name: F2O + composition: {F: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6109219, 0.01223128, -1.3441415e-05, 5.8909412e-09, -5.7487175e-13, + 1734.7196, 11.7878818] + - [6.0051871, 1.1028402e-03, -4.7547937e-07, 9.0683145e-11, -6.3757098e-15, + 919.06065, -5.22210581] +- name: FS2F,fluorodisu + composition: {F: 2, S: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.22664682, 0.0328125204, -5.92797021e-05, 5.0233128e-08, -1.62599019e-11, + -4.21538019e+04, 15.1239428] + - [9.11491404, 9.25549788e-04, -3.66972859e-07, 6.31489899e-11, -3.94877764e-15, + -4.34448561e+04, -17.3685774] +- name: Fe + composition: {Fe: 1} + thermo: + model: NASA7 + temperature-ranges: 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{Fe: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.5614873, 9.7338249e-03, -1.5543305e-05, 1.1186368e-08, -3.0022998e-12, + -3.3013624e+04, -3.98583203] + - [9.7771106, 2.4421362e-04, -1.0313994e-07, 1.9207426e-11, -1.3179299e-15, + -3.343957e+04, -14.5491463] +- name: FeO + composition: {Fe: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8245256, 4.3049207e-03, -4.1084781e-06, 1.3201189e-09, 7.1316217e-14, + 2.9194035e+04, 11.891176] + - [4.2049817, 2.6838452e-04, -8.9426736e-08, 3.1855911e-11, -3.3922543e-15, + 2.882917e+04, 4.83043159] +- name: Fe(OH)2 + composition: {Fe: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1.67667734, 0.0616931464, -1.20738995e-04, 1.09814026e-07, -3.72856831e-11, + -4.11289708e+04, 29.677171] + - [8.96262012, 4.20137342e-03, -1.61017443e-06, 2.68347076e-10, -1.63497305e-14, + -4.27994358e+04, -18.6912367] 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-2.3586371e-12, + -2.4849246e+04, 9.37201677] + - [3.7485181, 3.6610859e-03, -1.4635409e-06, 2.6519903e-10, -1.7834275e-14, + -2.5225798e+04, 1.74647757] +- name: HBO+ + composition: {H: 1, B: 1, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.2544283, 8.0301872e-03, -5.9749072e-06, 2.428195e-09, -4.3051124e-13, + 1.4185069e+05, 10.8122076] + - [3.947508, 3.4315436e-03, -1.2787084e-06, 2.2180604e-10, -1.4757192e-14, + 1.4135998e+05, 1.99889597] +- name: HBO- + composition: {H: 1, B: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9707955, -2.2100107e-03, 1.4535413e-05, -1.5638925e-08, 5.3978966e-12, + -3.0589499e+04, 4.82496967] + - [4.0869265, 2.9784756e-03, -1.2387107e-06, 2.4693335e-10, -1.8455048e-14, + -3.0930026e+04, 2.78014247] +- name: HBO2 + composition: {H: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8707866, 7.8862644e-03, -4.0736842e-07, -4.7059022e-09, 2.3548893e-12, + -6.8624111e+04, 10.1805186] + - [4.7389519, 4.7718771e-03, -1.8063494e-06, 3.1492889e-10, -2.0738312e-14, + -6.9248838e+04, 9.86391767e-03] +- name: HBS + composition: {H: 1, B: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.5595903, 0.013966838, -1.7988595e-05, 1.2315141e-08, -3.4090957e-12, + 5089.0936, 13.5018986] + - [4.4412265, 2.9979825e-03, -1.193823e-06, 2.1195832e-10, -1.3466097e-14, + 4440.2975, -0.646783174] +- name: HBS+ + composition: {H: 1, B: 1, S: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.2511561, 0.012077168, -1.5322156e-05, 1.049409e-08, -2.9325292e-12, + 1.3475476e+05, 11.2707699] + - [4.7097542, 2.8187036e-03, -1.1633088e-06, 2.1768839e-10, -1.5108686e-14, + 1.3419139e+05, -0.837472146] +- name: HBr + composition: {H: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.605669, -5.9529431e-04, 6.5029568e-07, 9.3781219e-10, -7.1141852e-13, + -5438.9455, 3.49634113] + - [2.7935804, 1.5655925e-03, -5.6171064e-07, 9.5783142e-11, -6.181399e-15, + -5233.8384, 7.65553403] +- name: HCN + composition: {H: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.25901123, 0.0100510591, -1.33514911e-05, 1.00920882e-08, -3.00882048e-12, + 1.52158495e+04, 8.9163459] + - [3.80231733, 3.14630009e-03, -1.06315698e-06, 1.66185395e-10, -9.79891789e-15, + 1.49104829e+04, 1.57503584] +- name: HCO + composition: {H: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [3.64896209, 3.08090819e-03, -1.12429876e-06, 1.86308085e-10, -1.13951828e-14, + 3712.09048, 5.06147406] +- name: HCO+ + composition: {H: 1, C: 1, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4739736, 8.671559e-03, -1.00315e-05, 6.7170527e-09, -1.7872674e-12, + 9.9146608e+04, 8.17571187] + - [3.741188, 3.3441517e-03, -1.2397121e-06, 2.1189388e-10, -1.370415e-14, + 9.8884078e+04, 2.07861357] +- name: HCCN + composition: {H: 1, C: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.87184307, 0.0260611314, -4.62723965e-05, 4.18609731e-08, -1.45352705e-11, + 7.2034036e+04, 12.2173228] + - [6.56314169, 3.48040967e-03, -1.2460308e-06, 2.00764486e-10, -1.20044547e-14, + 7.11347086e+04, -9.86556141] +- name: HCL + composition: {H: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5248171, 2.9984862e-05, -8.6221891e-07, 2.0979721e-09, -9.8658191e-13, + -1.2150509e+04, 2.40892359] + - [2.7665884, 1.4381883e-03, -4.6993e-07, 7.3499408e-11, -4.3731106e-15, + -1.1917468e+04, 6.47150629] +- name: HD + composition: {H: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4325477, 6.5107028e-04, -1.9332666e-06, 2.4101736e-09, -8.6732397e-13, + -1000.9272, -2.38902247] + - [2.8464544, 1.0631961e-03, -2.4433805e-07, 2.9050834e-11, -1.1621531e-15, + -761.82465, 0.980143997] +- name: HD+ + composition: {H: 1, D: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8827136, -3.0779381e-03, 8.1914473e-06, -6.8119499e-09, 1.9859898e-12, + 1.7894563e+05, -2.80335978] + - [3.2909764, 1.1551529e-03, -3.4449463e-07, 7.6722682e-11, -8.0948133e-15, + 1.7894279e+05, -0.478607212] +- name: HD- + composition: {H: 1, D: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6428877, -2.1291289e-03, 8.9284123e-06, -9.3481204e-09, 3.2564971e-12, + 2.7269271e+04, -2.25562661] + - [3.4939949, 1.2448667e-03, -4.7288714e-07, 9.1059637e-11, -6.4862926e-15, + 2.7157734e+04, -2.23110461] +- name: HDO + composition: {H: 1, D: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0754422, -1.3820285e-03, 5.7025534e-06, -4.4163646e-09, 1.2263062e-12, + -3.0707608e+04, 0.971068127] + - [2.6672688, 3.5575209e-03, -1.2026003e-06, 1.9607209e-10, -1.235262e-14, + -3.0372869e+04, 7.98359926] +- name: HF + composition: {H: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4379986, 5.3571598e-04, -1.5229655e-06, 1.7564491e-09, -5.786994e-13, + -3.3818972e+04, 1.20618177] + - [2.991911, 7.1489475e-04, -6.8630973e-08, -1.161713e-11, 1.9412375e-15, + -3.3621364e+04, 3.82549527] +- name: HI + composition: {H: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6963722, -1.4224755e-03, 3.0131188e-06, -1.2666403e-09, -3.5098765e-14, + 2107.3581, 4.08812111] + - [2.9104008, 1.5688188e-03, -5.9227632e-07, 1.0537094e-10, -7.0375116e-15, + 2250.8659, 7.86447051] +- name: HNC + composition: {H: 1, N: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.30186735, 0.0154157529, -3.13262156e-05, 3.08816551e-08, -1.11912353e-11, + 2.22277183e+04, 8.14751135] + - [4.22248103, 2.59458278e-03, -8.58480969e-07, 1.30745002e-10, -7.50339765e-15, + 2.20127593e+04, -0.0779447358] +- name: HNCO + composition: {H: 1, N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.24322454, 0.014498638, -1.52609054e-05, 8.36364453e-09, -1.72191967e-12, + -1.34257512e+04, 12.1565469] + - [5.29404664, 4.0303965e-03, -1.41290348e-06, 2.24428234e-10, -1.3285938e-14, + -1.41653759e+04, -3.0876313] +- name: HNO + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.53525882, -5.6854691e-03, 1.85199976e-05, -1.71883674e-08, 5.5583309e-12, + 1.10398805e+04, 1.74314734] + - [3.16554762, 3.00005132e-03, -3.94350282e-07, -3.85787491e-11, 7.08091931e-15, + 1.11944169e+04, 7.64764695] +- name: HNO2 + composition: {H: 1, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.21415925, 8.1277792e-03, 1.65999516e-06, -9.52815563e-09, 4.87131816e-12, + -1.0753236e+04, 9.82200021] + - [5.79182658, 3.65162663e-03, -1.29293451e-06, 2.06892932e-10, -1.23154855e-14, + -1.15655526e+04, -4.05538525] +- name: HNO3 + composition: {H: 1, N: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.74492946, 0.0188040888, -8.15963597e-06, -5.78584532e-09, 4.43768083e-12, + -1.73805296e+04, 16.9545524] + - [8.00379234, 4.49837533e-03, -1.73648758e-06, 2.93685555e-10, -1.81478673e-14, + -1.92563022e+04, -16.0985546] +- name: HOCL + composition: {H: 1, O: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9320537, 6.9377744e-03, -6.7191845e-06, 3.1568866e-09, -4.696588e-13, + -1.0086799e+04, 9.95256576] + - [4.2250105, 2.3182675e-03, 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-1.2455965e-05, 6.3602523e-09, -1.1270823e-12, + -7.0123715e+04, 10.3109298] + - [4.9160389, 3.9857654e-03, -1.3558707e-06, 2.1930921e-10, -1.3716005e-14, + -7.0594777e+04, -0.629605894] +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [2.67703787, 2.97318329e-03, -7.7376969e-07, 9.44336689e-11, -4.26900959e-15, + -2.98858938e+04, 6.88255571] +- name: H2O+ + composition: {H: 2, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [4.02465853, -1.08850969e-03, 5.135754e-06, -4.40026592e-09, 1.40726274e-12, + 1.16869757e+05, 0.699971363] + - [3.3157046, 2.10648728e-03, -3.76341449e-07, 3.475259e-11, -1.70335651e-15, + 1.16991617e+05, 4.03220441] +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77542989e+04, 3.43505074] + - [4.57333537, 4.0498407e-03, -1.29479479e-06, 1.9728171e-10, -1.13402846e-14, + -1.80548121e+04, 0.704278488] +- name: H2S + composition: {H: 2, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9323476, -5.0260905e-04, 4.5928473e-06, -3.1807214e-09, 6.6497561e-13, + -3650.5359, 2.3157905] + - [2.7452199, 4.0434607e-03, -1.538451e-06, 2.7520249e-10, -1.8592095e-14, + -3419.9444, 8.0546745] +- name: H2SO4 + composition: {H: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.072568, 0.043769226, -5.5333243e-05, 3.5518253e-08, -9.0677358e-12, + -9.0259758e+04, 18.939582] + - [10.889532, 7.5004178e-03, -2.9210478e-06, 5.2595513e-10, -3.5789415e-14, + -9.2471364e+04, -29.404782] +- name: H3B3O6 + composition: {H: 3, B: 3, O: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.2705116, 0.087024894, -9.1587714e-05, 3.9445392e-08, -3.6666035e-12, + -2.7569523e+05, 32.5296526] + - [20.153579, 0.013016286, -5.0669619e-06, 9.0308253e-10, -6.053241e-14, + -2.8104092e+05, -79.6763324] +- name: H3F3 + composition: {H: 3, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0717864, 0.037279382, -5.8150292e-05, 4.5906198e-08, -1.3987498e-11, + -1.0757859e+05, 13.981779] + - [8.5307373, 6.7165939e-03, -2.54567e-06, 4.4780929e-10, -2.9894275e-14, + -1.0871794e+05, -16.211201] +- name: H3O+ + composition: {H: 3, O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.7929527, -9.10854e-04, 1.16363549e-05, -1.21364887e-08, 4.26159663e-12, + 7.07512401e+04, 1.47156856] + - [2.49647716, 5.7284492e-03, -1.83953281e-06, 2.73577439e-10, -1.54093985e-14, + 7.09729113e+04, 7.45850779] +- name: H4F4 + composition: {H: 4, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3821755, 0.049912451, -7.789997e-05, 6.1503621e-08, -1.8739812e-11, + -1.4503507e+05, 10.8054742] + - [12.037385, 8.9595862e-03, -3.3960569e-06, 5.9743653e-10, -3.9884693e-14, + -1.4656193e+05, -29.6546038] +- name: H5F5 + composition: {H: 5, F: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.684175, 0.062605308, -9.7798989e-05, 7.7257322e-08, -2.3550461e-11, + -1.8263159e+05, 7.48167497] + - [15.544135, 0.011202377, -4.2463163e-06, 7.4703183e-10, -4.987236e-14, + -1.8454686e+05, -43.2813902] +- name: H6F6 + composition: {H: 6, F: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.9963317, 0.075225773, -1.1751716e-04, 9.282176e-08, -2.8290457e-11, + -2.2167847e+05, 3.96435297] + - [19.050924, 0.013445093, -5.0965293e-06, 8.9661581e-10, -5.9859072e-14, + -2.239811e+05, -57.059147] +- name: H7F7 + composition: {H: 7, F: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.3009791, 0.087899766, -1.3736908e-04, 1.0852618e-07, -3.3082715e-11, + -2.5795177e+05, 0.362476078] + - [22.557536, 0.015688152, -5.9469576e-06, 1.0462532e-09, -6.9850351e-14, + -2.6064248e+05, -70.952106] +- name: He + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724724] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724724] +- name: He+ + composition: {He: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.85315086e+05, 1.62166684] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.85315086e+05, 1.62166684] +- name: Hg + composition: {Hg: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 6636.90008, 6.80020154] + - [2.50953611, -1.98827279e-05, 1.38910849e-08, -3.9354292e-12, 3.90959219e-16, + 6633.58064, 6.74847966] +- name: HgBr2 + composition: {Hg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.7188921, 2.5782743e-03, -2.9180237e-06, 9.5818442e-10, 1.3872307e-13, + -1.2371434e+04, -0.413670823] + - [7.422699, 7.8687663e-05, -2.9910307e-08, 4.8498228e-12, -2.7930933e-16, + -1.252202e+04, -3.86733971] +- name: I + composition: {I: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50041683, -4.48046831e-06, 1.69962536e-08, -2.6770803e-11, 1.48927452e-14, + 1.2094799e+04, 7.49816581] + - [2.61667712, -2.6601032e-04, 1.8606015e-07, -3.81927472e-11, 2.52036053e-15, + 1.2058279e+04, 6.87896653] +- name: I2 + composition: {I: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.87234634, 3.64265414e-03, -7.95349191e-06, 7.82149773e-09, -2.80608071e-12, + 6247.06424, 8.49410267] + - [4.56588102, -3.42229361e-04, 4.84410977e-07, -1.42632157e-10, 1.14951099e-14, + 6160.85432, 5.41958286] +- name: K + composition: {K: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50000712, -7.25113166e-08, 2.59068481e-10, -3.79460911e-13, 1.93210641e-16, + 9958.80307, 5.04054517] + - [2.26026721, 5.62341179e-04, -4.48551838e-07, 1.36243498e-10, -1.02926268e-14, + 1.00348812e+04, 6.31568201] +- name: K+ + composition: {K: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 6.10751051e+04, 4.34740449] + - [2.5, 0.0, 0.0, 0.0, 0.0, 6.10751051e+04, 4.34740449] +- name: KBO2 + composition: {K: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3967801, 0.012169202, -1.1804218e-05, 5.1316551e-09, -6.593272e-13, + -8.2827012e+04, 7.5732431] + - [7.5502508, 2.5661823e-03, -1.0671566e-06, 1.9851885e-10, -1.3704168e-14, + -8.3653834e+04, -8.4927] +- name: KCN + composition: {K: 1, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.0810711, 5.5265956e-03, -9.1157121e-06, 8.4488817e-09, -3.0051548e-12, + 7866.2161, 0.186346868] + - [5.800712, 1.7200786e-03, -7.0791074e-07, 1.3199247e-10, -9.1908323e-15, + 7727.2628, -3.15883419] +- name: KCL + composition: {K: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9908569, 2.1089169e-03, -3.183653e-06, 2.2525308e-09, -5.9094179e-13, + -2.7080184e+04, 5.51200445] + - [4.4636733, 1.2229207e-04, -9.171921e-09, 9.2648242e-13, -1.0407917e-17, + -2.7173133e+04, 3.24808995] +- name: KF + composition: {K: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5156066, 3.7868422e-03, -5.5864995e-06, 3.7751438e-09, -9.3924218e-13, + -4.0476079e+04, 6.31338545] + - [4.40407, 1.7833725e-04, -3.6093797e-08, 5.8839587e-12, -3.4694046e-16, + -4.0655889e+04, 2.03109585] +- name: KF2- + composition: {K: 1, F: 2, E: 1} + thermo: + model: NASA7 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temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.708366, 3.237648e-03, -4.96905e-06, 3.5728846e-09, -9.6080268e-13, + -1.7818607e+04, 5.31662588] + - [4.4201084, 2.0124266e-04, -3.9330996e-08, 7.5598511e-12, -5.3442275e-16, + -1.7956109e+04, 1.92000408] +- name: KOH + composition: {K: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0733441, 9.7217945e-03, -1.5988804e-05, 1.2148353e-08, -3.3709342e-12, + -2.9506558e+04, 2.93540136] + - [5.6400949, 1.2510226e-03, -3.4984547e-07, 4.4566993e-11, -2.0870279e-15, + -2.9698732e+04, -4.04365464] +- name: KOH+ + composition: {K: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.4325167, 8.4631625e-03, -1.4247855e-05, 1.1106625e-08, -3.1563612e-12, + 5.8292632e+04, 2.87334573] + - [5.680614, 1.2120951e-03, -3.3447117e-07, 4.1727932e-11, -1.8793913e-15, + 5.8167602e+04, -2.55415137] +- name: K2 + composition: {K: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.50665127, -4.35676221e-04, 3.26618741e-06, -4.17835102e-09, 1.19618367e-12, + 1.35287953e+04, 4.37318917] + - [6.94866371, -3.60468319e-03, 1.17553193e-06, -1.74220367e-10, 9.70302874e-15, + 1.26044349e+04, -9.31939051] +- name: K2C2N2 + composition: {K: 2, C: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [11.133058, 0.011516362, -1.9476533e-05, 1.8169859e-08, -6.4647252e-12, + -4698.0693, -21.2679591] + - [12.625754, 3.4123996e-03, -1.4034888e-06, 2.6156396e-10, -1.8206865e-14, + -4975.3614, -28.1538911] +- name: K2CL2 + composition: {K: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [8.7067974, 6.0154047e-03, -1.1303939e-05, 9.6620814e-09, -3.1055657e-12, + -7.7067696e+04, -8.53754725] + - [9.9041069, 1.1179707e-04, -5.0391197e-08, 9.9934614e-12, -7.2703009e-16, + -7.727233e+04, -14.090282] +- name: K2F2 + composition: {K: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.8329504, 8.9240831e-03, -1.4719852e-05, 1.0982469e-08, -3.072172e-12, + -1.0638752e+05, -8.24238281] + - [9.8148096, 2.0453081e-04, -8.7071665e-08, 1.6337227e-11, -1.1287256e-15, + -1.0675987e+05, -17.641803] +- name: K2O2H2 + composition: {K: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.9190596, 0.010300703, -2.5173296e-07, -7.7450014e-09, 4.0796041e-12, + -8.1260548e+04, -2.97285644] + - [9.5097722, 5.4167066e-03, -1.9223532e-06, 3.1866066e-10, -2.0152508e-14, + -8.2048352e+04, -16.8125059] +- name: K2SO4 + composition: {K: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.475852, 0.048773237, -6.842008e-05, 4.6886316e-08, -1.2721082e-11, + -1.3428085e+05, 12.3448286] + - [15.374108, 4.1056139e-03, -1.8148935e-06, 3.5497243e-10, -2.5558754e-14, + -1.3695329e+05, -46.1438154] +- name: Kr + composition: {Kr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 5.49095651] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 5.49095651] +- name: Kr+ + composition: {Kr: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.48153546, 1.49864676e-04, -4.1557659e-07, 4.40237547e-10, -1.19374746e-13, + 1.62460592e+05, 6.95257998] + - [2.18968725, 4.63775689e-04, -1.29507482e-07, 1.31158688e-11, -3.84977987e-16, + 1.6258311e+05, 8.62427688] +- name: Li + composition: {Li: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.8413902e+04, 2.44762297] + - [2.50413107, 3.45604704e-05, -6.44790018e-08, 2.75752966e-11, -1.78783935e-15, + 1.84074474e+04, 2.40802074] +- name: Li+ + composition: {Li: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 8.1727194e+04, 1.75435754] + - [2.5, 0.0, 0.0, 0.0, 0.0, 8.1727194e+04, 1.75435754] +- name: LiALF4 + composition: {Li: 1, Al: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5403421, 0.051985881, -8.6188031e-05, 6.7496816e-08, -2.0367509e-11, + -2.2535767e+05, 12.571932] + - [14.037742, 2.2482642e-03, -1.0010002e-06, 1.9670249e-10, -1.4208886e-14, + -2.2762757e+05, -42.360148] +- name: LiBO2 + composition: {Li: 1, B: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7435474, 0.014475257, -1.5209688e-05, 7.4136541e-09, -1.2242191e-12, + -7.9437756e+04, 8.01202564] + - [7.4266096, 2.7043757e-03, -1.1284741e-06, 2.1062398e-10, -1.4584909e-14, + -8.0370285e+04, -10.6007918] +- name: LiCL + composition: {Li: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9906906, 5.0338642e-03, -6.5671979e-06, 3.805016e-09, -7.6117455e-13, + -2.4603182e+04, 7.32818448] + - [4.2712143, 3.1400291e-04, -1.012313e-07, 1.8451853e-11, -1.2398731e-15, + -2.4884442e+04, 1.04172158] +- name: LiF + composition: {Li: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8528869, 3.9532781e-03, -3.1724985e-06, 4.3244397e-10, 3.7055667e-13, + -4.1987265e+04, 6.79102887] + - [4.0430248, 5.7041054e-04, -2.1454144e-07, 4.0609013e-11, -2.835792e-15, + -4.2299318e+04, 0.697695467] +- name: LiFO + composition: {Li: 1, F: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.500179, 0.012661717, -1.4157589e-05, 6.4506374e-09, -7.4261431e-13, + -1.2265534e+04, 12.1440182] + - [5.9926109, 1.11392e-03, -4.7888493e-07, 9.1068332e-11, -6.3849123e-15, + -1.3100989e+04, -5.33660329] +- name: LiF2- + composition: {Li: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4718136, 0.010636713, -1.1777646e-05, 5.6765487e-09, -8.465984e-13, + -8.6963111e+04, 5.14092795] + - [6.344859, 1.2571272e-03, -5.352283e-07, 1.0113025e-10, -7.0581744e-15, + -8.766789e+04, -9.29840285] +- name: LiH + composition: {Li: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4209486, -6.8067366e-04, 5.6527381e-06, -6.2180348e-09, 2.1531755e-12, + 1.5884945e+04, 1.06574194] + - [3.5884297, 1.0727691e-03, -4.0194588e-07, 7.3828557e-11, -4.9269644e-15, + 1.5717625e+04, -0.375038965] +- name: LiN + composition: {Li: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.88943, 5.2212534e-03, -6.5969021e-06, 3.7288997e-09, -7.2355143e-13, + 3.9216323e+04, 7.28887145] + - [4.2258077, 3.9667187e-04, -1.2493993e-07, 2.3174759e-11, -1.5851917e-15, + 3.8916952e+04, 0.700851481] +- name: LiO + composition: {Li: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8389007, 5.1538626e-03, -6.3082382e-06, 3.4114385e-09, -6.1631343e-13, + 9088.4314, 7.91311789] + - [4.1876205, 4.1186574e-04, -1.4520296e-07, 2.725307e-11, -1.8864775e-15, + 8779.5259, 1.23142599] +- name: LiO- + composition: {Li: 1, O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8515866, 5.016988e-03, -5.9547475e-06, 3.0399451e-09, -4.7872969e-13, + -9077.8076, 6.45947067] + - [4.1810217, 4.1785e-04, -1.5024845e-07, 2.8397732e-11, -1.9789181e-15, + -9384.9702, -0.142392337] +- name: LiOH + composition: {Li: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.34623, 0.011787253, -1.8252657e-05, 1.3085614e-08, -3.4328742e-12, + -2.9564636e+04, 3.4612333] + - [5.5096957, 1.3685464e-03, -3.9441469e-07, 5.2332195e-11, -2.5958676e-15, + -2.9899231e+04, -6.507016] +- name: LiOH+ + composition: {Li: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6379739, 0.010897154, -1.722967e-05, 1.2667927e-08, -3.4165259e-12, + 9.2161193e+04, 3.63776092] + - [5.5329269, 1.3777931e-03, -4.0659309e-07, 5.559091e-11, -2.8604624e-15, + 9.1888579e+04, -4.99359268] +- name: LiON + composition: {Li: 1, O: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6701164, 7.2568177e-03, -5.8681146e-06, 1.1628312e-09, 4.2704122e-13, + 2.0271703e+04, 6.68249511] + - [5.8123496, 1.2870626e-03, -5.466771e-07, 1.0314987e-10, -7.1930447e-15, + 1.9692302e+04, -4.34470559] +- name: Li2 + composition: {Li: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.2159049, 7.09389748e-03, -1.5072337e-05, 1.48684882e-08, -5.43740256e-12, + 2.47988772e+04, 3.80489004] + - [5.58393935, -7.87699402e-04, -3.8487812e-07, 2.91133039e-10, -3.39438475e-14, + 2.40394686e+04, -8.50679127] +- name: Li2CL2 + composition: {Li: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.2801351, 0.0183841, -2.8769448e-05, 2.0313359e-08, -5.3433247e-12, + -7.4160003e+04, 0.279279422] + - [9.5245614, 5.2458834e-04, -2.2337949e-07, 4.1951114e-11, -2.9021306e-15, + -7.4990263e+04, -20.0316716] +- name: Li2F2 + composition: {Li: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4007508, 0.027066237, -3.925618e-05, 2.5722599e-08, -6.2237225e-12, + -1.1501091e+05, 10.8917788] + - [8.9566636, 1.1719269e-03, -5.0990504e-07, 9.7917534e-11, -6.9215602e-15, + -1.1637228e+05, -20.8863312] +- name: Li2O + composition: {Li: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9721708, 9.2460921e-03, -9.3596149e-06, 3.463916e-09, -7.565888e-14, + -2.1596988e+04, 2.55230409] + - [6.6198748, 9.6879448e-04, -4.1490506e-07, 7.8637337e-11, -5.4969292e-15, + -2.2255325e+04, -10.821559] +- name: Li2O2 + composition: {Li: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.5375232, 0.017344223, -2.7197971e-05, 1.9305629e-08, -5.1207957e-12, + -3.1402044e+04, -2.76831291] + - [9.527526, 5.3021013e-04, -2.3005862e-07, 4.4030831e-11, -3.1018702e-15, + -3.2182484e+04, -21.859112] +- name: Li2O2H2 + composition: {Li: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8646637, 0.025237309, -2.2632791e-05, 7.4632713e-09, 2.2925498e-13, + -8.7338811e+04, 9.5431296] + - [8.9936129, 6.0039633e-03, -2.1810181e-06, 3.6888726e-10, -2.3738014e-14, + -8.884415e+04, -21.3586495] +- name: Li2SO4 + composition: {Li: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.71145725, 0.059451179, -8.636349e-05, 6.1171087e-08, -1.7098923e-11, + -1.2750842e+05, 20.3803279] + - [14.929595, 4.6097474e-03, -2.0379556e-06, 3.9862579e-10, -2.870303e-14, + -1.3063528e+05, -49.1664911] +- name: Li3CL3 + composition: {Li: 3, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5745959, 0.039749239, -5.6508213e-05, 3.6294145e-08, -8.57847e-12, + -1.2353351e+05, 4.68059658] + - [14.31944, 1.8854007e-03, -8.197833e-07, 1.5735494e-10, -1.1119472e-14, + -1.2558851e+05, -42.7110226] +- name: Li3F3 + composition: {Li: 3, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.6413975, 0.039878696, -5.7248991e-05, 3.7193544e-08, -8.9230125e-12, + -1.8519852e+05, 2.16235967] + - [14.364422, 1.8285498e-03, -7.9221159e-07, 1.5154529e-10, -1.0675673e-14, + -1.8723736e+05, -45.060913] +- name: Mg + composition: {Mg: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.69465876e+04, 3.63433014] + - [2.31664484, 3.65866339e-04, -2.33227803e-07, 5.3711757e-11, -2.99513065e-15, + 1.70119233e+04, 4.63449516] +- name: Mg+ + composition: {Mg: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.06422335e+05, 4.32744355] + - [2.50416574, -9.19340966e-06, 6.96171478e-09, -2.17494938e-12, 2.40903346e-16, + 1.06420941e+05, 4.30504494] +- name: MgBr + composition: {Mg: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5107285, 4.452851e-03, -8.0124075e-06, 6.70669e-09, -2.1232718e-12, + -5436.8257, 8.43148999] + - [4.4099854, 1.6021736e-04, -4.1501223e-08, 5.9370342e-12, -4.8231573e-17, + -5596.1909, 4.22960309] +- name: MgBr2 + composition: {Mg: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.7139102, 7.7321617e-03, -1.3865793e-05, 1.14779e-08, -3.6057884e-12, + -3.8379483e+04, 1.86860229] + - [7.32151, 2.0643725e-04, -9.2489208e-08, 1.8255838e-11, -1.323117e-15, + -3.8671304e+04, -5.67846591] +- name: MgCL + composition: {Mg: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3800534, 4.2813389e-03, -6.4457333e-06, 4.4472291e-09, -1.1421727e-12, + -6382.656, 7.78898816] + - [4.3775833, 1.8834178e-04, -5.4488592e-08, 9.9481031e-12, -6.6949611e-16, + -6583.0826, 2.98938866] +- name: MgCL+ + composition: {Mg: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.601223, 3.4791859e-03, -5.1353143e-06, 3.4446337e-09, -8.3848206e-13, + 7.7314688e+04, 6.13385933] + - [6.3512344, -3.796719e-03, 2.4712945e-06, -5.0823653e-10, 3.3672625e-14, + 7.6480879e+04, -8.29036227] +- name: MgCLF + composition: {Mg: 1, Cl: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.15704293, 0.016453479, -3.01126869e-05, 2.57974606e-08, -8.42487547e-12, + -6.9891004e+04, 10.2255402] + - [6.57082252, 4.48876208e-04, -1.77994819e-07, 3.06318205e-11, -1.91554544e-15, + -7.05235977e+04, -5.83555414] +- name: MgCL2 + composition: {Mg: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.4095529, 7.7206281e-03, -1.1620094e-05, 7.9417889e-09, -2.0252502e-12, + -4.9070537e+04, 0.647158084] + - [7.2401913, 2.8856239e-04, -1.2401187e-07, 2.3527101e-11, -1.6443205e-15, + -4.9442326e+04, -8.18090146] +- name: MgF + composition: {Mg: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6570752, 6.6826135e-03, -1.0331156e-05, 7.6871766e-09, -2.2245057e-12, + -2.949489e+04, 9.85508041] + - [4.1922119, 4.0362644e-04, -1.5097631e-07, 2.8169221e-11, -1.8275892e-15, + -2.981371e+04, 2.43696211] +- name: MgF+ + composition: {Mg: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4387654, 2.2252654e-03, -5.4621202e-06, 1.4084276e-08, -8.0726906e-12, + 6.0515666e+04, 5.77835456] + - [4.3681057, 4.1175966e-03, -2.9394797e-06, 7.2711843e-10, -5.9844802e-14, + 5.9536e+04, -1.34577794] +- name: MgF2 + composition: {Mg: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.3479058, 0.013115297, -2.0541607e-05, 1.5395784e-08, -4.4909041e-12, + -8.8838874e+04, 8.65190211] + - [6.3642073, 7.2627827e-04, -3.2280046e-07, 6.3363666e-11, -4.5738437e-15, + -8.9464429e+04, -5.91513079] +- name: MgF2+ + composition: {Mg: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5212884, 0.015269556, -2.5180089e-05, 1.9635499e-08, -5.9054919e-12, + 6.9658388e+04, 7.39020945] + - [6.8910673, 7.1781283e-04, -3.2941172e-07, 6.5881128e-11, -4.5873228e-15, + 6.8993145e+04, -8.71301395] +- name: MgH + composition: {Mg: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5102397, -1.2368352e-03, 6.4246998e-06, -6.6054846e-09, 2.2003625e-12, + 1.9293893e+04, 3.37365416] + - [3.4638591, 1.2404055e-03, -5.027821e-07, 9.8118834e-11, -6.6183068e-15, + 1.917631e+04, 2.99775186] +- name: MgI + composition: {Mg: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - 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data: + - [5.3353497, -0.013339134, 3.5667526e-05, -2.6057471e-08, 4.9841196e-12, + 5731.5573, -2.13277681] + - [7.9494428, -1.2640755e-03, -2.400973e-07, 1.6273277e-10, -1.7611909e-14, + 3494.4384, -21.801173] +- name: MgOH + composition: {Mg: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7624357, 0.019167005, -3.3219318e-05, 2.7158978e-08, -8.3889275e-12, + -2.0949182e+04, 12.7344525] + - [5.2671424, 1.678272e-03, -5.4309173e-07, 8.2563349e-11, -4.7133513e-15, + -2.1509336e+04, -3.39516556] +- name: MgOH+ + composition: {Mg: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.7831421, 0.019228527, -3.3503143e-05, 2.7491364e-08, -8.5151007e-12, + 6.9150584e+04, 11.9305236] + - [5.2824479, 1.6640437e-03, -5.4016651e-07, 8.3467824e-11, -5.0036168e-15, + 6.8595816e+04, -4.15038863] +- name: MgO2H2 + composition: {Mg: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.549475, 0.03827048, -6.6509328e-05, 5.4536294e-08, -1.6891338e-11, + -7.0516754e+04, 14.4170361] + - [8.5178384, 3.379138e-03, -1.1022033e-06, 1.7111179e-10, -1.0302286e-14, + -7.1626731e+04, -17.6294649] +- name: MgS + composition: {Mg: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.8089215, -0.032493595, 9.2517257e-05, -9.0965203e-08, 2.9725631e-11, + 1.593229e+04, -11.0479053] + - [10.358565, -5.5307085e-03, 2.0951199e-06, -3.5224838e-10, 2.2282736e-14, + 1.3329346e+04, -33.1905223] +- name: Mg2 + composition: {Mg: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.66548917, -0.0181207983, 4.05706233e-05, -4.00720091e-08, 1.45040463e-11, + 3.34280753e+04, 0.533095711] + - [1.55499308, 3.13771932e-03, -3.15497401e-06, 1.11815199e-09, -1.08539001e-13, + 3.41094885e+04, 19.4547704] +- name: Mg2F4 + composition: {Mg: 2, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2299053, 0.049290849, -8.6449672e-05, 7.0459371e-08, -2.188711e-11, + -2.0949299e+05, 5.00323615] + - [14.672016, 1.5299318e-03, -6.8347117e-07, 1.3460469e-10, -9.7383398e-15, + -2.1143766e+05, -44.278244] +- name: MoO3 + composition: {Mo: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.6543121, 0.014490992, -7.668139e-06, -6.098464e-09, 5.1825809e-12, + -4.5483094e+04, 8.50521889] + - [8.5599079, 1.5136907e-03, -6.137326e-07, 1.075889e-10, -6.2277555e-15, + -4.676527e+04, -16.702825] +- name: Mo2O6 + composition: {Mo: 2, O: 6} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [7.7546721, 0.032625064, -1.6659906e-05, -1.50396e-08, 1.2360358e-11, + -1.4183338e+05, -6.45092731] + - [13.923332, 0.012908749, -7.3929386e-06, 1.7454109e-09, -1.4410668e-13, + -1.4292831e+05, -36.448614] +- name: Mo3O9 + composition: {Mo: 3, O: 9} + thermo: + model: NASA7 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temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 5.61046378e+04, 4.19390932] + - [2.41594293, 1.748906e-04, -1.19023667e-07, 3.02262387e-11, -2.0360979e-15, + 5.61337748e+04, 4.64960986] +- name: N+ + composition: {N: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.80269445, -1.44758911e-03, 2.7711838e-06, -2.40187352e-09, 7.80839931e-13, + 2.25575244e+05, 3.57877835] + - [2.51112967, 3.46441751e-06, -1.59426938e-08, 7.24865663e-12, -6.44501426e-16, + 2.2562434e+05, 4.92767661] +- name: N- + composition: {N: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.62723403, -5.93445018e-04, 1.12028916e-06, -9.62585603e-10, 3.11119557e-13, + 5.61880871e+04, 4.40111176] + - [2.50897099, -9.58412751e-06, 3.85210062e-09, -6.68935998e-13, 4.20991172e-17, + 5.62083017e+04, 4.94953202] +- name: NCO + composition: {N: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.75452392, 9.23008037e-03, -9.28006629e-06, 5.62521381e-09, -1.61200144e-12, + 2.01842954e+04, 9.85368773] + - [5.15255717, 2.30945594e-03, -8.83699519e-07, 1.48525346e-10, -9.08857905e-15, + 1.9496375e+04, -2.5640635] +- name: ND + composition: {N: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.7206488, -1.5341848e-03, 3.1877426e-06, -1.5091401e-09, 9.7126114e-14, + 4.4072756e+04, 1.64955672] + - [2.8297034, 1.6584175e-03, -6.3287333e-07, 1.1477685e-10, -7.8318584e-15, + 4.4255951e+04, 6.00662882] +- name: ND2 + composition: {N: 1, D: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.026978, -1.4085128e-03, 7.7765815e-06, -6.4967575e-09, 1.755417e-12, + 2.1098028e+04, 1.75484295] + - [3.3515391, 3.3763162e-03, -1.3213457e-06, 2.6800679e-10, -2.0810174e-14, + 2.1077749e+04, 4.37387975] +- name: ND3 + composition: {N: 1, D: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.9427839, 5.1035291e-03, 2.7392821e-06, -4.6847662e-09, 1.6276674e-12, + -8165.1563, 6.15522038] + - [3.1961566, 6.7311758e-03, -2.64234e-06, 4.7630868e-10, -3.2804828e-14, + -8396.6527, 4.16290718] +- name: NF + composition: {N: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.59927999, -2.18190788e-03, 1.14106853e-05, -1.40068494e-08, 5.53332638e-12, + 2.69702525e+04, 5.35573603] + - [4.06042292, 3.5065485e-04, -6.95721815e-08, 1.45925454e-11, -1.56372401e-15, + 2.66711982e+04, 2.08774805] +- name: NF2 + composition: {N: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.1823381, 0.013070008, -1.5147887e-05, 8.233646e-09, -1.6858864e-12, + 3026.3247, 14.296736] + - [5.6710998, 1.5249064e-03, -6.643205e-07, 1.2988209e-10, -9.3489162e-15, + 2172.8918, -3.21733726] +- name: NF3 + composition: {N: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [0.34741287, 0.030750479, -4.2586086e-05, 2.8843209e-08, -7.7034655e-12, + -1.6987504e+04, 21.8734938] + - [7.8419964, 2.6927592e-03, -1.0801306e-06, 2.1221256e-10, -1.5288124e-14, + -1.8668432e+04, -14.9708922] +- name: NH + composition: {N: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.49295037, 3.11795722e-04, -1.48906628e-06, 2.48167403e-09, -1.03570916e-12, + 4.1894294e+04, 1.84834974] + - [2.78372645, 1.32985886e-03, -4.24785565e-07, 7.83494425e-11, -5.50451298e-15, + 4.21345163e+04, 5.74084857] +- name: NH+ + composition: {N: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [4.61611136, -3.13435677e-03, 2.9170513e-06, 2.57384848e-10, -7.31431347e-13, + 1.99085043e+05, -2.9275846] + - [2.9591898, 1.34991719e-03, -4.61487782e-07, 8.26977666e-11, -5.55758913e-15, + 1.99524505e+05, 5.59978021] +- name: NHF + composition: {N: 1, H: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.5079049, 1.468857e-03, 5.1389319e-06, -7.0764293e-09, 2.7315652e-12, + 1.2326621e+04, 7.16280056] + - [3.7055156, 3.0592838e-03, -1.1948189e-06, 2.1532041e-10, -1.4471285e-14, + 1.2171317e+04, 5.63012846] +- name: NHF2 + composition: {N: 1, H: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.2067481, 0.011877401, -5.5012693e-06, -2.1911219e-09, 1.9746181e-12, + -1.3522141e+04, 14.5510312] + - [5.2875615, 4.633233e-03, -1.8773749e-06, 3.4699303e-10, -2.403675e-14, + -1.4423633e+04, -1.64462815] +- name: NH2 + composition: {N: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.20556857, -2.13561363e-03, 7.26851301e-06, -5.93069876e-09, 1.80690978e-12, + 2.15352231e+04, -0.14666277] + - [2.84768992, 3.14280035e-03, -8.98641458e-07, 1.30318284e-10, -7.48812926e-15, + 2.18239049e+04, 6.47165433] 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3.5462215e-03, -1.5521269e-06, 3.0163503e-10, -2.1622909e-14, + -2.601812e+04, -24.5950113] +- name: NO2 + composition: {N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.94403907, -1.58547444e-03, 1.66578984e-05, -2.04754478e-08, 7.83503265e-12, + 2896.59865, 6.31196225] + - [4.88474429, 2.17241639e-03, -8.2807902e-07, 1.57477293e-10, -1.05110549e-14, + 2316.48462, -0.117357075] +- name: NO2- + composition: {N: 1, O: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.09783648, 3.70486312e-03, 5.92938975e-06, -1.09497307e-08, 4.62721721e-12, + -2.51798339e+04, 9.48237143] + - [5.0532928, 2.07555672e-03, -8.70003077e-07, 1.6107425e-10, -1.03448062e-14, + -2.59043616e+04, -1.54065063] +- name: NO2CL + composition: {N: 1, O: 2, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.5598039, 0.017969319, -2.0265255e-05, 1.1699183e-08, -2.7863372e-12, + 98.79068, 13.5899582] + - [7.1202601, 3.1869557e-03, -1.3779897e-06, 2.6653163e-10, -1.9043796e-14, + -1061.5347, -9.4547656] +- name: NO2F + composition: {N: 1, O: 2, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [1.4466808, 0.020884058, -2.3885528e-05, 1.3943894e-08, -3.3402501e-12, + -1.4284297e+04, 17.66067] + - [6.710382, 3.6240166e-03, -1.5666023e-06, 3.0266641e-10, -2.1608866e-14, + -1.5611041e+04, -8.88169601] +- name: NO3 + composition: {N: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.1735931, 0.0104902697, 1.1047265e-05, -2.81561854e-08, 1.36583958e-11, + 7392.19877, 14.6022098] + - [7.48347734, 2.57772041e-03, -1.00945831e-06, 1.72314072e-10, -1.07154015e-14, + 5709.19428, -14.1618155] +- name: NO3- + composition: {N: 1, O: 3, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [1.21258521, 0.0171545193, -1.05270457e-05, -1.16074097e-09, 2.33114998e-12, + -3.84077713e+04, 17.9933865] + - [6.88404739, 3.16062982e-03, -1.23048782e-06, 2.09257989e-10, -1.29795471e-14, + -4.00548152e+04, -11.7087097] +- name: NO3F + composition: {N: 1, O: 3, F: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [2.0363571, 0.028784098, -3.4840341e-05, 2.1760173e-08, -5.6496436e-12, + 185.06817, 16.4435428] + - [9.289479, 4.6018137e-03, -2.2187067e-06, 4.5129758e-10, -3.3240654e-14, + -1646.8516, -20.0889242] +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53100528, -1.23660987e-04, -5.02999437e-07, 2.43530612e-09, -1.40881235e-12, + -1046.97628, 2.96747468] + - [2.95257626, 1.39690057e-03, -4.92631691e-07, 7.86010367e-11, -4.60755321e-15, + -923.948645, 5.87189252] +- name: N2+ + composition: {N: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.77540711, -2.06459157e-03, 4.75752301e-06, 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temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.02002308, 0.0295904321, -3.01342458e-05, 1.42360407e-08, -2.44100049e-12, + -640.040162, 11.8059606] + - [11.5752899, 4.01616086e-03, -1.57178323e-06, 2.68274309e-10, -1.66922019e-14, + -2921.91226, -31.9488439] +- name: N2O5 + composition: {N: 2, O: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.68767444, 0.0392120798, -5.53770029e-05, 4.20097833e-08, -1.3126071e-11, + -830.291184, 12.1967866] + - [13.1108082, 4.87435791e-03, -1.87548389e-06, 3.16374121e-10, -1.95926845e-14, + -3116.347, -34.6877692] +- name: N3 + composition: {N: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.86063038, 4.24883549e-03, 5.14572136e-06, -1.01478406e-08, 4.41878398e-12, + 5.13692093e+04, 9.11596131] + - [4.64110696, 2.769607e-03, -1.04917582e-06, 1.7534072e-10, -1.07482704e-14, + 5.06984238e+04, -0.940135456] +- name: N3H + composition: {N: 3, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.88510881, 9.44343451e-03, -3.87919336e-06, -1.89404011e-09, 1.60184132e-12, + 3.41172038e+04, 9.71687818] + - [5.14700291, 4.30561265e-03, -1.52704575e-06, 2.46295774e-10, -1.47144164e-14, + 3.34283986e+04, -2.25529103] +- name: Na + composition: {Na: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50000005, -4.98492323e-10, 1.76034086e-12, -2.54461602e-15, 1.27603872e-18, + 1.21597752e+04, 4.24402773] + - [2.39858879, 2.15466997e-04, -1.49077568e-07, 3.66821795e-11, -1.66036037e-15, + 1.21943069e+04, 4.7918112] +- name: Na+ + composition: {Na: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 7.2541325e+04, 3.55084504] + - [2.5, 0.0, 0.0, 0.0, 0.0, 7.2541325e+04, 3.55084504] +- name: NaALF4 + composition: {Na: 1, Al: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: 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1000.0, 5000.0] + data: + - [4.9772558, 5.3225937e-03, -7.5552441e-06, 6.1839794e-09, -2.0071427e-12, + 9673.149, -0.388207281] + - [5.7989775, 1.6827946e-03, -6.7437924e-07, 1.2234502e-10, -8.2966091e-15, + 9493.3444, -4.34426041] +- name: NaCL + composition: {Na: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7032286, 3.1997608e-03, -4.8924502e-06, 3.4639218e-09, -9.1357521e-13, + -2.3028276e+04, 5.77347949] + - [4.4282931, 1.5627241e-04, -2.8108383e-08, 4.7163571e-12, -2.8832557e-16, + -2.31709e+04, 2.30097459] +- name: NaF + composition: {Na: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.74871833, 8.03243289e-03, -1.51563523e-05, 1.33592246e-08, -4.45165244e-12, + -3.60002074e+04, 8.68107812] + - [4.33376796, 2.56807777e-04, -6.94232621e-08, 1.19679617e-11, -7.49308393e-16, + -3.62797872e+04, 1.30046354] +- name: NaF2- + composition: {Na: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5826889, 0.010605211, -1.5720501e-05, 1.0567297e-08, -2.641592e-12, + -8.2234497e+04, 1.48920761] + - [7.1223193, 4.1884055e-04, -1.7972299e-07, 3.4041229e-11, -2.3751935e-15, + -8.275573e+04, -10.7866745] +- name: NaH + composition: {Na: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.120395, 1.3996217e-03, 2.2141234e-06, -3.9950795e-09, 1.6726178e-12, + 1.3940065e+04, 4.39456114] + - [3.8130579, 8.56438e-04, -3.1226816e-07, 5.8502471e-11, -4.0513924e-15, + 1.3683062e+04, 0.484168087] +- name: NaI + composition: {Na: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0406275, 1.9687111e-03, -3.0545424e-06, 2.2556323e-09, -6.2286832e-13, + -1.1988041e+04, 6.45980105] + - [4.458457, 1.4241278e-04, -1.6926275e-08, 3.8960087e-12, -2.7966311e-16, + -1.2066843e+04, 4.47595875] +- name: NaO + composition: {Na: 1, O: 1} + thermo: + model: NASA7 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-1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3505204, 8.7465015e-03, -1.4642673e-05, 1.1351501e-08, -3.2110026e-12, + 7.9946399e+04, 2.34484072] + - [5.6688547, 1.225393e-03, -3.4029563e-07, 4.2853268e-11, -1.959376e-15, + 7.9806514e+04, -3.42468268] +- name: Na2 + composition: {Na: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.11568261, 2.5290404e-03, -5.62168645e-06, 6.46171665e-09, -2.7512831e-12, + 1.57824616e+04, 3.68672433] + - [5.962019, -1.06049506e-03, -4.39279769e-07, 3.0517481e-10, -3.39488816e-14, + 1.49990927e+04, -6.69613647] +- name: Na2C2N2 + composition: {Na: 2, C: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [10.368029, 0.013348547, -1.9910334e-05, 1.6156475e-08, -5.126455e-12, + -4593.7527, -20.5494429] + - [12.572786, 3.3947318e-03, -1.3616934e-06, 2.4720959e-10, -1.6773254e-14, + -5049.1021, -31.0741979] +- name: Na2CL2 + composition: {Na: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.9583953, 8.396236e-03, -1.3817116e-05, 1.0277666e-08, -2.8644994e-12, + -7.0725939e+04, -8.17532471] + - [9.8262001, 1.9184763e-04, -8.1608743e-08, 1.5298181e-11, -1.0558994e-15, + -7.1077149e+04, -17.0361009] +- name: Na2F2 + composition: {Na: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8212191, 0.019836396, -3.0617614e-05, 2.133704e-08, -5.5344314e-12, + -1.0389005e+05, 2.36625459] + - [9.433553, 6.3611588e-04, -2.762472e-07, 5.291719e-11, -3.7310353e-15, + -1.0480114e+05, -19.7529921] +- name: Na2O + composition: {Na: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.7787177, 9.9487716e-03, -1.4814456e-05, 1.0003239e-08, -2.5137874e-12, + -6736.0206, 1.79947619] + - [7.1470582, 3.9833099e-04, -1.7408911e-07, 3.3565162e-11, -2.3810801e-15, + -7219.1261, -9.63481061] +- name: Na2O2H2 + composition: {Na: 2, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.971293, 0.014049275, -6.2445142e-06, -3.3935746e-09, 2.8933769e-12, + -7.5412938e+04, -0.937386453] + - [9.4160743, 5.5196522e-03, -1.9659611e-06, 3.2680344e-10, -2.0712485e-14, + -7.6366369e+04, -18.8543497] +- name: Na2SO4 + composition: {Na: 2, S: 1, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0727498, 0.054582047, -7.8543533e-05, 5.5104221e-08, -1.5266676e-11, + -1.2676955e+05, 16.6688263] + - [15.206128, 4.2984264e-03, -1.9008409e-06, 3.718753e-10, -2.6780457e-14, + -1.2967357e+05, -47.6569217] +- name: Nb + composition: {Nb: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4755074, 2.0538564e-03, -6.9670263e-06, 6.8020559e-09, -2.2517718e-12, + 8.7087749e+04, 2.24243697] + - [4.2205905, -1.8187439e-03, 8.2373943e-07, -1.1832899e-10, 5.3637053e-15, + 8.6960713e+04, -1.18468643] +- name: NbO + composition: {Nb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9214485, 3.1324082e-03, -1.4900369e-06, -9.934526e-10, 7.998402e-13, + 2.2907886e+04, 11.2362937] + - [3.8811729, 8.1978122e-04, -4.253539e-07, 1.0264936e-10, -8.0419801e-15, + 2.2637132e+04, 6.22364151] +- name: NbO2 + composition: {Nb: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.57672681, 6.35895628e-03, -5.96442209e-07, -6.34228956e-09, 3.70832821e-12, + -2.53873185e+04, 10.6257008] + - [6.05147948, 9.75153707e-04, -3.82697108e-07, 6.5415042e-11, -4.07159079e-15, + -2.61008645e+04, -2.40015663] +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532272] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532272] +- name: Ne+ + composition: {Ne: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [1.94106917, 4.40016552e-03, -8.57047417e-06, 6.99691689e-09, -2.11573625e-12, + 2.50294275e+05, 6.99178694] + - [2.90399557, -3.63794635e-04, 1.31873359e-07, -2.1420921e-11, 1.28778499e-15, + 2.50143726e+05, 2.56310332] +- name: Ni + composition: {Ni: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7766654, -7.5220638e-04, 4.3256113e-06, -5.4731287e-09, 2.1107565e-12, + 5.0909083e+04, 6.16823253] + - [3.206149, -2.0969923e-04, -2.2836448e-08, 1.5085211e-11, -1.0004445e-15, + 5.0708126e+04, 3.53171623] +- name: NiCL + composition: {Ni: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4897757, 3.183793e-03, -1.9148912e-06, -3.5736317e-10, 4.6074768e-13, + 2.0725935e+04, 9.54974436] + - [5.5836514, -1.4329578e-03, 8.5207723e-07, -1.4886393e-10, 8.1551624e-15, + 2.0056505e+04, -1.63732144] +- name: NiCL2 + composition: {Ni: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5606177, 0.013613713, -2.3660133e-05, 1.9616264e-08, -6.2417291e-12, + -1.0683571e+04, 6.23619416] + - [7.387453, 8.4637595e-04, -4.3149542e-07, 9.3590846e-11, -7.1915139e-15, + -1.1235857e+04, -7.18895104] +- name: NiO + composition: {Ni: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9919682, 3.3309208e-03, -1.5352471e-06, -1.5640833e-09, 1.2128501e-12, + 3.6742094e+04, 9.82140736] + - [4.1046114, 4.865916e-04, -1.8786784e-07, 3.5531855e-11, -2.4715166e-15, + 3.6445645e+04, 4.07679656] +- name: NiS + composition: {Ni: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1168107, 4.0173528e-03, -1.5583911e-06, -1.5063536e-09, 9.3683881e-13, + 4.1896857e+04, 11.4677351] + - [4.9160472, 3.1377451e-04, -2.9701813e-07, 8.0179724e-11, -6.7257418e-15, + 4.1321032e+04, 1.81898797] +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16, + 2.9226012e+04, 4.92229457] +- name: O+ + composition: {O: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.87935291e+05, 4.39337689] + - [2.48773317, 2.17660016e-05, -1.08955806e-08, 1.25909212e-12, 1.3731672e-16, + 1.87939965e+05, 4.46134091] +- name: O- + composition: {O: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.90805921, -1.69804907e-03, 2.98069956e-06, -2.43835127e-09, 7.61229313e-13, + 1.14138341e+04, 2.80339084] + - [2.54474868, -4.66695419e-05, 1.8491231e-08, -3.18159131e-12, 1.98962894e-16, + 1.14822713e+04, 4.52131005] +- name: OD + composition: {O: 1, D: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0346751, -2.4561313e-03, 3.9610201e-06, -1.8534996e-09, 1.9295341e-13, + 3277.0507, 0.394186141] + - [2.7829107, 1.5739567e-03, -5.7020787e-07, 9.8864409e-11, -6.5062014e-15, + 3575.9813, 6.67567133] +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [2.83864607, 1.10725586e-03, -2.93914978e-07, 4.20524247e-11, -2.42169092e-15, + 3943.95852, 5.84452662] +- name: OH+ + composition: {O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.50502572, 2.41313749e-04, -1.42200949e-06, 2.64780232e-09, -1.17038711e-12, + 1.54127124e+05, 1.9790764] + - [2.68358997, 1.57006432e-03, -5.39972805e-07, 9.37643859e-11, -5.70068055e-15, + 1.54395744e+05, 6.44375901] +- name: OH- + composition: {O: 1, H: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.43279956, 6.1965631e-04, -1.89930992e-06, 2.37365946e-09, -8.55103755e-13, + -1.82613086e+04, 1.06053657] + - [2.83405701, 1.07058023e-03, -2.62459398e-07, 3.08376435e-11, -1.31383862e-15, + -1.80186974e+04, 4.49464749] +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78245636, -2.99673415e-03, 9.847302e-06, -9.68129508e-09, 3.24372836e-12, + -1063.94356, 3.65767573] + - [3.66096083, 6.56365523e-04, -1.41149485e-07, 2.05797658e-11, -1.29913248e-15, + -1215.97725, 3.41536184] +- name: O2+ + composition: {O: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [4.61017167, -6.35951952e-03, 1.42425624e-05, -1.20997923e-08, 3.70956878e-12, + 1.39742229e+05, -0.201326874] + - [3.31675922, 1.11522244e-03, -3.83492556e-07, 5.72784687e-11, -2.77648381e-15, + 1.39876823e+05, 5.44726476] +- name: O2- + composition: {O: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.66442522, -9.28741138e-04, 6.45477082e-06, -7.7470338e-09, 2.93332662e-12, + -6870.76983, 4.35140674] + - [3.95666294, 5.98141823e-04, -2.12133905e-07, 3.63267581e-11, -2.24989228e-15, + -7062.87229, 2.2787101] +- name: O3 + composition: {O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.40738221, 2.05379063e-03, 1.38486052e-05, -2.23311542e-08, 9.76073226e-12, + 1.58644979e+04, 8.2824758] + - [12.3302914, -0.0119324783, 7.98741278e-06, -1.77194552e-09, 1.26075824e-13, + 1.26755831e+04, -40.8823374] +- name: P + composition: {P: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50004278, -4.38968637e-07, 1.58131741e-09, -2.33900457e-12, 1.2051094e-15, + 3.73073754e+04, 5.38414729] + - [2.80721555, -5.30841988e-04, 2.44543046e-07, -2.05708252e-11, -2.94546619e-16, + 3.71892748e+04, 3.67764733] +- name: P+ + composition: {P: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3790417, -6.4666723e-03, 8.9340962e-06, -5.4858021e-09, 1.2098857e-12, + 1.59647807e+05, -3.29374021] + - [2.9021547, -5.8878899e-04, 3.1298119e-07, -5.9727539e-11, 3.9304925e-15, + 1.59944127e+05, 3.83370649] +- name: PCL3 + composition: {P: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.2590537, 0.017880566, -2.7317585e-05, 1.889824e-08, -4.8738496e-12, + -3.68644304e+04, 3.2523297] + - [9.4566116, 6.0278401e-04, -2.5846878e-07, 4.890428e-11, -3.4083285e-15, + -3.77045574e+04, -16.9296498] +- name: PF + composition: {P: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6760863, 5.5722162e-03, -7.2837796e-06, 4.5819439e-09, -1.1188106e-12, + -7289.16135, 10.4341831] + - [4.2844403, 4.6513192e-05, 1.2923155e-07, -3.5459686e-11, 2.9308642e-15, + -7675.66495, 2.40196381] +- name: PF+ + composition: {P: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9402122, -5.3784582e-04, 3.9356106e-06, -4.6726194e-09, 1.7445838e-12, + 1.07252597e+05, 4.51850328] + - [4.0816184, 4.950691e-04, -2.0319808e-07, 3.9234847e-11, -2.7830337e-15, + 1.07145847e+05, 3.44441668] +- name: PF- + composition: {P: 1, F: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5951376, 3.0312909e-03, -4.4062914e-06, 3.1583475e-09, -8.9206267e-13, + -2.09040944e+04, 5.86990652] + - [4.3037691, 2.639263e-04, -9.8774303e-08, 1.8711821e-11, -1.2110252e-15, + -2.10581444e+04, 2.41229152] +- name: PF2 + composition: {P: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4428526, 0.015186331, -2.2196924e-05, 1.5648932e-08, -4.3298372e-12, + -5.99609804e+04, 14.037117] + - [6.0926588, 1.0313324e-03, -4.537102e-07, 8.7045583e-11, -5.9714052e-15, + -6.07553254e+04, -3.78513007] +- name: PF2+ + composition: {P: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.4702136, 0.014922676, -2.1573139e-05, 1.5054386e-08, -4.1267109e-12, + 5.55655406e+04, 13.263674] + - [6.0726154, 1.0588249e-03, -4.6758166e-07, 8.9612298e-11, -6.0454217e-15, + 5.47769396e+04, -4.35167158] +- name: PF3 + composition: {P: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3621878, 0.022820045, -2.7656642e-05, 1.4490962e-08, -2.460236e-12, + -1.16776903e+05, 13.686432] + - [8.4347733, 1.739392e-03, -7.5119808e-07, 1.4344247e-10, -1.0093979e-14, + -1.18180783e+05, -16.463602] +- name: PF5 + composition: {P: 1, F: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0523249, 0.044454004, -5.3901429e-05, 2.8416686e-08, -4.9143268e-12, + -1.93632313e+05, 19.08901] + - [12.846184, 3.5104485e-03, -1.5198604e-06, 2.9101904e-10, -2.0534708e-14, + -1.96362263e+05, -39.475542] +- name: PH + composition: {P: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6803433, -1.2756018e-03, 2.5932442e-06, -8.4354107e-10, -1.7208609e-13, + 2.73339656e+04, 2.91864125] + - [3.0745442, 1.1698947e-03, -3.0381654e-07, 4.4436314e-11, -2.7000975e-15, + 2.74268316e+04, 5.76804855] +- name: PH3 + composition: {P: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1581935, 2.4941492e-03, 9.0255253e-06, -1.0227904e-08, 3.283425e-12, + -461.237252, 6.23722486] + - [3.3448794, 6.5770941e-03, -2.6336755e-06, 4.774466e-10, -3.235439e-14, + -816.176752, 3.95479626] +- name: PO + composition: {P: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.961308, -2.1235399e-03, 7.5201219e-06, -7.5950912e-09, 2.5637591e-12, + -4698.96895, 4.58369221] + - [3.8427922, 7.2364456e-04, -2.8934199e-07, 5.3013554e-11, -3.5495373e-15, + -4799.45495, 4.55237741] +- name: PO2 + composition: {P: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.3345273, 0.0125021, -1.4336195e-05, 7.6762166e-09, -1.5401694e-12, + -3.89688654e+04, 14.054435] + - [5.6913278, 1.4806866e-03, -6.5425692e-07, 1.2793231e-10, -9.2099277e-15, + -3.97947254e+04, -2.81972201] +- name: P2 + composition: {P: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8391107, 4.8266193e-03, -5.4947488e-06, 2.5800507e-09, -3.2236453e-13, + 1.62597073e+04, 8.84241019] + - [4.1611733, 3.96208e-04, -1.5580339e-07, 2.9093474e-11, -2.0042458e-15, + 1.59468693e+04, 2.24109249] +- name: P4 + composition: {P: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.53533, 0.024125292, -3.6462759e-05, 2.4916906e-08, -6.3298563e-12, + 5235.53359, 7.75589567] + - [9.2262789, 8.6894128e-04, -3.7758338e-07, 7.2379666e-11, -5.1066109e-15, + 4090.54959, -19.6417049] +- name: P4O10 + composition: {P: 4, O: 10} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.4142883, 0.13759081, -1.9268598e-04, 1.3272068e-07, -3.6311378e-11, + -3.52629523e+05, 40.178226] + - [28.939659, 0.012452096, -5.485432e-06, 1.0704743e-09, -7.6956857e-14, + -3.60148633e+05, -123.859447] +- name: Pb + composition: {Pb: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.50229005, -2.44053643e-05, 9.17082578e-08, -1.42817771e-10, 7.83762196e-14, + 2.27314919e+04, 6.84009322] + - [4.16342379, -3.49637723e-03, 2.2826317e-06, -4.76749242e-10, 3.222238e-14, + 2.21687499e+04, -2.13525305] +- name: PbBr + composition: {Pb: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.190684, 1.3411178e-03, -2.0978994e-06, 1.5510908e-09, -4.2617912e-13, + 7236.9469, 8.57477819] + - [4.7268766, -4.391839e-04, 3.3215582e-07, -6.530724e-11, 4.2726112e-15, + 7098.8959, 5.86735159] +- name: PbBr2 + composition: {Pb: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.3902091, 2.528905e-03, -4.1903743e-06, 3.1367523e-09, -8.7976745e-13, + -1.4541792e+04, 3.81752929] + - [6.9472906, 6.0199001e-05, -2.6556685e-08, 5.1596012e-12, -3.683705e-16, + -1.4645441e+04, 1.18015799] +- name: PbBr4 + composition: {Pb: 1, Br: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [11.379366, 6.6625872e-03, -1.0940648e-05, 8.1094739e-09, -2.2495575e-12, + -5.8495431e+04, -15.140168] + - [12.856973, 1.632394e-04, -7.197039e-08, 1.3975749e-11, -9.9736187e-16, + -5.8772095e+04, -22.14575] +- name: PbCL + composition: {Pb: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8972912, 2.4867464e-03, -3.9157144e-06, 2.8494283e-09, -7.726658e-13, + 568.62579, 8.42847364] + - [4.7016535, -4.2255171e-04, 3.2684779e-07, -6.5162147e-11, 4.2978602e-15, + 377.97991, 4.43744174] +- name: PbCL+ + composition: {Pb: 1, Cl: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9604808, 2.2511384e-03, -3.5559302e-06, 2.6130965e-09, -7.1901284e-13, + 8.842137e+04, 7.58774285] + - [4.4591697, 9.7407307e-05, -4.8821134e-09, -2.5472246e-12, 6.2470877e-16, + 8.8325847e+04, 5.21310065] +- name: PbCL2 + composition: {Pb: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.6399407, 5.4622134e-03, -8.8056872e-06, 6.419723e-09, -1.7518591e-12, + -2.2792336e+04, 4.72790485] + - [6.8401678, 2.0601308e-04, -1.0023434e-07, 1.9262772e-11, -8.7941419e-16, + -2.3016362e+04, -0.963755109] +- name: PbCL2+ + composition: {Pb: 1, Cl: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.5653876, 5.7468417e-03, -9.2445041e-06, 6.7256888e-09, -1.8313858e-12, + 9.6334985e+04, 5.249054] + - [6.8418837, 1.9792473e-04, -9.6562822e-08, 2.010644e-11, -1.3246579e-15, + 9.6094018e+04, -0.81604348] +- name: PbCL4 + composition: {Pb: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [9.6282979, 0.013456438, -2.1571731e-05, 1.5638215e-08, -4.2414922e-12, + -6.9746487e+04, -12.1348482] + - [12.669673, 3.7512256e-04, -1.646537e-07, 3.1848855e-11, -2.2650947e-15, + -7.0329151e+04, -26.6238322] +- name: PbF + composition: {Pb: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2454482, 4.6936166e-03, -6.9780028e-06, 4.7459304e-09, -1.1983928e-12, + -1.0777073e+04, 10.443732] + - [4.6052196, -3.2622217e-04, 2.8298253e-07, -5.7120594e-11, 3.7397813e-15, + -1.1086917e+04, 3.74059423] +- name: PbF2 + composition: {Pb: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1295694, 0.010561626, -1.5808144e-05, 1.0725748e-08, -2.709389e-12, + -5.3916121e+04, 9.14042485] + - [6.6354593, 4.1173109e-04, -1.8004609e-07, 3.4728984e-11, -2.4645269e-15, + -5.4425059e+04, -2.94686195] +- name: PbF4 + composition: {Pb: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.2745387, 0.024576282, -3.6567537e-05, 2.4663266e-08, -6.1876008e-12, + -1.3900917e+05, -1.52958549] + - [12.127774, 9.8421046e-04, -4.3006159e-07, 8.2902421e-11, -5.8800202e-15, + -1.4020345e+05, -29.790944] +- name: PbI + composition: {Pb: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3073395, 8.5668232e-04, -1.3164554e-06, 9.7187239e-10, -2.6526744e-13, + 1.1645744e+04, 8.94132936] + - [4.7186112, -4.1882236e-04, 3.0970847e-07, -5.9203353e-11, 3.877397e-15, + 1.153411e+04, 6.83919406] +- name: PbI2 + composition: {Pb: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.7169225, 1.1849879e-03, -1.9791555e-06, 1.4927378e-09, -4.2189646e-13, + -2422.9505, 4.69675599] + - [6.9761108, 2.7474571e-05, -1.2204216e-08, 2.3862489e-12, -1.7133768e-16, + -2470.7898, 3.47173649] +- name: PbI4 + composition: {Pb: 1, I: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [12.150266, 3.5387081e-03, -5.8782434e-06, 4.4072159e-09, -1.237405e-12, + -3.0733565e+04, -13.9781323] + - [12.927661, 8.2998286e-05, -3.6781667e-08, 7.1764294e-12, -5.1430957e-16, + -3.0877629e+04, -17.6557593] +- name: PbO + composition: {Pb: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6539867, 6.6644115e-03, -1.0312363e-05, 7.6663259e-09, -2.2173864e-12, + 7443.7513, 12.156713] + - [4.1136242, 5.3778857e-04, -2.3763394e-07, 4.2425688e-11, -1.2294044e-15, + 7151.926, 5.15041319] +- name: PbS + composition: {Pb: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4774532, 3.9700295e-03, -6.1096689e-06, 4.3008682e-09, -1.1311549e-12, + 1.4684751e+04, 9.47780941] + - 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4.38771359e-11, -3.80523639e-15, + 1.53485422e+05, 5.60821371] +- name: S- + composition: {S: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5135307, 1.93516857e-03, -5.38438357e-06, 5.40313356e-09, -1.89053684e-12, + 7643.03006, 5.13282002] + - [2.7294806, -2.24894928e-04, 8.58648854e-08, -1.44256169e-11, 8.87491196e-16, + 7659.80069, 4.39902726] +- name: SCL + composition: {S: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.705588, 5.2718623e-03, -1.137182e-05, 1.0497827e-08, -3.5318408e-12, + 1.7561159e+04, 6.27945123] + - [4.594726, -5.9771786e-05, 4.5226495e-08, -9.3718435e-12, 8.0735727e-16, + 1.7452426e+04, 2.37985153] +- name: SCL2 + composition: {S: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.5966371, 0.014327193, -2.5199197e-05, 2.0572882e-08, -6.3976908e-12, + -3637.5837, 10.0605557] + - [6.6271462, 4.2747019e-04, 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1.0051424e-03, -4.4653313e-07, 8.762401e-11, -6.3236512e-15, + -3.7714241e+04, -4.55717411] +- name: SF2+ + composition: {S: 1, F: 2, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.427149, 0.015517546, -2.3060259e-05, 1.6499612e-08, -4.6246418e-12, + 8.3239557e+04, 14.1278866] + - [6.1209, 9.9984817e-04, -4.3992932e-07, 8.4368137e-11, -5.7795378e-15, + 8.2444585e+04, -3.86307542] +- name: SF2- + composition: {S: 1, F: 2, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2900503, 0.015538612, -2.7236604e-05, 2.2182799e-08, -6.8862156e-12, + -4.9391925e+04, 9.81747763] + - [6.5847123, 4.788609e-04, -2.140544e-07, 4.2175703e-11, -3.052391e-15, + -5.0005705e+04, -5.73334787] +- name: SF3 + composition: {S: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.8777728, 0.031234035, -5.1571379e-05, 4.0247322e-08, -1.2110594e-11, + -6.2067939e+04, 16.3694361] + - 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18.4198703] + - [11.124383, 2.1457994e-03, -9.5452444e-07, 1.8746111e-10, -1.3535953e-14, + -9.5581669e+04, -28.8756477] +- name: SF4+ + composition: {S: 1, F: 4, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.9615813, 0.042132094, -6.9155565e-05, 5.3720666e-08, -1.6105895e-11, + 4.809474e+04, 16.3799008] + - [11.351941, 1.8875662e-03, -8.3904062e-07, 1.6414938e-10, -1.1735195e-14, + 4.6224767e+04, -28.5715082] +- name: SF4- + composition: {S: 1, F: 4, E: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0793762, 0.037839503, -6.6904657e-05, 5.4822434e-08, -1.7092844e-11, + -1.0914642e+05, 5.64178775] + - [12.003326, 1.2007713e-03, -5.7398274e-07, 1.2299385e-10, -9.2952734e-15, + -1.1060308e+05, -31.6592651] +- name: SF5 + composition: {S: 1, F: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.7147662, 0.068716008, -1.1407933e-04, 8.9336379e-08, -2.6940429e-11, 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[300.0, 1000.0, 5000.0] + data: + - [2.8414257, 0.01218841, -1.6000241e-05, 1.0309289e-08, -2.644912e-12, + -8060.3015, 12.9180736] + - [5.9037524, 1.2369975e-03, -5.457079e-07, 1.0659842e-10, -7.6688243e-15, + -8775.209, -2.26999836] +- name: S8 + composition: {S: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.19700496, 0.0915503597, -1.91263611e-04, 1.80177196e-07, -6.30393695e-11, + 8120.71691, 7.58043917] + - [20.7249521, 1.34686111e-03, -5.37225946e-07, 9.28122853e-11, -5.8195134e-15, + 5533.44324, -67.4805287] +- name: Si + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.7647615, -7.12070985e-03, 1.57318301e-05, -1.53824969e-08, 5.53194933e-12, + 5.32050782e+04, 0.302168772] + - [2.58061157, -2.06044654e-04, 1.93051677e-07, -4.56485107e-11, 3.36411716e-15, + 5.33829933e+04, 5.60657423] +- name: Si+ + composition: {Si: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [4.24419073, -7.51160863e-03, 1.33368333e-05, -1.09406149e-08, 3.41357223e-12, + 1.48408792e+05, -2.78917334] + - [2.64794579, -1.60109008e-04, 6.54024155e-08, -1.16224655e-11, 7.55961272e-16, + 1.48703413e+05, 4.73171848] +- name: SiBr + composition: {Si: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.9719788, 4.7745279e-03, -1.1130684e-05, 1.0681202e-08, -3.6726383e-12, + 2.6986304e+04, 6.11195719] + - [4.6681692, -1.0169413e-04, 7.0838992e-08, -1.4334856e-11, 1.4076739e-15, + 2.6933459e+04, 3.22497259] +- name: SiBr2 + composition: {Si: 1, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.6719729, 0.010292897, -1.8714019e-05, 1.56379e-08, -4.9456521e-12, + -8003.9163, 7.72665519] + - [6.722477, 3.8057929e-04, -2.0138589e-07, 4.4351172e-11, -2.9239651e-15, + -8359.298, -1.81955711] +- name: SiBr3 + composition: {Si: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.7729602, 0.018371787, -3.3019332e-05, 2.7367864e-08, -8.6038787e-12, + -2.6554554e+04, 5.18627029] + - [9.5854968, 4.7923846e-04, -2.1460595e-07, 4.2338269e-11, -3.0670794e-15, + -2.7244506e+04, -12.701308] +- name: SiBr4 + composition: {Si: 1, Br: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.6108937, 0.023239384, -4.1545746e-05, 3.4305241e-08, -1.0755076e-11, + -5.2968209e+04, -3.09903931] + - [12.456087, 6.2844384e-04, -2.8128951e-07, 5.5474414e-11, -4.0175959e-15, + -5.3850521e+04, -25.860909] +- name: SiC + composition: {Si: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.1924696, 0.0413427, -7.8274113e-05, 6.069412e-08, -1.6729207e-11, + 8.5953143e+04, 28.769243] + - [5.5799033, -1.3409344e-03, 7.5483047e-07, -1.6543778e-10, 1.2663345e-14, + 8.504612e+04, -5.65019631] +- name: SiC2 + composition: {Si: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8806333, 6.7947767e-03, -5.0277962e-06, 1.0573232e-09, 2.5513142e-13, + 7.2558249e+04, 4.55056719] + - [5.7011523, 2.122069e-03, -1.1457769e-06, 3.1038768e-10, -2.7763897e-14, + 7.2023391e+04, -4.97373211] +- name: SiC4H12 + composition: {Si: 1, C: 4, H: 12} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [4.94618626, 0.0411429743, -2.93233742e-07, -2.29003694e-08, 1.09566773e-11, + -3.77310492e+04, 3.18631099] + - [11.5637018, 0.0328112064, -1.26370891e-05, 2.26868511e-09, -1.54269477e-13, + -4.01381366e+04, -33.6341195] +- name: SiCL + composition: {Si: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7396533, 3.1164716e-03, -5.2474383e-06, 4.2012543e-09, -1.2887222e-12, + 2.2638261e+04, 6.56734951] + - [4.3982894, 1.6740787e-04, -5.3606247e-08, 9.5731549e-12, -4.4530892e-16, + 2.2513145e+04, 3.44495821] +- name: SiCL2 + composition: {Si: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7109961, 0.013966352, -2.4711054e-05, 2.0259219e-08, -6.3193703e-12, + -2.1825949e+04, 9.4615818] + - [6.6307889, 4.3853279e-04, -1.9811351e-07, 3.7005873e-11, -2.0714394e-15, + -2.2360719e+04, -4.2748702] +- name: SiCL3 + composition: {Si: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.2627027, 0.024050869, -4.2184882e-05, 3.437393e-08, -1.0674462e-11, + -4.8981205e+04, 8.40523855] + - [9.3594631, 7.3834838e-04, -3.2994049e-07, 6.4989973e-11, -4.7023241e-15, + -4.9930068e+04, -15.648011] +- name: SiCL4 + composition: {Si: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [6.104001, 0.024933114, -3.6703263e-05, 2.4448748e-08, -6.0370155e-12, + -8.2359273e+04, -0.976400498] + - [12.089655, 1.0190735e-03, -4.4167865e-07, 8.4481573e-11, -5.949158e-15, + -8.359025e+04, -29.9269336] +- name: SiF + composition: {Si: 1, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2453535, 2.9702331e-03, -2.485799e-06, 5.6304836e-10, 1.4416034e-13, + -3494.4272, 7.88443469] + - [4.1227835, 4.6804891e-04, -1.8677675e-07, 3.5242093e-11, -2.3015046e-15, + -3725.8619, 3.38858669] +- name: SiF2 + composition: {Si: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.514824, 0.014504157, -2.0594779e-05, 1.4130176e-08, -3.8132326e-12, + -7.1942433e+04, 13.0046348] + - [6.0562104, 1.0721952e-03, -4.7129758e-07, 9.0174764e-11, -6.1370905e-15, + -7.2727083e+04, -4.35994757] +- name: SiF3 + composition: {Si: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.348022, 0.024665033, -3.510935e-05, 2.423269e-08, -6.5909416e-12, + -1.3206872e+05, 14.590183] + - [8.3488191, 1.8772369e-03, -8.3177125e-07, 1.6290718e-10, -1.1738533e-14, + -1.3339987e+05, -14.834389] +- name: SiF4 + composition: {Si: 1, F: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1893068, 0.033702007, -4.6723179e-05, 3.1584638e-08, -8.4506114e-12, + -1.9603289e+05, 13.300471] + - [10.478473, 2.8586756e-03, -1.2646314e-06, 2.4746863e-10, -1.7824296e-14, + -1.979055e+05, -27.507478] +- name: SiH + composition: {Si: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.3362954, -5.0512422e-03, 1.1423096e-05, -9.3890652e-09, 2.7718149e-12, + 4.4150714e+04, 0.188214679] + - [3.0453194, 1.5587526e-03, -6.2072677e-07, 1.151827e-10, -7.6289773e-15, + 4.4331126e+04, 6.04465545] +- name: SiH+ + composition: {Si: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.7292588, -1.7881611e-03, 4.2469257e-06, -2.558013e-09, 4.063374e-13, + 1.3697071e+05, 1.58387314] + - [2.9828595, 1.5455222e-03, -5.9038555e-07, 1.05174e-10, -6.8220234e-15, + 1.3707954e+05, 5.04035014] +- name: SiHBr3 + composition: {Si: 1, H: 1, Br: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.337011, 0.02887299, -4.695412e-05, 3.7523038e-08, -1.1634919e-11, + -3.8663834e+04, 10.3216712] + - [10.274831, 2.8666104e-03, -1.2112581e-06, 2.3004916e-10, -1.6233504e-14, + -3.9846576e+04, -18.0340658] +- name: SiHCL3 + composition: {Si: 1, H: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6742042, 0.034380385, -5.4953856e-05, 4.3103332e-08, -1.3157012e-11, + -6.1601723e+04, 14.3335095] + - [9.9335635, 3.248122e-03, -1.3787171e-06, 2.6266073e-10, -1.8574886e-14, + -6.3070849e+04, -20.4720585] +- name: SiHF3 + composition: {Si: 1, H: 1, F: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.90654816, 0.033265267, -4.3928825e-05, 2.9328367e-08, -7.8649188e-12, + -1.4584196e+05, 19.9732657] + - [8.7548828, 4.5527756e-03, -1.9477531e-06, 3.7300794e-10, -2.6473973e-14, + -1.4765658e+05, -18.8269773] +- name: SiHI3 + composition: {Si: 1, H: 1, I: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.5211225, 0.024841054, -4.0833984e-05, 3.3068393e-08, -1.0373774e-11, + -1.1407189e+04, 7.78466951] + - [10.533604, 2.5888e-03, -1.0921903e-06, 2.0720687e-10, -1.4609854e-14, + -1.2397345e+04, -16.0950342] +- name: SiH2 + composition: {Si: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [5.3107853, -0.014469945, 5.1427146e-05, -5.4733474e-08, 1.9288286e-11, + 2.8213394e+04, -2.82241862] + - [5.8593855, 1.6382565e-03, -8.4396252e-07, 1.832333e-10, -1.4114365e-14, + 2.7165699e+04, -10.064631] +- name: SiH2Br2 + composition: {Si: 1, H: 2, Br: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.0007427, 0.030282631, -4.4687336e-05, 3.4411431e-08, -1.054872e-11, + -2.4507507e+04, 18.5667366] + - [8.1692601, 5.0285601e-03, -2.1097564e-06, 3.9872155e-10, -2.8035838e-14, + -2.5842475e+04, -11.3711914] +- name: SiH2CL2 + composition: {Si: 1, H: 2, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0264938, 0.033013589, -4.7961062e-05, 3.6225676e-08, -1.0920447e-11, + -3.9963387e+04, 20.6288573] + - [7.9121404, 5.3127891e-03, -2.2336729e-06, 4.2274812e-10, -2.9755684e-14, + -4.1468503e+04, -12.8867627] +- name: SiH2F2 + composition: {Si: 1, H: 2, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.19375998, 0.03007988, -3.5874136e-05, 2.2668558e-08, -5.9185925e-12, + -9.6230327e+04, 22.8607536] + - [7.0981857, 6.214649e-03, -2.6272352e-06, 4.9909085e-10, -3.5221641e-14, + -9.7918745e+04, -11.6725694] +- name: SiH2I2 + composition: {Si: 1, H: 2, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6562813, 0.028626176, -4.30037e-05, 3.3708031e-08, -1.0475547e-11, + -6325.2612, 17.2709251] + - [8.3573099, 4.8163586e-03, -2.0161445e-06, 3.8043699e-10, -2.6720584e-14, + -7541.7667, -10.2973549] +- name: SiH3 + composition: {Si: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [3.0506807, 3.3103283e-03, 1.1093997e-05, -1.448349e-08, 5.1880354e-12, + 2.4051424e+04, 7.29482068] + - [4.1270376, 6.1838866e-03, -2.6122096e-06, 4.9579695e-10, -3.496052e-14, + 2.3406801e+04, 0.151808423] +- name: SiH3Br + composition: {Si: 1, H: 3, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0060335, 0.025307876, -3.0396433e-05, 2.108215e-08, -6.2055398e-12, + -1.060536e+04, 19.4675446] + - [6.1350363, 7.1112914e-03, -2.9735075e-06, 5.6061857e-10, -3.9350847e-14, + -1.18799e+04, -6.17826569] +- name: SiH3CL + composition: {Si: 1, H: 3, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.58307985, 0.026161728, -3.0854073e-05, 2.0878395e-08, -6.0153678e-12, + -1.8161979e+04, 20.2365379] + - [5.9919718, 7.2718938e-03, -3.044159e-06, 5.743962e-10, -4.0340929e-14, + -1.951493e+04, -6.86764367] +- name: SiH3F + composition: {Si: 1, H: 3, F: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.37369726, 0.023371036, -2.1925973e-05, 1.1438668e-08, -2.6217598e-12, + -4.6268676e+04, 20.4541298] + - [5.5736119, 7.7410075e-03, -3.2502758e-06, 6.1454792e-10, -4.3223774e-14, + -4.7688486e+04, -6.21002292] +- name: SiH3I + composition: {Si: 1, H: 3, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.365932, 0.024592575, -2.9991795e-05, 2.1215143e-08, -6.3482971e-12, + -1525.8355, 18.6403979] + - [6.2686663, 6.9652305e-03, -2.910274e-06, 5.4841467e-10, -3.8480088e-14, + -2737.3527, -5.82845156] +- name: SiH4 + composition: {Si: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.5922639, 0.012841093, -1.9456278e-06, -4.3106372e-09, 1.987488e-12, + 3105.5942, 11.8336025] + - [4.2092038, 9.0822628e-03, -3.7905396e-06, 7.1369888e-10, -5.0046286e-14, + 2134.4627, -2.72768704] +- name: SiI + composition: {Si: 1, I: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8044712, 0.012205306, -2.5876997e-05, 2.3170966e-08, -7.5798472e-12, + 3.6529488e+04, 11.8753077] + - [4.9749532, -4.0801921e-04, 1.9199674e-07, -3.8886553e-11, 3.8552422e-15, + 3.6261727e+04, 2.3016692] +- name: SiI2 + composition: {Si: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.32155105, 0.014427338, -3.10517647e-05, 2.98319286e-08, -1.05785473e-11, + 9412.18202, 10.8178567] + - [6.74311855, 3.61983156e-04, -1.95278644e-07, 4.35823201e-11, -2.89986792e-15, + 9069.75364, 0.0129097213] +- name: SiN + composition: {Si: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1051955, 1.4852449e-03, 1.856106e-06, -3.7734883e-09, 1.6835331e-12, + 4.3785709e+04, 7.88856052] + - [3.9858621, -8.7927056e-06, 5.4269539e-07, -1.7951017e-10, 1.6337069e-14, + 4.3524809e+04, 3.17468002] +- name: SiO + composition: {Si: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2528276, 4.1823126e-04, 3.7806202e-06, -5.1024483e-09, 1.9471317e-12, + -1.309034e+04, 6.66174329] + - [3.7478835, 8.1991943e-04, -3.2525396e-07, 5.7324962e-11, -3.5108944e-15, + -1.331743e+04, 3.66100339] +- name: SiO2 + composition: {Si: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2628058, 8.5016584e-03, -5.7388144e-06, 1.2896573e-11, 9.7544976e-13, + -3.8035971e+04, 6.66807529] + - [5.8620395, 1.7719784e-03, -7.5194194e-07, 1.4180584e-10, -9.8856417e-15, + -3.8767816e+04, -6.84718711] +- name: SiS + composition: {Si: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8430693, 5.1150281e-03, -6.3316073e-06, 3.4387326e-09, -6.2623385e-13, + 1.1718931e+04, 9.44619192] + - [4.1735772, 3.9282595e-04, -1.5005172e-07, 2.3242557e-11, -6.0568867e-16, + 1.1417753e+04, 2.86888232] +- name: Si2 + composition: {Si: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.8155393, -1.9096542e-04, 5.9233416e-06, -5.7649603e-09, 1.4775004e-12, + 6.9784655e+04, 5.74071859] + - [5.0474139, 5.3990034e-04, -4.3078376e-07, 1.1355206e-10, -9.6262871e-15, + 6.9133185e+04, -1.91029481] +- name: Si2C + composition: {Si: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0438938, 7.3456957e-03, -6.6412549e-06, 2.4885047e-09, -1.8196555e-13, + 6.2935417e+04, 4.18441209] + - [6.2510988, 1.3224176e-03, -7.2805214e-07, 2.3269424e-10, -2.3285148e-14, + 6.2300999e+04, -7.28347851] +- name: Si2N + composition: {Si: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6686735, 0.01130184, -1.3637119e-05, 7.168805e-09, -1.237831e-12, + 4.6318083e+04, 7.12270964] + - [6.6709912, 9.1917882e-04, -3.951713e-07, 7.4397145e-11, -5.0284691e-15, + 4.5620154e+04, -7.79827766] +- name: Si3 + composition: {Si: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5979129, 0.010715274, -1.6100422e-05, 1.0969207e-08, -2.7832875e-12, + 7.4766324e+04, 3.45533009] + - [7.421336, -1.1709948e-04, 8.9820775e-08, 7.1935964e-12, -2.5670837e-15, + 7.4146699e+04, -10.352111] +- name: Sr + composition: {Sr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.89791788e+04, 5.55782092] + - [2.05239982, 1.19516449e-03, -1.07453395e-06, 3.57530976e-10, -3.0561328e-14, + 1.91041043e+04, 7.88029928] +- name: SrBr + composition: {Sr: 1, Br: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.0970071, 1.932106e-03, -3.5068892e-06, 2.9966194e-09, -9.6331696e-13, + -1.2000644e+04, 7.93438499] + - 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9.10702069] + - [4.2457164, 4.6633587e-04, -2.6925896e-07, 7.356008e-11, -5.721376e-15, + -3.6740299e+04, 4.46607869] +- name: SrF+ + composition: {Sr: 1, F: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1093791, 5.0270035e-03, -7.2689338e-06, 4.7948501e-09, -1.1683847e-12, + 2.2607202e+04, 9.07411038] + - [5.6135518, -2.1810917e-03, 1.2215248e-06, -1.6332971e-10, 3.2584509e-15, + 2.188214e+04, -3.90142032] +- name: SrF2 + composition: {Sr: 1, F: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.8135516, 8.3821602e-03, -1.2999531e-05, 9.1354392e-09, -2.3989877e-12, + -9.3850543e+04, 5.66408021] + - [6.7547891, 2.7761964e-04, -1.2158878e-07, 2.347878e-11, -1.6675192e-15, + -9.4233632e+04, -3.64195389] +- name: SrI2 + composition: {Sr: 1, I: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.0450407, 1.8841699e-03, -3.1175149e-06, 2.3299391e-09, -6.5232133e-13, + -3.5223013e+04, 0.257821783] + - [7.4603678, 4.5403476e-05, -2.0093274e-08, 3.9155506e-12, -2.803098e-16, + -3.5300333e+04, -1.70876927] +- name: SrO + composition: {Sr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.7329997, 6.7399418e-03, -1.0800485e-05, 8.1767937e-09, -2.3619871e-12, + -2644.3574, 10.50129] + - [9.6403024, -0.01128515, 7.8842322e-06, -1.9035877e-09, 1.5146547e-13, + -4749.9487, -25.79817] +- name: SrOH + composition: {Sr: 1, O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5276494, 0.017364854, -3.1735723e-05, 2.6909646e-08, -8.5270099e-12, + -2.6012678e+04, 11.2603266] + - [5.357084, 1.7350735e-03, -6.8339647e-07, 1.4107068e-10, -1.0415039e-14, + -2.6389173e+04, -1.38738754] +- name: SrOH+ + composition: {Sr: 1, O: 1, H: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6101807, 0.017067677, -3.1275556e-05, 2.6570854e-08, -8.4301395e-12, + 3.7275229e+04, 10.2040867] + - [5.4951981, 1.4214066e-03, -4.3245019e-07, 6.2342429e-11, -3.4797484e-15, + 3.6874107e+04, -2.77068358] +- name: SrO2H2 + composition: {Sr: 1, O: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.365885, 0.03370994, -6.2028171e-05, 5.2843269e-08, -1.6796046e-11, + -7.3709368e+04, 9.78559688] + - [9.0232674, 2.8049102e-03, -8.4791007e-07, 1.2132493e-10, -6.7154183e-15, + -7.4485035e+04, -15.602668] +- name: SrS + composition: {Sr: 1, S: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4863318, 4.3841311e-03, -7.5067553e-06, 5.8192818e-09, -1.6353204e-12, + 1.1834854e+04, 8.35263069] + - [8.98347, -0.010995691, 8.6588417e-06, -2.2955482e-09, 1.9659683e-13, + 1.0301419e+04, -20.0762668] +- name: Ta + composition: {Ta: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8381631, -2.7878563e-03, 6.8973334e-06, -4.5571751e-09, 9.4125268e-13, + 9.3278793e+04, 6.66893679] + - [1.5109094, 2.7029501e-03, -1.0705594e-06, 2.0238853e-10, -1.3970173e-14, + 9.3517762e+04, 12.982706] +- name: TaO + composition: {Ta: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9340108, 3.0592038e-03, -1.9396364e-06, 1.628883e-10, 3.0152535e-13, + 2.2154472e+04, 11.454646] + - [3.4996603, 1.5112535e-03, -6.5384578e-07, 1.7784314e-10, -1.6919405e-14, + 2.1994151e+04, 8.52695899] +- name: TaO2 + composition: {Ta: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1803826, 9.4702805e-03, -8.7346868e-06, 2.4522689e-09, 3.3653421e-13, + -2.5451762e+04, 13.130353] + - [5.9701669, 1.1792128e-03, -5.6517413e-07, 1.3113787e-10, -1.0564437e-14, + -2.6169481e+04, -1.07399801] +- name: Ti + composition: {Ti: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.14448119, -6.80469009e-03, 1.18867765e-05, -9.75223462e-09, 3.09064423e-12, + 5.59438352e+04, -0.348187822] + - [3.03774314, -1.11117144e-03, 7.5857109e-07, -1.27073773e-10, 6.90819279e-15, + 5.61236728e+04, 4.73001888] +- name: Ti+ + composition: {Ti: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.79511128, 2.52231176e-03, -5.63121401e-06, 4.16371169e-09, -1.01443322e-12, + 1.35995999e+05, 5.6195158] + - [3.67371639, -1.48559525e-03, 7.82266735e-07, -1.43853227e-10, 8.95284394e-15, + 1.35855735e+05, 1.5315018] +- name: Ti- + composition: {Ti: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [3.58958633, -4.9144442e-03, 9.0648322e-06, -7.66228403e-09, 2.44724157e-12, + 5.43869787e+04, 2.76915648] + - [2.58526086, -9.08419479e-05, 3.64323275e-08, -6.31640098e-12, 3.97035041e-16, + 5.45643467e+04, 7.45711066] +- name: TiCL + composition: {Ti: 1, Cl: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8543089, 7.9593345e-03, -9.8211162e-06, 5.2419981e-09, -9.7986177e-13, + 1.7441216e+04, 11.7302246] + - [5.296976, -1.6401692e-04, 1.5719761e-07, -3.8567089e-11, 3.0739663e-15, + 1.6857674e+04, -0.494472671] +- name: TiCL2 + composition: {Ti: 1, Cl: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.9723475, 0.011277335, -2.0581916e-05, 1.718665e-08, -5.404959e-12, + -3.0366285e+04, 2.55909638] + - [7.7624852, -9.3872425e-04, 8.0121518e-07, -1.904803e-10, 1.4961545e-14, + -3.0915805e+04, -10.7526011] +- name: TiCL3 + composition: {Ti: 1, Cl: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.8801557, 0.033558933, -5.995746e-05, 4.8863664e-08, -1.5090992e-11, + -6.6776023e+04, 13.9582088] + - [10.008103, 4.1936374e-04, -2.1504873e-07, 4.5337018e-11, -3.4546838e-15, + -6.806125e+04, -19.5106532] +- name: TiCL4 + composition: {Ti: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] 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[300.0, 1000.0, 5000.0] + data: + - [5.440814, 0.017705049, -2.9525241e-05, 2.3247328e-08, -7.0479777e-12, + -6.7806854e+04, 3.45077325] + - [9.3368655, 7.5969987e-04, -3.3827378e-07, 6.6483863e-11, -4.8033793e-15, + -6.8572645e+04, -15.1441772] +- name: TiO2 + composition: {Ti: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.0142717, 0.010942101, -1.2878588e-05, 7.1189529e-09, -1.492751e-12, + -3.8020501e+04, 11.3643975] + - [5.8455061, 1.3938213e-03, -6.6403062e-07, 1.385738e-10, -9.8842184e-15, + -3.8700593e+04, -2.79599903] +- name: V + composition: {V: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5173693, -7.929066e-03, 1.3380839e-05, -8.8282901e-09, 1.8945307e-12, + 6.0901417e+04, -1.96971791] + - [2.9177852, 4.623689e-04, -4.973203e-07, 1.6775233e-10, -1.5202552e-14, + 6.1064273e+04, 5.10621469] +- name: VCL4 + composition: {V: 1, Cl: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [7.1166462, 0.025423217, -4.5499017e-05, 3.7583886e-08, -1.1780344e-11, + -6.6123893e+04, -2.33095475] + - [12.718647, 1.6600176e-05, 1.4161498e-07, -3.4761833e-11, 2.2889763e-15, + -6.7187992e+04, -28.8480103] +- name: VN + composition: {V: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.723359, 4.1642989e-03, -2.1912812e-06, -1.2351872e-09, 1.0791833e-12, + 6.1927893e+04, 11.4173579] + - [4.185228, 6.151472e-04, -3.5776335e-07, 1.0748862e-10, -9.7275505e-15, + 6.151154e+04, 3.77618661] +- name: VO + composition: {V: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.9438441, 2.9059234e-03, -9.9516575e-07, -1.4086592e-09, 9.2438508e-13, + 1.4352746e+04, 10.186431] + - [3.9114702, 7.7547792e-04, -4.2263786e-07, 1.1608838e-10, -1.0070724e-14, + 1.4065204e+04, 5.07185409] +- name: VO2 + composition: {V: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1937859, 9.2979457e-03, -8.3422469e-06, 2.104917e-09, 4.4582645e-13, + -2.9275491e+04, 11.287219] + - [5.9470147, 1.1686779e-03, -5.0536379e-07, 9.6723611e-11, -6.8245883e-15, + -2.9983802e+04, -2.73802511] +- name: Xe + composition: {Xe: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, -8.9914133e-14, 2.5219686e-16, -2.92186662e-19, 1.18949218e-22, + -745.375, 6.16441993] + - [2.50005322, -1.05136544e-07, 6.75326897e-11, -1.70944909e-14, 1.47681049e-18, + -745.394186, 6.16412898] +- name: Xe+ + composition: {Xe: 1, E: -1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.50007477, -6.25614186e-07, 1.86430963e-09, -2.35599457e-12, 1.07219368e-15, + 1.40761095e+05, 7.55040438] + - [2.58350579, -1.5348875e-04, 8.09594639e-08, -1.14289234e-11, 4.82081406e-16, + 1.40730117e+05, 7.09057069] +- name: Zn + composition: {Zn: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, -4.89383187e-12, 1.38012101e-14, -1.58679678e-17, 6.38498776e-21, + 1.49380507e+04, 5.11886101] + - [2.51233674, -2.9285943e-05, 2.43130241e-08, -8.39058754e-12, 1.02676892e-15, + 1.49341449e+04, 5.05331145] +- name: Zn+ + composition: {Zn: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.23948976e+05, 5.81200819] + - [2.48069577, 3.3602102e-05, -1.60287169e-08, 1.43795031e-12, 2.9289869e-16, + 1.23956404e+05, 5.91921683] +- name: Zn- + composition: {Zn: 1, E: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.24688733e+04, 5.81202078] + - [2.5, 0.0, 0.0, 0.0, 0.0, 1.24688733e+04, 5.81202078] +- name: Zr + composition: {Zr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.23655929, 0.012828082, -2.72138432e-05, 2.33237341e-08, -7.09443491e-12, + 7.26245603e+04, 11.9581447] + - [2.54294206, 6.22889707e-04, -1.07432636e-07, 2.38744516e-11, -2.17632296e-15, + 7.27918166e+04, 7.57951451] +- name: ZrN + composition: {Zr: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.07188717, 2.64300474e-03, 3.18499428e-07, -3.63350581e-09, 2.02679564e-12, + 8.47684947e+04, 9.80588987] + - [4.14378922, 4.04307213e-04, -1.44633107e-07, 2.47606374e-11, -1.54280202e-15, + 8.446142e+04, 4.15937906] +- name: ZrO + composition: {Zr: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.12291576, -0.0131886153, 6.9292242e-05, -9.58719313e-08, 4.10306085e-11, + 9007.49212, 5.5694593] + - [7.29696029, -2.90119328e-03, 1.15957574e-06, -1.80299021e-10, 1.01758876e-14, + 7681.80377, -14.2192551] +- name: ZrO2 + composition: {Zr: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.2103779, 0.011628976, -1.557536e-05, 1.0044243e-08, -2.543889e-12, + -3.5775612e+04, 11.7738677] + - [6.1418545, 9.7703695e-04, -4.3337182e-07, 8.4954589e-11, -6.1266648e-15, + -3.6446178e+04, -2.70978912] diff --git a/data/ohn.yaml b/data/ohn.yaml new file mode 100644 index 0000000000..5f7a0c043e --- /dev/null +++ b/data/ohn.yaml @@ -0,0 +1,21 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:14 -0500 +input-files: [ohn.cti] + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, N] + species: + - gri30.yaml/species: all + skip-undeclared-elements: true + skip-undeclared-third-bodies: true + kinetics: gas + reactions: + - gri30.yaml/reactions: declared-species + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 + X: {H2: 2, O2: 1, N2: 3.76} diff --git a/data/ptcombust.yaml b/data/ptcombust.yaml new file mode 100644 index 0000000000..8b440b9468 --- /dev/null +++ b/data/ptcombust.yaml @@ -0,0 +1,202 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:14 -0500 +input-files: [ptcombust.cti] + +units: {length: cm, quantity: mol, activation-energy: J/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: + - gri30.yaml/species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), + CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, + C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, AR, N2] + skip-undeclared-elements: true + kinetics: gas + reactions: + - gri30.yaml/reactions: declared-species + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 + X: {CH4: 0.095, O2: 0.21, AR: 0.79} +- name: Pt_surf + thermo: ideal-surface + elements: [Pt, H, O, C] + species: [PT(S), H(S), H2O(S), OH(S), CO(S), CO2(S), CH3(S), CH2(S)s, + CH(S), C(S), O(S)] + kinetics: surface + reactions: all + state: + T: 900.0 + coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5} + site-density: 2.7063e-09 + +species: +- name: PT(S) + composition: {Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: H(S) + composition: {H: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-1.3029877, 5.4173199e-03, 3.1277972e-07, -3.2328533e-09, 1.136282e-12, + -4227.7075, 5.8743238] + - [1.0696996, 1.543223e-03, -1.5500922e-07, -1.6573165e-10, 3.8359347e-14, + -5054.6128, -7.1555238] +- name: H2O(S) + composition: {O: 1, H: 2, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.7651553, 0.013315115, 1.0127695e-06, -7.1820083e-09, 2.2813776e-12, + -3.6398055e+04, 12.098145] + - [2.5803051, 4.9570827e-03, -4.6894056e-07, -5.2633137e-10, 1.1998322e-13, + -3.8302234e+04, -17.406322] +- name: OH(S) + composition: {O: 1, H: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.0340881, 9.3662683e-03, 6.6275214e-07, -5.2074887e-09, 1.7088735e-12, + -2.5319949e+04, 8.9863186] + - [1.8249973, 3.2501565e-03, -3.1197541e-07, -3.4603206e-10, 7.9171472e-14, + -2.6685492e+04, -12.280891] +- name: CO(S) + composition: {C: 1, O: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [4.8907466, 6.8134235e-05, 1.9768814e-07, 1.2388669e-09, -9.0339249e-13, + -3.2297836e+04, -17.453161] + - [4.7083778, 9.6037297e-04, -1.1805279e-07, -7.6883826e-11, 1.8232e-14, + -3.2311723e+04, -16.719593] +- name: CO2(S) + composition: {C: 1, O: 2, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.469, 6.2662e-03, 0.0, 0.0, 0.0, -5.04587e+04, -4.555] + - [0.469, 6.266e-03, 0.0, 0.0, 0.0, -5.04587e+04, -4.555] +- name: CH3(S) + composition: {C: 1, H: 3, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.2919217, 7.2675603e-03, 9.8179476e-07, -2.0471294e-09, 9.0832717e-14, + -2574.561, -1.1983037] + - [3.0016165, 5.4084505e-03, -4.0538058e-07, -5.3422466e-10, 1.1451887e-13, + -3275.2722, -10.965984] +- name: CH2(S)s + composition: {C: 1, H: 2, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-0.14876404, 5.1396289e-03, 1.1211075e-06, -8.2755452e-10, -4.4572345e-13, + 1.08787e+04, 5.7451882] + - [0.74076122, 4.8032533e-03, -3.2825633e-07, -4.7779786e-10, 1.0073452e-13, + 1.0443752e+04, 0.40842086] +- name: CH(S) + composition: {C: 1, H: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.84157485, 1.309538e-03, 2.8464575e-07, 6.3862904e-10, -4.2766658e-13, + 2.2332801e+04, 1.1452305] + - [-4.8242472e-03, 3.0446239e-03, -1.6066099e-07, -2.90417e-10, 5.7999924e-14, + 2.2595219e+04, 5.6677818] +- name: C(S) + composition: {C: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.58924019, 2.5012842e-03, -3.4229498e-07, -1.8994346e-09, 1.0190406e-12, + 1.0236923e+04, 2.1937017] + - [1.5792824, 3.6528701e-04, -5.0657672e-08, -3.4884855e-11, 8.8089699e-15, + 9953.5752, -3.0240495] +- name: O(S) + composition: {O: 1, Pt: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-0.94986904, 7.4042305e-03, -1.0451424e-06, -6.112042e-09, 3.3787992e-12, + -1.3209912e+04, 3.6137905] + - [1.945418, 9.1761647e-04, -1.1226719e-07, -9.9099624e-11, 2.4307699e-14, + -1.4005187e+04, -11.531663] + +reactions: +- equation: H2 + 2 PT(S) => 2 H(S) # Reaction 1 + rate-constant: {A: 4.4579e+10, b: 0.5, Ea: 0} + orders: {PT(S): 1} +- equation: 2 H(S) => H2 + 2 PT(S) # Reaction 2 + rate-constant: {A: 3.7e+21, b: 0, Ea: 67400} + coverage-dependencies: + H(S): {a: 0.0, m: 0.0, E: -6000.0} +- equation: H + PT(S) => H(S) # Reaction 3 + sticking-coefficient: {A: 1.0, b: 0, Ea: 0} +- equation: O2 + 2 PT(S) => 2 O(S) # Reaction 4 + rate-constant: {A: 1.8e+21, b: -0.5, Ea: 0} + duplicate: true +- equation: O2 + 2 PT(S) => 2 O(S) # Reaction 5 + sticking-coefficient: {A: 0.023, b: 0, Ea: 0} + duplicate: true +- equation: 2 O(S) => O2 + 2 PT(S) # Reaction 6 + rate-constant: {A: 3.7e+21, b: 0, Ea: 213200} + coverage-dependencies: + O(S): {a: 0.0, m: 0.0, E: -6.0e+04} +- equation: O + PT(S) => O(S) # Reaction 7 + sticking-coefficient: {A: 1.0, b: 0, Ea: 0} +- equation: H2O + PT(S) => H2O(S) # Reaction 8 + sticking-coefficient: {A: 0.75, b: 0, Ea: 0} +- equation: H2O(S) => H2O + PT(S) # Reaction 9 + rate-constant: {A: 1.0e+13, b: 0, Ea: 40300} +- equation: OH + PT(S) => OH(S) # Reaction 10 + sticking-coefficient: {A: 1.0, b: 0, Ea: 0} +- equation: OH(S) => OH + PT(S) # Reaction 11 + rate-constant: {A: 1.0e+13, b: 0, Ea: 192800} +- equation: H(S) + O(S) <=> OH(S) + PT(S) # Reaction 12 + rate-constant: {A: 3.7e+21, b: 0, Ea: 11500} +- equation: H(S) + OH(S) <=> H2O(S) + PT(S) # Reaction 13 + rate-constant: {A: 3.7e+21, b: 0, Ea: 17400} +- equation: OH(S) + OH(S) <=> H2O(S) + O(S) # Reaction 14 + rate-constant: {A: 3.7e+21, b: 0, Ea: 48200} +- equation: CO + PT(S) => CO(S) # Reaction 15 + rate-constant: {A: 1.618e+20, b: 0.5, Ea: 0} + orders: {PT(S): 2} +- equation: CO(S) => CO + PT(S) # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0, Ea: 125500} +- equation: CO2(S) => CO2 + PT(S) # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0, Ea: 20500} +- equation: CO(S) + O(S) => CO2(S) + PT(S) # Reaction 18 + rate-constant: {A: 3.7e+21, b: 0, Ea: 105000} +- equation: CH4 + 2 PT(S) => CH3(S) + H(S) # Reaction 19 + rate-constant: {A: 4.6334e+20, b: 0.5, Ea: 0} + orders: {PT(S): 2.3} +- equation: CH3(S) + PT(S) => CH2(S)s + H(S) # Reaction 20 + rate-constant: {A: 3.7e+21, b: 0, Ea: 20000} +- equation: CH2(S)s + PT(S) => CH(S) + H(S) # Reaction 21 + rate-constant: {A: 3.7e+21, b: 0, Ea: 20000} +- equation: CH(S) + PT(S) => C(S) + H(S) # Reaction 22 + rate-constant: {A: 3.7e+21, b: 0, Ea: 20000} +- equation: C(S) + O(S) => CO(S) + PT(S) # Reaction 23 + rate-constant: {A: 3.7e+21, b: 0, Ea: 62800} +- equation: CO(S) + PT(S) => C(S) + O(S) # Reaction 24 + rate-constant: {A: 1.0e+18, b: 0, Ea: 184000} diff --git a/data/silane.yaml b/data/silane.yaml new file mode 100644 index 0000000000..fee261c73d --- /dev/null +++ b/data/silane.yaml @@ -0,0 +1,239 @@ +generator: ck2yaml +input-files: [silane.inp] +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:04 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [Si, H, He] + species: [H2, H, HE, SIH4, SI, SIH, SIH2, SIH3, H3SISIH, SI2H6, H2SISIH2, + SI3H8, SI2, SI3] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: TPIS78 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: L7/88 +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489] + note: '120186' +- name: SIH4 + composition: {Si: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [1.4516404, 0.013987363, -4.2345639e-06, -2.3606142e-09, 1.3712089e-12, + 3113.4105, 12.321855] + - [0.7935938, 0.017671899, -1.1398009e-05, 3.5992604e-09, -4.5241571e-13, + 3198.2127, 15.242257] + note: '90784' +- name: SI + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1793537, -2.7646992e-03, 4.4784038e-06, -3.2833177e-09, 9.1213631e-13, + 5.3339032e+04, 2.7273204] + - [2.6506014, -3.5763852e-04, 2.9592293e-07, -7.2804829e-11, 5.7963329e-15, + 5.3437054e+04, 5.2204057] + note: J3/67 +- name: SIH + composition: {Si: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [3.83601, -2.702657e-03, 6.84907e-06, -5.424184e-09, 1.472131e-12, + 4.507593e+04, 0.9350778] + - [3.11043, 1.094946e-03, 2.898629e-08, -2.745104e-10, 7.051799e-14, + 4.516898e+04, 4.193487] + note: '121986' +- name: SIH2 + composition: {Si: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [3.475092, 2.139338e-03, 7.672306e-07, 5.217668e-10, -9.898824e-13, + 3.147397e+04, 4.436585] + - [4.14239, 2.150191e-03, -2.19073e-07, -2.073725e-10, 4.741018e-14, + 3.110484e+04, 0.2930745] + note: '42489' +- name: SIH3 + composition: {Si: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [2.946733, 6.466764e-03, 5.991653e-07, -2.218413e-09, 3.05267e-13, + 2.270173e+04, 7.347948] + - [5.015906, 3.73275e-03, -3.609053e-07, -3.729193e-10, 8.46849e-14, + 2.190233e+04, -4.291368] + note: '42489' +- name: H3SISIH + composition: {H: 4, Si: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1500.0, 4000.0] + data: + - [3.698707, 0.0187018, -1.430704e-05, 6.005836e-09, -1.116293e-12, + 3.590825e+04, 8.825191] + - [11.27202, 2.538145e-03, -2.998472e-07, -9.465367e-11, 1.855053e-14, + 3.297169e+04, -32.64598] + note: '111191' +- name: SI2H6 + composition: {Si: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [0.67347983, 0.040931531, -4.4841255e-05, 2.9952232e-08, -8.9010854e-12, + 7932.7875, 18.627403] + - [3.4074936, 0.027206479, -1.7713204e-05, 5.6391177e-09, -7.1378682e-13, + 7532.1842, 6.1321754] + note: '90784' +- name: H2SISIH2 + composition: {Si: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [5.133186, 0.01252855, -4.620421e-07, -6.606075e-09, 2.864345e-12, + 2.956915e+04, 0.7605133] + - [8.986817, 5.405047e-03, -5.214022e-07, -5.313742e-10, 1.188727e-13, + 2.832748e+04, -20.04478] + note: '42489' +- name: SI3H8 + composition: {Si: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [0.77196846, 0.06344274, -7.6726109e-05, 5.4543715e-08, -1.6611729e-11, + 1.2071263e+04, 21.532507] + - [6.0933341, 0.036580112, -2.3892361e-05, 7.6271932e-09, -9.6769384e-13, + 1.1297205e+04, -2.7475654] + note: '90784' +- name: SI2 + composition: {Si: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 2000.0] + data: + - [2.9671976, 6.3119558e-03, -1.097079e-05, 8.927868e-09, -2.7873689e-12, + 6.9870738e+04, 9.2789503] + - [4.1446779, 6.5234677e-04, -5.010852e-07, 1.8062843e-10, -2.5161111e-14, + 6.9694707e+04, 3.8627366] + note: '90784' +- name: SI3 + composition: {Si: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.5979129, 0.010715274, -1.6100422e-05, 1.0969207e-08, -2.7832875e-12, + 7.4766324e+04, 3.4421671] + - [7.421336, -1.1709948e-04, 8.9820775e-08, 7.1935964e-12, -2.5670837e-15, + 7.4146699e+04, -10.365274] + note: J3/67 + +reactions: +- equation: SIH4 + H <=> SIH3 + H2 # Reaction 1 + rate-constant: {A: 7.8e+14, b: 0.0, Ea: 2260.0} + note: Roth +- equation: SIH4 + M <=> SIH3 + H + M # Reaction 2 + type: three-body + rate-constant: {A: 3.91e+15, b: 0.0, Ea: 8.9356e+04} + note: 94TAK/MOM tst calc +- equation: SIH3 + H <=> SIH2 + H2 # Reaction 3 + rate-constant: {A: 7.8e+14, b: 0.0, Ea: 2260.0} + note: assume same as SIH4 +- equation: SI + SI + M <=> SI2 + M # Reaction 4 + type: three-body + rate-constant: {A: 2.47e+16, b: 0.0, Ea: 1178.0} + note: 90MAR/RAF +- equation: SIH4 + SIH2 <=> H3SISIH + H2 # Reaction 5 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 0.0} + note: R8 +- equation: SIH + H2 <=> SIH2 + H # Reaction 6 + rate-constant: {A: 4.8e+14, b: 0.0, Ea: 23.64} + note: R11 +- equation: SIH + SIH4 <=> H3SISIH + H # Reaction 7 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} + note: R12 +- equation: SI + H2 <=> SIH + H # Reaction 8 + rate-constant: {A: 1.5e+15, b: 0.0, Ea: 31.8} + note: R13 +- equation: SIH4 (+M) <=> SIH2 + H2 (+M) # Reaction 9 + type: falloff + low-P-rate-constant: {A: 5.214e+29, b: -3.545, Ea: 5.755e+04} + high-P-rate-constant: {A: 3.119e+09, b: 1.669, Ea: 5.471e+04} + Troe: {A: -0.4984, T3: 888.3, T1: 209.4, T2: 2760.0} + efficiencies: {SIH4: 4.0, SI2H6: 4.0} + note: R1 +- equation: H3SISIH (+M) <=> H2SISIH2 (+M) # Reaction 10 + type: falloff + low-P-rate-constant: {A: 1.099e+33, b: -5.765, Ea: 9152.0} + high-P-rate-constant: {A: 2.54e+13, b: -0.2239, Ea: 5381.0} + Troe: {A: -0.4202, T3: 214.5, T1: 103.0, T2: 136.3} + efficiencies: {SIH4: 4.0, SI2H6: 4.0} + note: |- + HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K + A6 +- equation: SI3H8 (+M) <=> SIH4 + H3SISIH (+M) # Reaction 11 + type: falloff + low-P-rate-constant: {A: 4.36e+76, b: -17.26, Ea: 5.9303e+04} + high-P-rate-constant: {A: 3.73e+12, b: 0.992, Ea: 5.085e+04} + Troe: {A: 0.4157, T3: 365.3, T1: 3102.0, T2: 9.724} + efficiencies: {SIH4: 4.0, SI2H6: 4.0} + note: RRKM fits 3/18/93 by MEC +- equation: SI3H8 (+M) <=> SIH2 + SI2H6 (+M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 1.73e+69, b: -15.07, Ea: 6.0491e+04} + high-P-rate-constant: {A: 6.97e+12, b: 0.9691, Ea: 5.2677e+04} + Troe: {A: -3.47e-05, T3: 442.0, T1: 2412.0, T2: 128.3} + efficiencies: {SIH4: 4.0, SI2H6: 4.0} +- equation: SI2H6 (+M) <=> H2 + H3SISIH (+M) # Reaction 13 + type: falloff + low-P-rate-constant: {A: 1.945e+44, b: -7.772, Ea: 5.9023e+04} + high-P-rate-constant: {A: 9.086e+09, b: 1.834, Ea: 5.4197e+04} + Troe: {A: -0.1224, T3: 793.3, T1: 2400.0, T2: 11.39} + efficiencies: {SIH4: 4.0, SI2H6: 4.0} +- equation: SI2H6 (+M) <=> SIH4 + SIH2 (+M) # Reaction 14 + type: falloff + low-P-rate-constant: {A: 5.09e+53, b: -10.37, Ea: 5.6034e+04} + high-P-rate-constant: {A: 1.81e+10, b: 1.747, Ea: 5.0203e+04} + Troe: {A: 4.375e-05, T3: 438.5, T1: 2726.0, T2: 438.2} + efficiencies: {SIH4: 4.0, SI2H6: 4.0} + note: A3 diff --git a/data/silicon.yaml b/data/silicon.yaml new file mode 100644 index 0000000000..e5e6056ac3 --- /dev/null +++ b/data/silicon.yaml @@ -0,0 +1,28 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:14 -0500 +input-files: [silicon.cti] + +phases: +- name: silicon + thermo: fixed-stoichiometry + elements: [Si] + species: [Si(cr)] + state: + T: 1600.0 + P: 1.01325e+05 + +species: +- name: Si(cr) + composition: {Si: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 1690.0] + data: + - [-0.129176912, 0.0147203139, -2.7651016e-05, 2.41878251e-08, -7.93452912e-12, + -415.516417, -0.359570008] + - [1.75547382, 3.17285497e-03, -2.78236402e-06, 1.26458065e-09, -2.17128464e-13, + -628.657363, -8.55341177] + equation-of-state: + model: constant-volume + density: 1.0 g/cm^3 diff --git a/data/silicon_carbide.yaml b/data/silicon_carbide.yaml new file mode 100644 index 0000000000..1906517501 --- /dev/null +++ b/data/silicon_carbide.yaml @@ -0,0 +1,28 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:14 -0500 +input-files: [silicon_carbide.cti] + +phases: +- name: silicon_carbide + thermo: fixed-stoichiometry + elements: [Si, C] + species: [SiC(b)] + state: + T: 1600.0 + P: 1.01325e+05 + +species: +- name: SiC(b) + composition: {Si: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4000.0] + data: + - [-2.4715907, 0.030693783, -4.9263085e-05, 3.8626389e-08, -1.1761621e-11, + -9069.126, 8.8009214] + - [3.7974809, 3.1872886e-03, -1.4502334e-06, 3.1549744e-10, -2.6158991e-14, + -1.0291937e+04, -21.067791] + equation-of-state: + model: constant-volume + density: 1.0 g/cm^3 diff --git a/data/sofc.yaml b/data/sofc.yaml new file mode 100644 index 0000000000..a39c8d95fc --- /dev/null +++ b/data/sofc.yaml @@ -0,0 +1,182 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:15 -0500 +input-files: [sofc.cti] + +units: {length: cm, quantity: mol, activation-energy: kJ/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, O, N] + species: + - gri30.yaml/species: [H2, H2O, N2, O2] + transport: mixture-averaged + state: + T: 1073.15 + P: 1.01325e+05 + X: {H2: 0.95, H2O: 0.05} +- name: metal + thermo: electron-cloud + elements: [E] + species: [electron] + state: + T: 1073.15 + X: {electron: 1.0} + density: 9.0 kg/m^3 +- name: oxide_bulk + thermo: lattice + elements: [O, E] + species: [Ox, VO**] + state: + T: 1073.15 + P: 1.01325e+05 + X: {Ox: 0.95, VO**: 0.05} + site-density: 0.0176 mol/cm^3 +- name: metal_surface + thermo: ideal-surface + elements: [H, O] + species: [(m), H(m), O(m), OH(m), H2O(m)] + kinetics: surface + reactions: [metal_surface-reactions] + state: + T: 973.0 + coverages: {(m): 0.5, H(m): 0.5} + site-density: 2.6e-09 +- name: oxide_surface + thermo: ideal-surface + elements: [O, H, E] + species: [(ox), O''(ox), OH'(ox), H2O(ox)] + kinetics: surface + reactions: [oxide_surface-reactions] + state: + T: 1073.15 + coverages: {O''(ox): 2.0, (ox): 0.0} + site-density: 2.0e-09 +- name: tpb + thermo: edge + elements: [H, O] + species: [(tpb)] + kinetics: edge + reactions: [tpb-reactions] + state: + T: 1073.15 + coverages: {(tpb): 1.0} + site-density: 5.0e-17 + +species: +- name: electron + composition: {E: 1} + thermo: + model: constant-cp + h0: 0.0 kcal/mol +- name: VO** + composition: {} + thermo: + model: constant-cp + h0: 0.0 kJ/mol +- name: Ox + composition: {O: 1, E: 2} + thermo: + model: constant-cp + h0: -170.0 kJ/mol + s0: 50.0 J/K/mol +- name: (m) + composition: {} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K +- name: H(m) + composition: {H: 1} + thermo: + model: constant-cp + h0: -35.0 kJ/mol + s0: 37.0 J/mol/K +- name: O(m) + composition: {O: 1} + thermo: + model: constant-cp + h0: -220.0 kJ/mol + s0: 37.0 J/mol/K +- name: OH(m) + composition: {O: 1, H: 1} + thermo: + model: constant-cp + h0: -198.0 kJ/mol + s0: 102.0 J/mol/K +- name: H2O(m) + composition: {H: 2, O: 1} + thermo: + model: constant-cp + h0: -281.0 kJ/mol + s0: 123.0 J/mol/K +- name: O''(ox) + composition: {O: 1, E: 2} + thermo: + model: constant-cp + h0: -170.0 kJ/mol + s0: 50.0 J/K/mol +- name: OH'(ox) + composition: {O: 1, H: 1, E: 1} + thermo: + model: constant-cp + h0: -220.0 kJ/mol + s0: 87.0 J/mol/K +- name: (ox) + composition: {} + thermo: + model: constant-cp + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K +- name: H2O(ox) + composition: {H: 2, O: 1} + thermo: + model: constant-cp + h0: -265.0 kJ/mol + s0: 98.0 J/mol/K +- name: (tpb) + composition: {} + thermo: + model: constant-cp + +metal_surface-reactions: +- equation: H2 + (m) + (m) <=> H(m) + H(m) # Reaction 1 + sticking-coefficient: {A: 0.1, b: 0, Ea: 0} + id: metal-rxn1 +- equation: O2 + (m) + (m) <=> O(m) + O(m) # Reaction 2 + sticking-coefficient: {A: 0.1, b: 0, Ea: 0} + id: metal-rxn2 +- equation: H2O + (m) <=> H2O(m) # Reaction 3 + sticking-coefficient: {A: 1.0, b: 0, Ea: 0} + id: metal-rxn3 +- equation: H(m) + O(m) <=> OH(m) + (m) # Reaction 4 + id: metal-rxn4 + rate-constant: {A: 5.0e+22, b: 0, Ea: 100.0} +- equation: H(m) + OH(m) <=> H2O(m) + (m) # Reaction 5 + id: metal-rxn5 + rate-constant: {A: 5.0e+20, b: 0, Ea: 40.0} +- equation: OH(m) + OH(m) <=> H2O(m) + O(m) # Reaction 6 + id: metal-rxn6 + rate-constant: {A: 5.0e+21, b: 0, Ea: 100.0} + +oxide_surface-reactions: +- equation: (ox) + Ox <=> VO** + O''(ox) # Reaction 7 + id: oxide-vac + rate-constant: {A: 5.0e+08, b: 0.0, Ea: 0.0} +- equation: H2O(ox) <=> H2O + (ox) # Reaction 8 + id: oxide-water + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0 kJ/mol} +- equation: H2O(ox) + O''(ox) <=> OH'(ox) + OH'(ox) # Reaction 9 + id: oxide-oh + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0 kJ/mol} + +tpb-reactions: +- equation: H(m) + O''(ox) <=> (m) + electron + OH'(ox) # Reaction 10 + id: edge-f2 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 120.0} + beta: 0.5 +- equation: O(m) + (ox) + 2 electron <=> (m) + O''(ox) # Reaction 11 + id: edge-f3 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 120.0} + beta: 0.5 diff --git a/data/water.yaml b/data/water.yaml new file mode 100644 index 0000000000..3bc19593d7 --- /dev/null +++ b/data/water.yaml @@ -0,0 +1,44 @@ +generator: cti2yaml +cantera-version: 2.5.0a3 +date: Wed, 11 Dec 2019 16:59:15 -0500 +input-files: [water.cti] + +phases: +- name: ice + thermo: fixed-stoichiometry + elements: [H, O] + species: [H2O(S)] + state: + T: 300.0 + P: 1.01325e+05 +- name: liquid_water + thermo: fixed-stoichiometry + elements: [H, O] + species: [H2O(L)] + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: H2O(S) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 273.15] + data: + - [5.2967797, -0.0675749247, 5.16942109e-04, -1.4385336e-06, 1.52564794e-09, + -3.62266557e+04, -17.9220428] + equation-of-state: + model: constant-volume + density: 0.917 g/cm^3 +- name: H2O(L) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [273.15, 600.0] + data: + - [72.5575005, -0.662445402, 2.56198746e-03, -4.36591923e-06, 2.78178981e-09, + -4.18865499e+04, -288.280137] + equation-of-state: + model: constant-volume + density: 1.0 g/cm^3 From 768a4bbe06d2fda2884fc35ad820b790c36f942e Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Tue, 17 Dec 2019 15:07:50 -0500 Subject: [PATCH 03/11] [MATLAB] Allow None as a transport option --- interfaces/matlab/toolbox/@Solution/Solution.m | 7 ++++--- interfaces/matlab/toolbox/@Transport/Transport.m | 3 ++- interfaces/matlab/toolbox/GRI30.m | 8 +++++--- samples/matlab/tut4.m | 2 +- samples/matlab/tut5.m | 2 +- 5 files changed, 13 insertions(+), 9 deletions(-) diff --git a/interfaces/matlab/toolbox/@Solution/Solution.m b/interfaces/matlab/toolbox/@Solution/Solution.m index 29af2ae599..5b90988d45 100644 --- a/interfaces/matlab/toolbox/@Solution/Solution.m +++ b/interfaces/matlab/toolbox/@Solution/Solution.m @@ -18,7 +18,7 @@ % Transport model is included in ``input.xml``, it will be included % in the Solution instance with the default transport modeling as set % in the input file. To specify the transport modeling, set the input -% argument ``trans`` to one of ``'default'``, ``'Mix'``, or ``'Multi'``. +% argument ``trans`` to one of ``'default'``, ``'None'``, ``'Mix'``, or ``'Multi'``. % In this case, the phase name must be specified as well. Alternatively, % change the ``transport`` node in the CTML file, or ``transport`` % property inthe CTI file before loading the phase. The transport @@ -39,7 +39,7 @@ % Optional unless ``trans`` is specified. ID of the phase to % import as specified in the CTML or CTI file. % :param trans: -% String, transport modeling. Possible values are ``'default'``, +% String, transport modeling. Possible values are ``'default'``, ``'None'``, % ``'Mix'``, or ``'Multi'``. If not specified, ``'default'`` is used. % :return: % Instance of class :mat:func:`Solution` @@ -52,7 +52,8 @@ s.kin = k; s.th = t; if nargin == 3 - if strcmp(trans, 'default') || strcmp(trans, 'Mix') || strcmp(trans, 'Multi') + if (strcmp(trans, 'default') || strcmp(trans, 'None')... + || strcmp(trans, 'Mix') || strcmp(trans, 'Multi')) tr = Transport(t, trans, 0); else error('Unknown transport modeling specified.') diff --git a/interfaces/matlab/toolbox/@Transport/Transport.m b/interfaces/matlab/toolbox/@Transport/Transport.m index ab92bcc895..f824d3938d 100644 --- a/interfaces/matlab/toolbox/@Transport/Transport.m +++ b/interfaces/matlab/toolbox/@Transport/Transport.m @@ -12,7 +12,8 @@ % Instance of class :mat:func:`ThermoPhase` % :param model: % String indicating the transport model to use. Possible values -% are ``'default'``, ``'Mix'``, and ``'Multi'``. Optional. +% are ``'default'``, ``'None'``, ``'Mix'``, and ``'Multi'``. +% Optional. % :param loglevel: % Level of diagnostic logging. Default if not specified is 4. % :return: diff --git a/interfaces/matlab/toolbox/GRI30.m b/interfaces/matlab/toolbox/GRI30.m index 80c17740ac..6b672d114c 100644 --- a/interfaces/matlab/toolbox/GRI30.m +++ b/interfaces/matlab/toolbox/GRI30.m @@ -24,7 +24,7 @@ % g3 = GRI30('Multi') % miulticomponent transport properties % % :param tr: -% Transport modeling, ``'Mix'`` or ``'Multi'`` +% Transport modeling, ``'None'``, ``'Mix'``, or ``'Multi'`` % :return: % Instance of class :mat:func:`Solution` % @@ -32,12 +32,14 @@ if nargin == 0 s = Solution('gri30.xml', 'gri30'); elseif nargin == 1 - if strcmp(tr, 'Mix') + if strcmp(tr, 'None') + s = Solution('gri30.xml', 'gri30'); + elseif strcmp(tr, 'Mix') s = Solution('gri30.xml', 'gri30_mix'); elseif strcmp(tr, 'Multi') s = Solution('gri30.xml', 'gri30_multi'); else - error('Unknown transport specified. "Mix" or "Multi" are supported.') + error('Unknown transport specified. "None", "Mix", or "Multi" are supported.') end else error('Wrong number of arguments.'); diff --git a/samples/matlab/tut4.m b/samples/matlab/tut4.m index 48e922e312..bdd3cc8158 100644 --- a/samples/matlab/tut4.m +++ b/samples/matlab/tut4.m @@ -10,7 +10,7 @@ % To set a gas mixture to a state of chemical equilibrium, use the % 'equilibrate' method. % -g = GRI30; +g = GRI30('None'); set(g,'T',1200.0,'P',oneatm,'X','CH4:0.95,O2:2,N2:7.52') equilibrate(g,'TP') diff --git a/samples/matlab/tut5.m b/samples/matlab/tut5.m index 4c0239b922..92eceb3cb3 100644 --- a/samples/matlab/tut5.m +++ b/samples/matlab/tut5.m @@ -10,7 +10,7 @@ % help tut5 -g = GRI30; +g = GRI30('None'); set(g,'T',1500,'P',oneatm,'X',ones(nSpecies(g),1)); % Methods are provided that compute many quantities of interest for From 67f97b40f76a17a6a7659605d2af35fcea8200ad Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Tue, 17 Dec 2019 15:35:28 -0500 Subject: [PATCH 04/11] [MATLAB/Examples] Remove transport1.m example It is a near duplicate of prandtl1.m --- samples/matlab/transport1.m | 43 ------------------------------------- 1 file changed, 43 deletions(-) delete mode 100644 samples/matlab/transport1.m diff --git a/samples/matlab/transport1.m b/samples/matlab/transport1.m deleted file mode 100644 index ce5e53ad98..0000000000 --- a/samples/matlab/transport1.m +++ /dev/null @@ -1,43 +0,0 @@ -function transport1(g) -% TRANSPORT1 mixture-averaged transport properties -% -help transport1 - -if nargin == 1 - gas = g; -else - gas = GRI30('Mix'); -end - -% set the state -%set(gas,'T',2300.0,'P',oneatm,'X','AR:1'); - -% = zeros(31,31); -pr = zeros(31,31); - -t = []; -xo2 = []; -io2 = speciesIndex(gas,'O2'); -ih2 = speciesIndex(gas,'H2'); - -atm = oneatm; -for i = 1:31 - t(i) = 300.0 + 100.0*i; - for j = 1:31 - xo2(j) = (j-1)/30.0; - x = zeros(nSpecies(gas),1); - x(io2) = xo2(j); - x(ih2) = 1.0 - xo2(j); - set(gas,'T',t(i),'P',oneatm,'X',x); - equilibrate(gas,'TP'); - pr(i,j) = viscosity(gas)*cp_mass(gas)/thermalConductivity(gas); - end -end - -% plot results - -figure(1); -surf(xo2,t,pr); -xlabel('Elemental oxygen mole fraction'); -ylabel('Temperature (K)'); -zlabel('Prandtl Number'); From d26039d80a82e5e1fbedb7b719a30b8e90d37c2e Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Sun, 29 Dec 2019 18:30:17 -0500 Subject: [PATCH 05/11] [YAML] Switch interfaces and examples to use YAML files --- .../examples/kinetics/extract_submechanism.py | 6 +- .../examples/kinetics/mechanism_reduction.py | 2 +- .../examples/kinetics/reaction_path.py | 2 +- .../cantera/examples/multiphase/adiabatic.py | 4 +- .../examples/multiphase/plasma_equilibrium.py | 4 +- .../examples/onedim/adiabatic_flame.py | 4 +- .../cantera/examples/onedim/burner_flame.py | 2 +- .../examples/onedim/burner_ion_flame.py | 2 +- .../examples/onedim/diffusion_flame.py | 2 +- .../examples/onedim/diffusion_flame_batch.py | 2 +- .../onedim/diffusion_flame_extinction.py | 2 +- .../cantera/examples/onedim/flame_fixed_T.py | 2 +- .../examples/onedim/flamespeed_sensitivity.py | 4 +- .../examples/onedim/ion_burner_flame.py | 2 +- .../cantera/examples/onedim/ion_free_flame.py | 2 +- .../onedim/premixed_counterflow_flame.py | 2 +- .../onedim/premixed_counterflow_twin_flame.py | 2 +- .../examples/onedim/stagnation_flame.py | 2 +- .../examples/reactors/NonIdealShockTube.py | 4 +- .../cantera/examples/reactors/combustor.py | 5 +- .../cantera/examples/reactors/custom.py | 2 +- .../examples/reactors/fuel_injection.py | 2 +- .../cantera/examples/reactors/ic_engine.py | 2 +- .../cython/cantera/examples/reactors/mix1.py | 4 +- .../examples/reactors/periodic_cstr.py | 4 +- .../cython/cantera/examples/reactors/pfr.py | 2 +- .../cantera/examples/reactors/piston.py | 4 +- .../cantera/examples/reactors/reactor1.py | 2 +- .../cantera/examples/reactors/reactor2.py | 6 +- .../cantera/examples/reactors/sensitivity1.py | 2 +- .../cantera/examples/reactors/surf_pfr.py | 6 +- .../surface_chemistry/catalytic_combustion.py | 8 +- .../examples/surface_chemistry/diamond_cvd.py | 6 +- .../examples/surface_chemistry/sofc.py | 33 ++++---- .../cantera/examples/thermo/isentropic.py | 2 +- .../cython/cantera/examples/thermo/mixing.py | 2 +- .../cantera/examples/thermo/sound_speed.py | 2 +- .../cantera/examples/transport/dusty_gas.py | 2 +- .../transport/multiprocessing_viscosity.py | 8 +- interfaces/cython/cantera/liquidvapor.py | 16 ++-- .../matlab/toolbox/@Solution/Solution.m | 12 +-- interfaces/matlab/toolbox/Air.m | 6 +- interfaces/matlab/toolbox/CarbonDioxide.m | 2 +- interfaces/matlab/toolbox/GRI30.m | 17 ++-- interfaces/matlab/toolbox/HFC134a.m | 2 +- interfaces/matlab/toolbox/Heptane.m | 2 +- interfaces/matlab/toolbox/Hydrogen.m | 2 +- interfaces/matlab/toolbox/IdealGasMix.m | 45 ++++++----- interfaces/matlab/toolbox/Methane.m | 2 +- interfaces/matlab/toolbox/Nitrogen.m | 2 +- interfaces/matlab/toolbox/Oxygen.m | 2 +- interfaces/matlab/toolbox/Water.m | 2 +- samples/cxx/LiC6_electrode/LiC6_electrode.cpp | 2 +- .../cxx/LiC6_electrode/LiC6_electrodebulk.xml | 80 ------------------- .../LiC6_electrode/LiC6_electrodebulk.yaml | 36 +++++++++ samples/cxx/combustor/combustor.cpp | 2 +- samples/f77/ctlib.f | 2 +- samples/f77/demo.f | 2 +- samples/f77/isentropic.f | 2 +- samples/f90/demo.f90 | 4 +- samples/matlab/catcomb.m | 8 +- samples/matlab/diffflame.m | 5 +- samples/matlab/equil.m | 3 +- samples/matlab/flame1.m | 4 +- samples/matlab/flame2.m | 9 +-- samples/matlab/ignite.m | 2 +- samples/matlab/ignite_hp.m | 2 +- samples/matlab/ignite_uv.m | 2 +- samples/matlab/isentropic.m | 2 +- samples/matlab/lithium_ion_battery.m | 14 ++-- samples/matlab/periodic_cstr.m | 4 +- samples/matlab/reactor1.m | 4 +- samples/matlab/reactor2.m | 2 +- samples/matlab/surfreactor.m | 6 +- samples/matlab/tut2.m | 56 ++++--------- 75 files changed, 229 insertions(+), 292 deletions(-) delete mode 100644 samples/cxx/LiC6_electrode/LiC6_electrodebulk.xml create mode 100644 samples/cxx/LiC6_electrode/LiC6_electrodebulk.yaml diff --git a/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py b/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py index 16b2a3e9a5..17d3818633 100644 --- a/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py +++ b/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py @@ -13,7 +13,7 @@ import numpy as np import matplotlib.pyplot as plt -all_species = ct.Species.listFromFile('gri30.xml') +all_species = ct.Species.listFromFile('gri30.yaml') species = [] # Filter species @@ -35,7 +35,7 @@ print('Species: {0}'.format(', '.join(S.name for S in species))) # Filter reactions, keeping only those that only involve the selected species -all_reactions = ct.Reaction.listFromFile('gri30.xml') +all_reactions = ct.Reaction.listFromFile('gri30.yaml') reactions = [] print('\nReactions:') @@ -50,7 +50,7 @@ print(R.equation) print('\n') -gas1 = ct.Solution('gri30.xml') +gas1 = ct.Solution('gri30.yaml') gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics', species=species, reactions=reactions) diff --git a/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py b/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py index 40a1167f87..dc1039eb36 100644 --- a/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py +++ b/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py @@ -17,7 +17,7 @@ import numpy as np import matplotlib.pyplot as plt -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') initial_state = 1200, 5 * ct.one_atm, 'CH4:0.35, O2:1.0, N2:3.76' # Run a simulation with the full mechanism diff --git a/interfaces/cython/cantera/examples/kinetics/reaction_path.py b/interfaces/cython/cantera/examples/kinetics/reaction_path.py index 14b44f04de..fdcd2f74cb 100644 --- a/interfaces/cython/cantera/examples/kinetics/reaction_path.py +++ b/interfaces/cython/cantera/examples/kinetics/reaction_path.py @@ -14,7 +14,7 @@ # these lines can be replaced by any commands that generate # an object of a class derived from class Kinetics in some state. -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') gas.TPX = 1300.0, ct.one_atm, 'CH4:0.4, O2:1, N2:3.76' r = ct.IdealGasReactor(gas) net = ct.ReactorNet([r]) diff --git a/interfaces/cython/cantera/examples/multiphase/adiabatic.py b/interfaces/cython/cantera/examples/multiphase/adiabatic.py index 76aa2664be..4c32f1b53a 100644 --- a/interfaces/cython/cantera/examples/multiphase/adiabatic.py +++ b/interfaces/cython/cantera/examples/multiphase/adiabatic.py @@ -16,8 +16,8 @@ P = 101325.0 # phases -gas = ct.Solution('gri30.xml') -carbon = ct.Solution('graphite.xml') +gas = ct.Solution('gri30.yaml') +carbon = ct.Solution('graphite.yaml') # the phases that will be included in the calculation, and their initial moles mix_phases = [(gas, 1.0), (carbon, 0.0)] diff --git a/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py b/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py index 89c521f7f9..f961b35307 100644 --- a/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py +++ b/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py @@ -8,9 +8,9 @@ # create objects representing the gas phase and the condensed phases. The gas # is a mixture of multiple species, and the condensed phases are all modeled -# as incompressible stoichiometric substances. See file KOH.cti for more +# as incompressible stoichiometric substances. See file KOH.yaml for more # information. -phases = ct.import_phases('KOH.cti', ['K_solid', 'K_liquid', 'KOH_a', 'KOH_b', +phases = ct.import_phases('KOH.yaml', ['K_solid', 'K_liquid', 'KOH_a', 'KOH_b', 'KOH_liquid', 'K2O2_solid', 'K2O_solid', 'KO2_solid', 'ice', 'liquid_water', 'KOH_plasma']) diff --git a/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py b/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py index c55ede7e22..062e4f91bd 100644 --- a/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py +++ b/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py @@ -13,9 +13,9 @@ width = 0.03 # m loglevel = 1 # amount of diagnostic output (0 to 8) -# IdealGasMix object used to compute mixture properties, set to the state of the +# Solution object used to compute mixture properties, set to the state of the # upstream fuel-air mixture -gas = ct.Solution('h2o2.xml') +gas = ct.Solution('h2o2.yaml') gas.TPX = Tin, p, reactants # Set up flame object diff --git a/interfaces/cython/cantera/examples/onedim/burner_flame.py b/interfaces/cython/cantera/examples/onedim/burner_flame.py index c027619d56..03d0ef06f1 100644 --- a/interfaces/cython/cantera/examples/onedim/burner_flame.py +++ b/interfaces/cython/cantera/examples/onedim/burner_flame.py @@ -12,7 +12,7 @@ width = 0.5 # m loglevel = 1 # amount of diagnostic output (0 to 5) -gas = ct.Solution('h2o2.xml') +gas = ct.Solution('h2o2.yaml') gas.TPX = tburner, p, reactants f = ct.BurnerFlame(gas, width=width) diff --git a/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py b/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py index c0204a7d12..4e73e59d7c 100644 --- a/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py +++ b/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py @@ -11,7 +11,7 @@ width = 0.5 # m loglevel = 1 # amount of diagnostic output (0 to 5) -gas = ct.Solution('gri30_ion.cti') +gas = ct.Solution('gri30_ion.yaml') gas.TPX = tburner, p, reactants mdot = 0.15 * gas.density diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame.py index e15a3a2dd8..c368d9c69b 100644 --- a/interfaces/cython/cantera/examples/onedim/diffusion_flame.py +++ b/interfaces/cython/cantera/examples/onedim/diffusion_flame.py @@ -22,7 +22,7 @@ # Create the gas object used to evaluate all thermodynamic, kinetic, and # transport properties. -gas = ct.Solution('gri30.xml', 'gri30_mix') +gas = ct.Solution('gri30.yaml') gas.TP = gas.T, p # Create an object representing the counterflow flame configuration, diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py index b333355865..ddb32dc42d 100644 --- a/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py +++ b/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py @@ -35,7 +35,7 @@ class FlameExtinguished(Exception): # Set up an initial hydrogen-oxygen counterflow flame at 1 bar and low strain # rate (maximum axial velocity gradient = 2414 1/s) -reaction_mechanism = 'h2o2.xml' +reaction_mechanism = 'h2o2.yaml' gas = ct.Solution(reaction_mechanism) width = 18e-3 # 18mm wide f = ct.CounterflowDiffusionFlame(gas, width=width) diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py index 56fdb08847..2855d1ee4d 100644 --- a/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py +++ b/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py @@ -26,7 +26,7 @@ # Set up an initial hydrogen-oxygen counterflow flame at 1 bar and low strain # rate (maximum axial velocity gradient = 2414 1/s) -reaction_mechanism = 'h2o2.xml' +reaction_mechanism = 'h2o2.yaml' gas = ct.Solution(reaction_mechanism) width = 18.e-3 # 18mm wide f = ct.CounterflowDiffusionFlame(gas, width=width) diff --git a/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py b/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py index 25157c2b5c..178dbd2ac6 100644 --- a/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py +++ b/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py @@ -25,7 +25,7 @@ # transport properties. It is created with two transport managers, to enable # switching from mixture-averaged to multicomponent transport on the last # solution. -gas = ct.Solution('gri30.xml', 'gri30_mix') +gas = ct.Solution('gri30.yaml') # set its state to that of the unburned gas at the burner gas.TPX = tburner, p, comp diff --git a/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py b/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py index 032b9d54c9..08fe151deb 100644 --- a/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py +++ b/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py @@ -14,8 +14,8 @@ width = 0.03 # m -# IdealGasMix object used to compute mixture properties -gas = ct.Solution('gri30.xml', 'gri30_mix') +# Solution object used to compute mixture properties +gas = ct.Solution('gri30.yaml') gas.TPX = Tin, p, reactants # Flame object diff --git a/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py b/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py index 279c6f5753..8e665b49f1 100644 --- a/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py +++ b/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py @@ -11,7 +11,7 @@ width = 0.5 # m loglevel = 1 # amount of diagnostic output (0 to 5) -gas = ct.Solution('gri30_ion.cti') +gas = ct.Solution('gri30_ion.yaml') gas.TPX = tburner, p, reactants mdot = 0.15 * gas.density diff --git a/interfaces/cython/cantera/examples/onedim/ion_free_flame.py b/interfaces/cython/cantera/examples/onedim/ion_free_flame.py index aaa278ed84..3ed51b516a 100644 --- a/interfaces/cython/cantera/examples/onedim/ion_free_flame.py +++ b/interfaces/cython/cantera/examples/onedim/ion_free_flame.py @@ -14,7 +14,7 @@ # IdealGasMix object used to compute mixture properties, set to the state of the # upstream fuel-air mixture -gas = ct.Solution('gri30_ion.xml') +gas = ct.Solution('gri30_ion.yaml') gas.TPX = Tin, p, reactants # Set up flame object diff --git a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py index dba335e3af..7dd1649c07 100644 --- a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py +++ b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py @@ -12,7 +12,7 @@ T_in = 373.0 # inlet temperature mdot_reactants = 0.12 # kg/m^2/s mdot_products = 0.06 # kg/m^2/s -rxnmech = 'h2o2.cti' # reaction mechanism file +rxnmech = 'h2o2.yaml' # reaction mechanism file comp = 'H2:1.6, O2:1, AR:7' # premixed gas composition width = 0.2 # m diff --git a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py index 74c700a834..787a5c2be6 100644 --- a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py +++ b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py @@ -74,7 +74,7 @@ def solveOpposedFlame(oppFlame, massFlux=0.12, loglevel=1, return np.max(oppFlame.T), K, strainRatePoint # Select the reaction mechanism -gas = ct.Solution('gri30.cti') +gas = ct.Solution('gri30.yaml') # Create a CH4/Air premixed mixture with equivalence ratio=0.75, and at room # temperature and pressure. diff --git a/interfaces/cython/cantera/examples/onedim/stagnation_flame.py b/interfaces/cython/cantera/examples/onedim/stagnation_flame.py index d2cf0c010a..d3380e8e07 100644 --- a/interfaces/cython/cantera/examples/onedim/stagnation_flame.py +++ b/interfaces/cython/cantera/examples/onedim/stagnation_flame.py @@ -28,7 +28,7 @@ # then that solution will be used for the next mdot mdot = [0.06, 0.07, 0.08, 0.09, 0.1, 0.11, 0.12] # kg/m^2/s -rxnmech = 'h2o2.cti' # reaction mechanism file +rxnmech = 'h2o2.yaml' # reaction mechanism file comp = 'H2:1.8, O2:1, AR:7' # premixed gas composition # The solution domain is chosen to be 20 cm diff --git a/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py b/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py index 06448b3697..dd9e897056 100644 --- a/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py +++ b/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py @@ -68,7 +68,7 @@ def ignitionDelay(states, species): # Real gas IDT calculation # Load the real gas mechanism: -real_gas = ct.Solution('nDodecane_Reitz.cti','nDodecane_RK') +real_gas = ct.Solution('nDodecane_Reitz.yaml', 'nDodecane_RK') # Set the state of the gas object: real_gas.TP = reactorTemperature, reactorPressure @@ -109,7 +109,7 @@ def ignitionDelay(states, species): # Ideal gas IDT calculation # Create the ideal gas object: -ideal_gas = ct.Solution('nDodecane_Reitz.cti','nDodecane_IG') +ideal_gas = ct.Solution('nDodecane_Reitz.yaml', 'nDodecane_IG') # Set the state of the gas object: ideal_gas.TP = reactorTemperature, reactorPressure diff --git a/interfaces/cython/cantera/examples/reactors/combustor.py b/interfaces/cython/cantera/examples/reactors/combustor.py index 6a84238719..0eaed3494a 100644 --- a/interfaces/cython/cantera/examples/reactors/combustor.py +++ b/interfaces/cython/cantera/examples/reactors/combustor.py @@ -15,8 +15,9 @@ import matplotlib.pyplot as plt import cantera as ct -# Use reaction mechanism GRI-Mech 3.0 -gas = ct.Solution('gri30.xml') +# Use reaction mechanism GRI-Mech 3.0. For 0-D simulations, +# no transport model is necessary. +gas = ct.Solution('gri30.yaml') # Create a Reservoir for the inlet, set to a methane/air mixture at a specified # equivalence ratio diff --git a/interfaces/cython/cantera/examples/reactors/custom.py b/interfaces/cython/cantera/examples/reactors/custom.py index 7c982f28ec..5fc0d95310 100644 --- a/interfaces/cython/cantera/examples/reactors/custom.py +++ b/interfaces/cython/cantera/examples/reactors/custom.py @@ -37,7 +37,7 @@ def __call__(self, t, y): return np.hstack((dTdt, dYdt)) -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') # Initial condition P = ct.one_atm diff --git a/interfaces/cython/cantera/examples/reactors/fuel_injection.py b/interfaces/cython/cantera/examples/reactors/fuel_injection.py index 5f296b5fdd..e11f4eb19b 100644 --- a/interfaces/cython/cantera/examples/reactors/fuel_injection.py +++ b/interfaces/cython/cantera/examples/reactors/fuel_injection.py @@ -12,7 +12,7 @@ import cantera as ct # Use a reduced n-dodecane mechanism with PAH formation pathways -gas = ct.Solution('nDodecane_Reitz.cti', 'nDodecane_IG') +gas = ct.Solution('nDodecane_Reitz.yaml', 'nDodecane_IG') # Create a Reservoir for the fuel inlet, set to pure dodecane gas.TPX = 300, 20*ct.one_atm, 'c12h26:1.0' diff --git a/interfaces/cython/cantera/examples/reactors/ic_engine.py b/interfaces/cython/cantera/examples/reactors/ic_engine.py index 2840cdd35a..c3ef960d08 100644 --- a/interfaces/cython/cantera/examples/reactors/ic_engine.py +++ b/interfaces/cython/cantera/examples/reactors/ic_engine.py @@ -20,7 +20,7 @@ ######################################################################### # reaction mechanism, kinetics type and compositions -reaction_mechanism = 'nDodecane_Reitz.xml' +reaction_mechanism = 'nDodecane_Reitz.yaml' phase_name = 'nDodecane_IG' comp_air = 'o2:1, n2:3.76' comp_fuel = 'c12h26:1' diff --git a/interfaces/cython/cantera/examples/reactors/mix1.py b/interfaces/cython/cantera/examples/reactors/mix1.py index 0d91df4225..c086ecc9ed 100644 --- a/interfaces/cython/cantera/examples/reactors/mix1.py +++ b/interfaces/cython/cantera/examples/reactors/mix1.py @@ -19,7 +19,7 @@ import cantera as ct # Use air for stream a. -gas_a = ct.Solution('air.xml') +gas_a = ct.Solution('air.yaml') gas_a.TPX = 300.0, ct.one_atm, 'O2:0.21, N2:0.78, AR:0.01' rho_a = gas_a.density @@ -27,7 +27,7 @@ # Use GRI-Mech 3.0 for stream b (methane) and for the mixer. If it is desired # to have a pure mixer, with no chemistry, use instead a reaction mechanism # for gas_b that has no reactions. -gas_b = ct.Solution('gri30.xml') +gas_b = ct.Solution('gri30.yaml') gas_b.TPX = 300.0, ct.one_atm, 'CH4:1' rho_b = gas_b.density diff --git a/interfaces/cython/cantera/examples/reactors/periodic_cstr.py b/interfaces/cython/cantera/examples/reactors/periodic_cstr.py index 3ed3949c08..d6578278f5 100644 --- a/interfaces/cython/cantera/examples/reactors/periodic_cstr.py +++ b/interfaces/cython/cantera/examples/reactors/periodic_cstr.py @@ -11,7 +11,7 @@ as soon as a significant amount of water is produced the reaction stops. After enough time has passed that the water is exhausted from the reactor, the mixture explodes again and the process repeats. This explanation can be verified by -decreasing the rate for reaction 7 in file 'h2o2.cti' and re-running the +decreasing the rate for reaction 7 in file h2o2.yaml and re-running the example. Acknowledgments: The idea for this example and an estimate of the conditions @@ -22,7 +22,7 @@ import numpy as np # create the gas mixture -gas = ct.Solution('h2o2.cti') +gas = ct.Solution('h2o2.yaml') # pressure = 60 Torr, T = 770 K p = 60.0*133.3 diff --git a/interfaces/cython/cantera/examples/reactors/pfr.py b/interfaces/cython/cantera/examples/reactors/pfr.py index 982da873a7..cd50058844 100644 --- a/interfaces/cython/cantera/examples/reactors/pfr.py +++ b/interfaces/cython/cantera/examples/reactors/pfr.py @@ -20,7 +20,7 @@ area = 1.e-4 # cross-sectional area [m**2] # input file containing the reaction mechanism -reaction_mechanism = 'h2o2.xml' +reaction_mechanism = 'h2o2.yaml' # Resolution: The PFR will be simulated by 'n_steps' time steps or by a chain # of 'n_steps' stirred reactors. diff --git a/interfaces/cython/cantera/examples/reactors/piston.py b/interfaces/cython/cantera/examples/reactors/piston.py index 3afda49da5..01fc6cf5f2 100644 --- a/interfaces/cython/cantera/examples/reactors/piston.py +++ b/interfaces/cython/cantera/examples/reactors/piston.py @@ -27,10 +27,10 @@ 'V1 [m^3]', 'V2 [m^3]', 'V1+V2 [m^3]','X(CO)')) -gas1 = ct.Solution('h2o2.cti') +gas1 = ct.Solution('h2o2.yaml') gas1.TPX = 900.0, ct.one_atm, 'H2:2, O2:1, AR:20' -gas2 = ct.Solution('gri30.xml') +gas2 = ct.Solution('gri30.yaml') gas2.TPX = 900.0, ct.one_atm, 'CO:2, H2O:0.01, O2:5' r1 = ct.IdealGasReactor(gas1) diff --git a/interfaces/cython/cantera/examples/reactors/reactor1.py b/interfaces/cython/cantera/examples/reactors/reactor1.py index 5dd62b4403..765a1878af 100644 --- a/interfaces/cython/cantera/examples/reactors/reactor1.py +++ b/interfaces/cython/cantera/examples/reactors/reactor1.py @@ -9,7 +9,7 @@ import cantera as ct -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') gas.TPX = 1001.0, ct.one_atm, 'H2:2,O2:1,N2:4' r = ct.IdealGasConstPressureReactor(gas) diff --git a/interfaces/cython/cantera/examples/reactors/reactor2.py b/interfaces/cython/cantera/examples/reactors/reactor2.py index 7832d888e5..9d599dd811 100644 --- a/interfaces/cython/cantera/examples/reactors/reactor2.py +++ b/interfaces/cython/cantera/examples/reactors/reactor2.py @@ -28,17 +28,17 @@ #----------------------------------------------------------------------- # create an argon gas object and set its state -ar = ct.Solution('argon.xml') +ar = ct.Solution('argon.yaml') ar.TP = 1000.0, 20.0 * ct.one_atm # create a reactor to represent the side of the cylinder filled with argon r1 = ct.IdealGasReactor(ar) # create a reservoir for the environment, and fill it with air. -env = ct.Reservoir(ct.Solution('air.xml')) +env = ct.Reservoir(ct.Solution('air.yaml')) # use GRI-Mech 3.0 for the methane/air mixture, and set its initial state -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') gas.TP = 500.0, 0.2 * ct.one_atm gas.set_equivalence_ratio(1.1, 'CH4:1.0', 'O2:2, N2:7.52') diff --git a/interfaces/cython/cantera/examples/reactors/sensitivity1.py b/interfaces/cython/cantera/examples/reactors/sensitivity1.py index 20d9c05cdc..3477cfc68a 100644 --- a/interfaces/cython/cantera/examples/reactors/sensitivity1.py +++ b/interfaces/cython/cantera/examples/reactors/sensitivity1.py @@ -7,7 +7,7 @@ import cantera as ct -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') temp = 1500.0 pres = ct.one_atm diff --git a/interfaces/cython/cantera/examples/reactors/surf_pfr.py b/interfaces/cython/cantera/examples/reactors/surf_pfr.py index 4e7252f47f..85ca5b6601 100644 --- a/interfaces/cython/cantera/examples/reactors/surf_pfr.py +++ b/interfaces/cython/cantera/examples/reactors/surf_pfr.py @@ -24,7 +24,7 @@ porosity = 0.3 # Catalyst bed porosity # input file containing the surface reaction mechanism -cti_file = 'methane_pox_on_pt.cti' +yaml_file = 'methane_pox_on_pt.yaml' output_filename = 'surf_pfr_output.csv' @@ -37,11 +37,11 @@ t = tc + 273.15 # convert to Kelvin # import the gas model and set the initial conditions -gas = ct.Solution(cti_file, 'gas') +gas = ct.Solution(yaml_file, 'gas') gas.TPX = t, ct.one_atm, 'CH4:1, O2:1.5, AR:0.1' # import the surface model -surf = ct.Interface(cti_file,'Pt_surf', [gas]) +surf = ct.Interface(yaml_file, 'Pt_surf', [gas]) surf.TP = t, ct.one_atm rlen = length/(NReactors-1) diff --git a/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py b/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py index 45c88bee79..b53e55996d 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py @@ -39,19 +39,19 @@ # # This object will be used to evaluate all thermodynamic, kinetic, and # transport properties. The gas phase will be taken from the definition of -# phase 'gas' in input file 'ptcombust.cti,' which is a stripped-down version +# phase 'gas' in input file 'ptcombust.yaml,' which is a stripped-down version # of GRI-Mech 3.0. -gas = ct.Solution('ptcombust.cti', 'gas') +gas = ct.Solution('ptcombust.yaml', 'gas', transport_model=transport) gas.TPX = tinlet, p, comp1 ################ create the interface object ################## # # This object will be used to evaluate all surface chemical production rates. # It will be created from the interface definition 'Pt_surf' in input file -# 'ptcombust.cti,' which implements the reaction mechanism of Deutschmann et +# 'ptcombust.yaml,' which implements the reaction mechanism of Deutschmann et # al., 1995 for catalytic combustion on platinum. # -surf_phase = ct.Interface('ptcombust.cti', 'Pt_surf', [gas]) +surf_phase = ct.Interface('ptcombust.yaml', 'Pt_surf', [gas]) surf_phase.TP = tsurf, p # integrate the coverage equations in time for 1 s, holding the gas diff --git a/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py b/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py index 41ddf83b4a..5cb1954e5d 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py @@ -3,7 +3,7 @@ This example computes the growth rate of a diamond film according to a simplified version of a particular published growth mechanism (see file -diamond.cti for details). Only the surface coverage equations are solved here; +diamond.yaml for details). Only the surface coverage equations are solved here; the gas composition is fixed. (For an example of coupled gas- phase and surface, see catalytic_combustion.py.) Atomic hydrogen plays an important role in diamond CVD, and this example computes the growth rate and surface @@ -17,10 +17,10 @@ print('\n****** CVD Diamond Example ******\n') # import the models for the gas and bulk diamond -g, dbulk = ct.import_phases('diamond.cti', ['gas', 'diamond']) +g, dbulk = ct.import_phases('diamond.yaml', ['gas', 'diamond']) # import the model for the diamond (100) surface -d = ct.Interface('diamond.cti', 'diamond_100', [g, dbulk]) +d = ct.Interface('diamond.yaml', 'diamond_100', [g, dbulk]) mw = dbulk.molecular_weights[0] diff --git a/interfaces/cython/cantera/examples/surface_chemistry/sofc.py b/interfaces/cython/cantera/examples/surface_chemistry/sofc.py index 9c08a929d3..c52830f5cc 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/sofc.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/sofc.py @@ -8,13 +8,13 @@ OCV (it does not need to be separately specified), as well as polarization curves. -NOTE: The parameters here, and in the input file sofc.cti, are not to be +NOTE: The parameters here, and in the input file sofc.yaml, are not to be relied upon for a real SOFC simulation! They are meant to illustrate only how to do such a calculation in Cantera. While some of the parameters may be close to real values, others are simply set arbitrarily to give reasonable-looking results. -It is recommended that you read input file sofc.cti before reading or running +It is recommended that you read input file sofc.yaml before reading or running this script! """ @@ -89,15 +89,16 @@ def NewtonSolver(f, xstart, C=0.0): ##################################################################### # import the anode-side bulk phases -gas_a, anode_bulk, oxide_a = ct.import_phases('sofc.cti', - ['gas', 'metal', 'oxide_bulk',]) +gas_a, anode_bulk, oxide_a = ct.import_phases( + 'sofc.yaml', ['gas', 'metal', 'oxide_bulk'], +) # import the surfaces on the anode side -anode_surf = ct.Interface('sofc.cti', 'metal_surface', [gas_a]) -oxide_surf_a = ct.Interface('sofc.cti', 'oxide_surface', [gas_a, oxide_a]) +anode_surf = ct.Interface('sofc.yaml', 'metal_surface', [gas_a]) +oxide_surf_a = ct.Interface('sofc.yaml', 'oxide_surface', [gas_a, oxide_a]) # import the anode-side triple phase boundary -tpb_a = ct.Interface('sofc.cti', 'tpb', [anode_bulk, anode_surf, oxide_surf_a]) +tpb_a = ct.Interface('sofc.yaml', 'tpb', [anode_bulk, anode_surf, oxide_surf_a]) anode_surf.name = 'anode surface' oxide_surf_a.name = 'anode-side oxide surface' @@ -118,7 +119,7 @@ def anode_curr(E): # get the species net production rates due to the anode-side TPB reaction # mechanism. The production rate array has the values for the neighbor - # species in the order listed in the .cti file, followed by the tpb phase. + # species in the order listed in the .yaml file, followed by the tpb phase. # Since the first neighbor phase is the bulk metal, species 0 is the # electron. w = tpb_a.net_production_rates @@ -138,16 +139,18 @@ def anode_curr(E): # models would be used for the cathode, with a different reaction mechanism. # import the cathode-side bulk phases -gas_c, cathode_bulk, oxide_c = ct.import_phases('sofc.cti', - ['gas', 'metal', 'oxide_bulk']) +gas_c, cathode_bulk, oxide_c = ct.import_phases( + 'sofc.yaml', ['gas', 'metal', 'oxide_bulk'] +) # import the surfaces on the cathode side -cathode_surf = ct.Interface('sofc.cti', 'metal_surface', [gas_c]) -oxide_surf_c = ct.Interface('sofc.cti', 'oxide_surface', [gas_c, oxide_c]) +cathode_surf = ct.Interface('sofc.yaml', 'metal_surface', [gas_c]) +oxide_surf_c = ct.Interface('sofc.yaml', 'oxide_surface', [gas_c, oxide_c]) # import the cathode-side triple phase boundary -tpb_c = ct.Interface('sofc.cti', 'tpb', [cathode_bulk, cathode_surf, - oxide_surf_c]) +tpb_c = ct.Interface( + 'sofc.yaml', 'tpb', [cathode_bulk, cathode_surf, oxide_surf_c] +) cathode_surf.name = 'cathode surface' oxide_surf_c.name = 'cathode-side oxide surface' @@ -164,7 +167,7 @@ def cathode_curr(E): # get the species net production rates due to the cathode-side TPB # reaction mechanism. The production rate array has the values for the - # neighbor species in the order listed in the .cti file, followed by the + # neighbor species in the order listed in the .yaml file, followed by the # tpb phase. Since the first neighbor phase is the bulk metal, species 0 # is the electron. w = tpb_c.net_production_rates diff --git a/interfaces/cython/cantera/examples/thermo/isentropic.py b/interfaces/cython/cantera/examples/thermo/isentropic.py index 2381656e5d..b9fdf1e547 100644 --- a/interfaces/cython/cantera/examples/thermo/isentropic.py +++ b/interfaces/cython/cantera/examples/thermo/isentropic.py @@ -24,7 +24,7 @@ def isentropic(gas=None): K, P0 = 10 atm. """ if gas is None: - gas = ct.Solution('gri30.xml') + gas = ct.Solution('gri30.yaml') gas.TPX = 1200.0, 10.0*ct.one_atm, 'H2:1,N2:0.1' # get the stagnation state parameters diff --git a/interfaces/cython/cantera/examples/thermo/mixing.py b/interfaces/cython/cantera/examples/thermo/mixing.py index b3394b20b4..152b8c9582 100644 --- a/interfaces/cython/cantera/examples/thermo/mixing.py +++ b/interfaces/cython/cantera/examples/thermo/mixing.py @@ -10,7 +10,7 @@ import cantera as ct -gas = ct.Solution('gri30.xml') +gas = ct.Solution('gri30.yaml') # Stream A (air) A = ct.Quantity(gas, constant='HP') diff --git a/interfaces/cython/cantera/examples/thermo/sound_speed.py b/interfaces/cython/cantera/examples/thermo/sound_speed.py index a6f1d31206..d571955e07 100644 --- a/interfaces/cython/cantera/examples/thermo/sound_speed.py +++ b/interfaces/cython/cantera/examples/thermo/sound_speed.py @@ -48,7 +48,7 @@ def equilSoundSpeeds(gas, rtol=1.0e-6, maxiter=5000): # test program if __name__ == "__main__": - gas = ct.Solution('gri30.xml') + gas = ct.Solution('gri30.yaml') gas.X = 'CH4:1.00, O2:2.0, N2:7.52' for n in range(27): T = 300.0 + 100.0 * n diff --git a/interfaces/cython/cantera/examples/transport/dusty_gas.py b/interfaces/cython/cantera/examples/transport/dusty_gas.py index af4f1b43af..a3ec5f6e75 100644 --- a/interfaces/cython/cantera/examples/transport/dusty_gas.py +++ b/interfaces/cython/cantera/examples/transport/dusty_gas.py @@ -11,7 +11,7 @@ # create a gas-phase object to represent the gas in the pores, with a # dusty gas transport manager -g = ct.DustyGas('h2o2.cti') +g = ct.DustyGas('h2o2.yaml') # set the gas state g.TPX = 500.0, ct.one_atm, "OH:1, H:2, O2:3, O:1.0E-8, H2:1.0E-8, H2O:1.0E-8, H2O2:1.0E-8, HO2:1.0E-8, AR:1.0E-8" diff --git a/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py b/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py index 4358d341d5..d679750fc3 100644 --- a/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py +++ b/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py @@ -79,12 +79,12 @@ def serial(mech, predicate, nTemps): # significant speedup can be obtained using the multiprocessing module. print('Thermal conductivity') t1 = time() - parallel('gri30.xml', get_thermal_conductivity, nProcs, nPoints) + parallel('gri30.yaml', get_thermal_conductivity, nProcs, nPoints) t2 = time() print('Parallel: {0:.3f} seconds'.format(t2-t1)) t1 = time() - serial('gri30.xml', get_thermal_conductivity, nPoints) + serial('gri30.yaml', get_thermal_conductivity, nPoints) t2 = time() print('Serial: {0:.3f} seconds'.format(t2-t1)) @@ -92,11 +92,11 @@ def serial(mech, predicate, nTemps): # small, there may be no advantage to using multiprocessing. print('\nViscosity') t1 = time() - parallel('gri30.xml', get_viscosity, nProcs, nPoints) + parallel('gri30.yaml', get_viscosity, nProcs, nPoints) t2 = time() print('Parallel: {0:.3f} seconds'.format(t2-t1)) t1 = time() - serial('gri30.xml', get_viscosity, nPoints) + serial('gri30.yaml', get_viscosity, nPoints) t2 = time() print('Serial: {0:.3f} seconds'.format(t2-t1)) diff --git a/interfaces/cython/cantera/liquidvapor.py b/interfaces/cython/cantera/liquidvapor.py index 453286ca7a..2d8d57ee21 100644 --- a/interfaces/cython/cantera/liquidvapor.py +++ b/interfaces/cython/cantera/liquidvapor.py @@ -13,32 +13,32 @@ class WaterWithTransport(PureFluid, _cantera.Transport): __slots__ = () - return WaterWithTransport('liquidvapor.xml', 'water', transport_model='Water') + return WaterWithTransport('liquidvapor.yaml', 'water', transport_model='Water') def Nitrogen(): """Create a `PureFluid` object using the equation of state for nitrogen.""" - return PureFluid('liquidvapor.xml','nitrogen') + return PureFluid('liquidvapor.yaml','nitrogen') def Methane(): """Create a `PureFluid` object using the equation of state for methane.""" - return PureFluid('liquidvapor.xml','methane') + return PureFluid('liquidvapor.yaml','methane') def Hydrogen(): """Create a `PureFluid` object using the equation of state for hydrogen.""" - return PureFluid('liquidvapor.xml','hydrogen') + return PureFluid('liquidvapor.yaml','hydrogen') def Oxygen(): """Create a `PureFluid` object using the equation of state for oxygen.""" - return PureFluid('liquidvapor.xml','oxygen') + return PureFluid('liquidvapor.yaml','oxygen') def Hfc134a(): """Create a `PureFluid` object using the equation of state for HFC-134a.""" - return PureFluid('liquidvapor.xml','hfc134a') + return PureFluid('liquidvapor.yaml','hfc134a') def CarbonDioxide(): """Create a `PureFluid` object using the equation of state for carbon dioxide.""" - return PureFluid('liquidvapor.xml','carbondioxide') + return PureFluid('liquidvapor.yaml','carbondioxide') def Heptane(): """Create a `PureFluid` object using the equation of state for heptane.""" - return PureFluid('liquidvapor.xml','heptane') + return PureFluid('liquidvapor.yaml','heptane') diff --git a/interfaces/matlab/toolbox/@Solution/Solution.m b/interfaces/matlab/toolbox/@Solution/Solution.m index 5b90988d45..a62e3d11aa 100644 --- a/interfaces/matlab/toolbox/@Solution/Solution.m +++ b/interfaces/matlab/toolbox/@Solution/Solution.m @@ -10,13 +10,13 @@ % of each species, which may be given as mole fractions or mass % fractions. :: % -% >> s = Solution('input.xml'[, phase_name[, transport_model]]) +% >> s = Solution('input.yaml'[, phase_name[, transport_model]]) % -% constructs a Solution object from a specification contained in -% file ``input.xml``. Optionally, the name of the phase to be imported -% can be specified with ``phase_name``. If a -% Transport model is included in ``input.xml``, it will be included -% in the Solution instance with the default transport modeling as set +% constructs a :mat:func:`Solution` object from a specification contained in +% file ``input.yaml``. Optionally, the name of the phase to be imported +% can be specified with ``phase_name``. If a :mat:func:`Transport` model is +% included in ``input.yaml``, it will be included in the :mat:func:`Solution` +% instance with the default transport modeling as set % in the input file. To specify the transport modeling, set the input % argument ``trans`` to one of ``'default'``, ``'None'``, ``'Mix'``, or ``'Multi'``. % In this case, the phase name must be specified as well. Alternatively, diff --git a/interfaces/matlab/toolbox/Air.m b/interfaces/matlab/toolbox/Air.m index 67b2f59c10..3625a7be12 100644 --- a/interfaces/matlab/toolbox/Air.m +++ b/interfaces/matlab/toolbox/Air.m @@ -2,11 +2,11 @@ % AIR Create an object representing air. % gas = Air() % Air is modeled as an ideal gas mixture. The specification is taken -% from file ``air.xml``. Several reactions among oxygen and nitrogen are -% defined. +% from file ``air.yaml``. Several reactions among oxygen and nitrogen are +% defined. Mixture-averaged transport is specified by default. % % :return: % Instance of class :mat:func:`Solution` % -gas = Solution('air.xml', 'air'); +gas = Solution('air.yaml', 'air'); diff --git a/interfaces/matlab/toolbox/CarbonDioxide.m b/interfaces/matlab/toolbox/CarbonDioxide.m index c54ae1f7d2..0223ab7395 100644 --- a/interfaces/matlab/toolbox/CarbonDioxide.m +++ b/interfaces/matlab/toolbox/CarbonDioxide.m @@ -17,4 +17,4 @@ % Instance of class :mat:func:`Solution` % -c = Solution('liquidvapor.xml', 'carbondioxide'); +c = Solution('liquidvapor.yaml', 'carbondioxide'); diff --git a/interfaces/matlab/toolbox/GRI30.m b/interfaces/matlab/toolbox/GRI30.m index 6b672d114c..398e10b84c 100644 --- a/interfaces/matlab/toolbox/GRI30.m +++ b/interfaces/matlab/toolbox/GRI30.m @@ -12,16 +12,17 @@ % GRI-Mech 3.0 is available from http://www.me.berkeley.edu/gri_mech/ % % Function :mat:func:`GRI30` creates the solution according to the -% specifications in file gri30.cti. The ideal gas equation of -% state is used. Transport property evaluation is disabled by -% default. To enable transport properties, supply the name of +% specifications in file gri30.yaml. The ideal gas equation of +% state is used. Transport property evaluation is mixture-averaged by +% default. To change or disable transport properties, supply the name of % the transport model to use. % % .. code-block:: matlab % -% g1 = GRI30 % no transport properties +% g1 = GRI30 % mixture-averaged transport properties % g2 = GRI30('Mix') % mixture-averaged transport properties % g3 = GRI30('Multi') % miulticomponent transport properties +% g4 = GRI30('None') % no transport properties % % :param tr: % Transport modeling, ``'None'``, ``'Mix'``, or ``'Multi'`` @@ -30,14 +31,14 @@ % if nargin == 0 - s = Solution('gri30.xml', 'gri30'); + s = Solution('gri30.yaml', 'gri30'); elseif nargin == 1 if strcmp(tr, 'None') - s = Solution('gri30.xml', 'gri30'); + s = Solution('gri30.yaml', 'gri30', 'None'); elseif strcmp(tr, 'Mix') - s = Solution('gri30.xml', 'gri30_mix'); + s = Solution('gri30.yaml', 'gri30', 'Mix'); elseif strcmp(tr, 'Multi') - s = Solution('gri30.xml', 'gri30_multi'); + s = Solution('gri30.yaml', 'gri30', 'Multi') else error('Unknown transport specified. "None", "Mix", or "Multi" are supported.') end diff --git a/interfaces/matlab/toolbox/HFC134a.m b/interfaces/matlab/toolbox/HFC134a.m index 6d8bd7fb96..1e0adf3e75 100644 --- a/interfaces/matlab/toolbox/HFC134a.m +++ b/interfaces/matlab/toolbox/HFC134a.m @@ -18,4 +18,4 @@ % Instance of class :mat:func:`Solution` % -h = Solution('liquidvapor.xml', 'hfc134a'); +h = Solution('liquidvapor.yaml', 'hfc134a'); diff --git a/interfaces/matlab/toolbox/Heptane.m b/interfaces/matlab/toolbox/Heptane.m index e109bc4893..c6d01267fa 100644 --- a/interfaces/matlab/toolbox/Heptane.m +++ b/interfaces/matlab/toolbox/Heptane.m @@ -17,4 +17,4 @@ % Instance of class :mat:func:`Solution` % -h = Solution('liquidvapor.xml', 'heptane'); +h = Solution('liquidvapor.yaml', 'heptane'); diff --git a/interfaces/matlab/toolbox/Hydrogen.m b/interfaces/matlab/toolbox/Hydrogen.m index d7ee8a9269..45360a9325 100644 --- a/interfaces/matlab/toolbox/Hydrogen.m +++ b/interfaces/matlab/toolbox/Hydrogen.m @@ -17,4 +17,4 @@ % Instance of class :mat:func:`Solution` % -h = Solution('liquidvapor.xml', 'hydrogen'); +h = Solution('liquidvapor.yaml', 'hydrogen'); diff --git a/interfaces/matlab/toolbox/IdealGasMix.m b/interfaces/matlab/toolbox/IdealGasMix.m index 621bb9706e..1eeb1569f6 100644 --- a/interfaces/matlab/toolbox/IdealGasMix.m +++ b/interfaces/matlab/toolbox/IdealGasMix.m @@ -3,58 +3,61 @@ % s = IdealGasMix(infile, b, c) % Create a :mat:func:`Solution` instance representing an ideal gas mixture. :: % -% gas1 = IdealGasMix('ctml_file'[,'transport_model']) -% gas2 = IdealGasMix('ck_file'[,'thermo_db'[,'tran_db'[,'transport_model']]]) +% gas1 = IdealGasMix('yaml_file'[,'phase_name'[,'transport_model']]) +% gas2 = IdealGasMix('ck_file'[,'thermo_db'[,'tran_db']]) % % creates an object that represents an ideal gas mixture. The % species in the mixture, their properties, and the reactions among -% the species, if any, are specified in file 'ctml_file' and 'ck_file'. Two -% input file formats are supported - CTML and CK -% (CHEMKIN-compatible). Examples:: +% the species, if any, are specified in file ``'yaml_file'`` and +% ``'ck_file'``. Examples:: % -% g1a = IdealGasMix('mech.xml') -% g1b = IdealGasMix('mech.xml', 'Multi') +% g1a = IdealGasMix('mech.yaml') +% g1b = IdealGasMix('mech.yaml', 'phase_name', 'Multi') % g2 = IdealGasMix('mech2.inp') % g3 = IdealGasMix('mech3.inp', 'therm.dat') % g4 = IdealGasMix('mech4.inp', 'therm.dat', 'tran.dat') % -% Objects ``g1a`` and ``g1b`` are created from a CTML file. CTML files +% Objects ``g1a`` and ``g1b`` are created from a YAML file. YAML files % contain all data required to build the object, and do not require -% any additional database files. Objects ``g2`` - ``g4`` are created -% from CK-format input files. For ``g2``, 'mech2.inp' contains all required -% species thermo data. File 'mech3.inp' is missing some or all -% species thermo data, and requires database file 'therm.dat.' +% any additional database files. Objects ``g2``-``g4`` are created +% from CK-format input files. For ``g2``, ``'mech2.inp'`` contains all required +% species thermo data. File ``'mech3.inp'`` is missing some or all +% species thermo data, and requires database file ``'therm.dat'``. % Object ``g4`` is created including transport data. % % Note that calling :mat:func:`IdealGasMix` with a CK-format input file -% also creates an equivalent CTML file that may be used in future +% also creates an equivalent CTI file that may be used in future % calls. If the initial call includes a transport database, then -% the CTML file will contain transport data. +% the CTI file will contain transport data. % % See also: :mat:func:`ck2cti`, :mat:func:`Solution` % % :param infile: -% Input file, either CTI, CTML, or CHEMKIN format +% Input file, either YAML, CTI, CTML, or CHEMKIN format % :param b: -% If a CTI or CTML file is specified with ``infile``, this can be -% the transport modeling to be used. If a CHEMKIN format file is +% If a YAML, CTI, or CTML file is specified with ``infile``, this can be +% the name of the phase to be loaded from that file. If a CHEMKIN format file is % specified with ``infile``, this is the filename of the % thermodynamic database, if required. % :param c: -% If a CHEMKIN format file is specified with ``infile``, this is the -% filename of the transport database, if required. +% If a YAML, CTI, or CTML file is specified with ``infile``, this can be +% the transport modeling to be used. If a CHEMKIN format file is specified with +% ``infile``, this is the filename of the transport database, if required. % :return: % Instance of class :mat:func:`Solution` % -dotloc = findstr(infile, '.'); +dotloc = strfind(infile, '.'); if dotloc(end) > 1 ext = infile(dotloc(end):end); - if strcmp(ext, '.cti') || strcmp(ext, '.xml') + if strcmp(ext, '.cti') || strcmp(ext, '.xml') || ... + strcmp(ext, '.yaml') || strcmp(ext, '.yml') if nargin == 1 s = Solution(infile); elseif nargin == 2 s = Solution(infile, b); + elseif nargin == 3 + s = Solution(infile, b, c); end return end diff --git a/interfaces/matlab/toolbox/Methane.m b/interfaces/matlab/toolbox/Methane.m index 87ac95475d..432658f55f 100644 --- a/interfaces/matlab/toolbox/Methane.m +++ b/interfaces/matlab/toolbox/Methane.m @@ -14,4 +14,4 @@ % Instance of class :mat:func:`Solution` % -m = Solution('liquidvapor.xml', 'methane'); +m = Solution('liquidvapor.yaml', 'methane'); diff --git a/interfaces/matlab/toolbox/Nitrogen.m b/interfaces/matlab/toolbox/Nitrogen.m index 3319eec58b..bbc1276d60 100644 --- a/interfaces/matlab/toolbox/Nitrogen.m +++ b/interfaces/matlab/toolbox/Nitrogen.m @@ -14,4 +14,4 @@ % Instance of class :mat:func:`Solution` % -n = Solution('liquidvapor.xml', 'nitrogen'); +n = Solution('liquidvapor.yaml', 'nitrogen'); diff --git a/interfaces/matlab/toolbox/Oxygen.m b/interfaces/matlab/toolbox/Oxygen.m index d740515268..85c37973ba 100644 --- a/interfaces/matlab/toolbox/Oxygen.m +++ b/interfaces/matlab/toolbox/Oxygen.m @@ -14,4 +14,4 @@ % Instance of class :mat:func:`Solution` % -o = Solution('liquidvapor.xml', 'oxygen'); +o = Solution('liquidvapor.yaml', 'oxygen'); diff --git a/interfaces/matlab/toolbox/Water.m b/interfaces/matlab/toolbox/Water.m index 13b1df3b90..8988af881c 100644 --- a/interfaces/matlab/toolbox/Water.m +++ b/interfaces/matlab/toolbox/Water.m @@ -17,4 +17,4 @@ % Instance of class :mat:func:`Solution` % -w = Solution('liquidvapor.xml', 'water'); +w = Solution('liquidvapor.yaml', 'water'); diff --git a/samples/cxx/LiC6_electrode/LiC6_electrode.cpp b/samples/cxx/LiC6_electrode/LiC6_electrode.cpp index b1a71e6bf7..95f0f1c1ff 100644 --- a/samples/cxx/LiC6_electrode/LiC6_electrode.cpp +++ b/samples/cxx/LiC6_electrode/LiC6_electrode.cpp @@ -9,7 +9,7 @@ void calc_potentials() suppress_deprecation_warnings(); double Tk = 273.15 + 25.0; - std::string filename = "LiC6_electrodebulk.xml"; + std::string filename = "LiC6_electrodebulk.yaml"; std::string phasename = "LiC6_and_Vacancies"; std::unique_ptr electrodebulk(newPhase(filename,phasename)); std::string intercalatingSpeciesName("Li(C6)"); diff --git a/samples/cxx/LiC6_electrode/LiC6_electrodebulk.xml b/samples/cxx/LiC6_electrode/LiC6_electrodebulk.xml deleted file mode 100644 index 572d1439ce..0000000000 --- a/samples/cxx/LiC6_electrode/LiC6_electrodebulk.xml +++ /dev/null @@ -1,80 +0,0 @@ - - - - - - - Li C - Li(C6) V(C6) - - 298.15 - 101325.0 - Li(C6):0.6,V(C6):0.4 - - - 2000.0 - - - - - - -3.268E6, - 3.955E6, - -4.573E6, - 6.147E6, - -3.339E6, - 1.117E7, - 2.997E5, - -4.866E7, - 1.362E5, - 1.373E8, - -2.129E7, - -1.722E8, - 3.956E7, - 9.302E7, - -3.280E7 - - - 0.0 - - - - - - - - - - - - - - - - - C:6 Li:1 - - - 298.15 - -11.65 - 0.0 - 0.0 - - - - - - - C:6 - - - 298.15 - 0.0 - 0.0 - 0.0 - - - - - - diff --git a/samples/cxx/LiC6_electrode/LiC6_electrodebulk.yaml b/samples/cxx/LiC6_electrode/LiC6_electrodebulk.yaml new file mode 100644 index 0000000000..e76860d71d --- /dev/null +++ b/samples/cxx/LiC6_electrode/LiC6_electrodebulk.yaml @@ -0,0 +1,36 @@ +generator: ctml2yaml +cantera-version: 2.5.0a3 +date: Fri, 13 Dec 2019 20:48:20 -0500 +input-files: [LiC6_electrodebulk.xml] + +phases: +- name: LiC6_and_Vacancies + elements: [Li, C] + species: [Li(C6), V(C6)] + thermo: Redlich-Kister + interactions: + - species: [Li(C6), V(C6)] + excess-enthalpy: [-3.268E6 J/kmol, 3.955E6 J/kmol, -4.573E6 J/kmol, 6.147E6 J/kmol, + -3.339E6 J/kmol, 1.117E7 J/kmol, 2.997E5 J/kmol, -4.866E7 J/kmol, 1.362E5 J/kmol, + 1.373E8 J/kmol, -2.129E7 J/kmol, -1.722E8 J/kmol, 3.956E7 J/kmol, 9.302E7 J/kmol, + -3.280E7 J/kmol] + excess-entropy: [0.0 J/kmol/K] + state: {T: 298.15 K, P: 1.01325e+05 Pa, X: {Li(C6): 0.6, V(C6): 0.4}} + +species: +- name: Li(C6) + composition: {C: 6.0, Li: 1.0} + thermo: + model: constant-cp + T0: 298.15 K + h0: -11.65 kJ/mol + s0: 0.0 J/mol/K + cp0: 0.0 J/mol/K +- name: V(C6) + composition: {C: 6.0} + thermo: + model: constant-cp + T0: 298.15 K + h0: 0.0 kJ/mol + s0: 0.0 J/mol/K + cp0: 0.0 J/mol/K diff --git a/samples/cxx/combustor/combustor.cpp b/samples/cxx/combustor/combustor.cpp index c85d671610..638f5eae0b 100644 --- a/samples/cxx/combustor/combustor.cpp +++ b/samples/cxx/combustor/combustor.cpp @@ -26,7 +26,7 @@ void runexample() fuel_in.insert(sol); double fuel_mw = gas->meanMolecularWeight(); - auto air = newSolution("air.cti"); + auto air = newSolution("air.yaml", "air", "None"); double air_mw = air->thermo()->meanMolecularWeight(); // create a reservoir for the air inlet diff --git a/samples/f77/ctlib.f b/samples/f77/ctlib.f index 193ba60ef8..8d67cbd558 100644 --- a/samples/f77/ctlib.f +++ b/samples/f77/ctlib.f @@ -27,7 +27,7 @@ program ctck c Read in the reaction mechanism. Since this is done differently c than in Chemkin, this function does not correspond to any CKLIB c subroutine. - call newIdealGasMix('gri30.cti','gri30','') + call newIdealGasMix('gri30.yaml','gri30','') c get the number of elements, species, and reactions call ctindx(ickwrk, rckwrk, mm, kk, ii) diff --git a/samples/f77/demo.f b/samples/f77/demo.f index dff42be301..d354f7fb49 100644 --- a/samples/f77/demo.f +++ b/samples/f77/demo.f @@ -17,7 +17,7 @@ program demo write(*,*) write(*,*) '******** Fortran 77 Test Program ********' - call newIdealGasMix('h2o2.cti','ohmech','Mix') + call newIdealGasMix('h2o2.yaml','ohmech','Mix') t = 1200.0 p = 101325.0 call setState_TPX_String(t, p, diff --git a/samples/f77/isentropic.f b/samples/f77/isentropic.f index 7c2da35f1b..e1e240c1cf 100644 --- a/samples/f77/isentropic.f +++ b/samples/f77/isentropic.f @@ -8,7 +8,7 @@ program isentropic double precision a(NPTS), dmach(NPTS), t(NPTS), $ ratio(NPTS) - call newIdealGasMix('gri30.cti','gri30','') + call newIdealGasMix('gri30.yaml','gri30','') temp = 1200.d0 pres = 10.d0*oneatm call setState_TPX_String(temp, pres,'H2:1, N2:0.1') diff --git a/samples/f90/demo.f90 b/samples/f90/demo.f90 index 670fb95102..7a14841aca 100644 --- a/samples/f90/demo.f90 +++ b/samples/f90/demo.f90 @@ -19,8 +19,8 @@ program main ! Read in a definition of the 'gas' phase. ! This will take the definition with name 'ohmech' from file - ! 'h2o2.cti', located in the Cantera data directory - gas = importPhase('h2o2.cti','ohmech') + ! 'h2o2.yaml', located in the Cantera data directory + gas = importPhase('h2o2.yaml','ohmech') t = 1200.0 ! K p = 101325.0 ! Pa diff --git a/samples/matlab/catcomb.m b/samples/matlab/catcomb.m index 82863e588c..729f59e31a 100644 --- a/samples/matlab/catcomb.m +++ b/samples/matlab/catcomb.m @@ -57,20 +57,20 @@ % and transport properties % % The gas phase will be taken from the definition of phase 'gas' in -% input file 'ptcombust.cti,' which is a stripped-down version of +% input file 'ptcombust.yaml,' which is a stripped-down version of % GRI-Mech 3.0. -gas = Solution('ptcombust.cti','gas'); +gas = Solution('ptcombust.yaml','gas',transport); set(gas,'T',tinlet,'P',p,'X',comp1); %%%%%%%%%%%%%%%% create the interface object %%%%%%%%%%%%%%%%%% % % This object will be used to evaluate all surface chemical production % rates. It will be created from the interface definition 'Pt_surf' -% in input file 'ptcombust.cti,' which implements the reaction +% in input file 'ptcombust.yaml,' which implements the reaction % mechanism of Deutschmann et al., 1995 for catalytic combustion on % platinum. % -surf_phase = importInterface('ptcombust.cti','Pt_surf',gas); +surf_phase = importInterface('ptcombust.yaml','Pt_surf',gas); setTemperature(surf_phase, tsurf); % integrate the coverage equations in time for 1 s, holding the gas diff --git a/samples/matlab/diffflame.m b/samples/matlab/diffflame.m index 78bae086e5..78d8b057d4 100644 --- a/samples/matlab/diffflame.m +++ b/samples/matlab/diffflame.m @@ -16,7 +16,6 @@ tin = 300.0; % Inlet temperature mdot_o = 0.72; % Air mass flux, kg/m^2/s mdot_f = 0.24; % Fuel mass flux, kg/m^2/s -rxnmech = 'gri30.xml'; % Reaction mechanism file transport = 'Mix'; % Transport model % NOTE: Transport model needed if mechanism file does not have transport % properties. @@ -36,8 +35,8 @@ % properties. % -fuel = GRI30('Mix'); -ox = GRI30('Mix'); +fuel = GRI30(transport); +ox = GRI30(transport); oxcomp = 'O2:0.21, N2:0.78'; % Air composition fuelcomp = 'C2H6:1'; % Fuel composition % Set each gas mixture state with the corresponding composition. diff --git a/samples/matlab/equil.m b/samples/matlab/equil.m index 7f5b264942..0e7479f5ef 100644 --- a/samples/matlab/equil.m +++ b/samples/matlab/equil.m @@ -9,11 +9,10 @@ function equil(g) if nargin == 1 gas = g; else - gas = IdealGasMix('gri30.cti'); + gas = Solution('gri30.yaml'); end nsp = nSpecies(gas); -phi = []; % find methane, nitrogen, and oxygen indices ich4 = speciesIndex(gas,'CH4'); diff --git a/samples/matlab/flame1.m b/samples/matlab/flame1.m index 6885ddb2db..8cfbd465fd 100644 --- a/samples/matlab/flame1.m +++ b/samples/matlab/flame1.m @@ -12,7 +12,7 @@ tburner = 373.0; % burner temperature mdot = 0.06; % kg/m^2/s -rxnmech = 'h2o2.cti'; % reaction mechanism file +rxnmech = 'h2o2.yaml'; % reaction mechanism file comp = 'H2:1.8, O2:1, AR:7'; % premixed gas composition initial_grid = [0.0 0.02 0.04 0.06 0.08 0.1 ... @@ -34,7 +34,7 @@ % This object will be used to evaluate all thermodynamic, kinetic, % and transport properties % -gas = IdealGasMix(rxnmech); +gas = Solution(rxnmech, 'ohmech', 'Mix'); % set its state to that of the unburned gas at the burner set(gas,'T', tburner, 'P', p, 'X', comp); diff --git a/samples/matlab/flame2.m b/samples/matlab/flame2.m index cf0fbffaf0..f6f21528dc 100644 --- a/samples/matlab/flame2.m +++ b/samples/matlab/flame2.m @@ -12,10 +12,9 @@ mdot_o = 0.72; % air, kg/m^2/s mdot_f = 0.24; % fuel, kg/m^2/s -rxnmech = 'gri30.xml'; % reaction mechanism file -transport = 'Mix'; % transport model -comp1 = 'O2:0.21, N2:0.78, AR:0.01'; % air composition -comp2 = 'C2H6:1'; % fuel composition +rxnmech = 'gri30.yaml'; % reaction mechanism file +comp1 = 'O2:0.21, N2:0.78, AR:0.01'; % air composition +comp2 = 'C2H6:1'; % fuel composition initial_grid = 0.02*[0.0 0.2 0.4 0.6 0.8 1.0]; % m @@ -34,7 +33,7 @@ % This object will be used to evaluate all thermodynamic, kinetic, % and transport properties % -gas = GRI30('Mix'); %IdealGasMix(rxnmech, transport); +gas = Solution(rxnmech,'gri30','Mix'); % set its state to that of the fuel (arbitrary) set(gas,'T', tin, 'P', p, 'X', comp2); diff --git a/samples/matlab/ignite.m b/samples/matlab/ignite.m index 5eec2ac22b..9417134cb6 100644 --- a/samples/matlab/ignite.m +++ b/samples/matlab/ignite.m @@ -11,7 +11,7 @@ if nargin == 1 gas = g; else - gas = IdealGasMix('gri30.xml'); + gas = Solution('gri30.yaml'); end nsp = nSpecies(gas); diff --git a/samples/matlab/ignite_hp.m b/samples/matlab/ignite_hp.m index ca9131258c..1896b23497 100644 --- a/samples/matlab/ignite_hp.m +++ b/samples/matlab/ignite_hp.m @@ -6,7 +6,7 @@ function ignite_hp(gas) help ignite_hp if nargin == 0 - gas = IdealGasMix('gri30.xml'); + gas = Solution('gri30.yaml'); end mw = molecularWeights(gas); diff --git a/samples/matlab/ignite_uv.m b/samples/matlab/ignite_uv.m index 736ebd6185..e1fc8f1ecc 100644 --- a/samples/matlab/ignite_uv.m +++ b/samples/matlab/ignite_uv.m @@ -5,7 +5,7 @@ function ignite_uv(gas) help ignite_uv if nargin == 0 - gas = IdealGasMix('gri30.xml'); + gas = Solution('gri30.yaml'); end mw = molecularWeights(gas); diff --git a/samples/matlab/isentropic.m b/samples/matlab/isentropic.m index 55d98742ae..d7fdbd1a16 100644 --- a/samples/matlab/isentropic.m +++ b/samples/matlab/isentropic.m @@ -9,7 +9,7 @@ function isentropic(g) if nargin == 1 gas = g; else - gas = IdealGasMix('gri30.xml'); + gas = Solution('gri30.yaml'); end % set the stagnation state diff --git a/samples/matlab/lithium_ion_battery.m b/samples/matlab/lithium_ion_battery.m index 2c18538d60..ae214b633c 100644 --- a/samples/matlab/lithium_ion_battery.m +++ b/samples/matlab/lithium_ion_battery.m @@ -28,7 +28,7 @@ P = oneatm; % [Pa] Pressure % Cell properties -inputCTI = 'lithium_ion_battery.cti'; % Cantera input file name +inputFile = 'lithium_ion_battery.yaml'; % Cantera input file name R_elyt = 0.0384; % [Ohm] Electrolyte resistance S_ca = 1.1167; % [m^2] Cathode total active material surface area S_an = 0.7824; % [m^2] Anode total active material surface area @@ -50,12 +50,12 @@ X_Li_ca = (X_Li_ca_0-X_Li_ca_1)*(1-SOC)+X_Li_ca_1; % cathode balancing % Import all Cantera phases -anode = Solution(inputCTI, 'anode'); -cathode = Solution(inputCTI, 'cathode'); -elde = Solution(inputCTI, 'electron'); -elyt = Solution(inputCTI, 'electrolyte'); -anode_interface = Interface(inputCTI, 'edge_anode_electrolyte', anode, elde, elyt); -cathode_interface = Interface(inputCTI, 'edge_cathode_electrolyte', cathode, elde, elyt); +anode = Solution(inputFile, 'anode'); +cathode = Solution(inputFile, 'cathode'); +elde = Solution(inputFile, 'electron'); +elyt = Solution(inputFile, 'electrolyte'); +anode_interface = Interface(inputFile, 'edge_anode_electrolyte', anode, elde, elyt); +cathode_interface = Interface(inputFile, 'edge_cathode_electrolyte', cathode, elde, elyt); % Set the temperatures and pressures of all phases set(anode,'T',T,'P',P); diff --git a/samples/matlab/periodic_cstr.m b/samples/matlab/periodic_cstr.m index 24a6a84080..883aae6da6 100644 --- a/samples/matlab/periodic_cstr.m +++ b/samples/matlab/periodic_cstr.m @@ -12,7 +12,7 @@ % stops. After enough time has passed that the water is exhausted from % the reactor, the mixture explodes again and the process % repeats. This explanation can be verified by decreasing the rate for -% reaction 7 in file 'h2o2.cti' and re-running the example. +% reaction 7 in file 'h2o2.yaml' and re-running the example. % % Acknowledgments: The idea for this example and an estimate of the % conditions needed to see the oscillations came from Bob Kee, @@ -23,7 +23,7 @@ help periodic_cstr % create the gas mixture -gas = IdealGasMix('h2o2.cti'); +gas = Solution('h2o2.yaml'); % pressure = 60 Torr, T = 770 K p = 60.0*133.3; diff --git a/samples/matlab/reactor1.m b/samples/matlab/reactor1.m index e5f283f46a..b80d219101 100644 --- a/samples/matlab/reactor1.m +++ b/samples/matlab/reactor1.m @@ -15,7 +15,7 @@ function reactor1(g) if nargin == 1 gas = g; else - gas = GRI30; + gas = GRI30('None'); end nsp = nSpecies(gas); @@ -28,7 +28,7 @@ function reactor1(g) r = IdealGasReactor(gas); % create a reservoir to represent the environment -a = IdealGasMix('air.cti'); +a = Solution('air.yaml','air','None'); set(a,'P',P) env = Reservoir(a); diff --git a/samples/matlab/reactor2.m b/samples/matlab/reactor2.m index 5ab19a6175..f48052dcad 100644 --- a/samples/matlab/reactor2.m +++ b/samples/matlab/reactor2.m @@ -11,7 +11,7 @@ function reactor2(g) if nargin == 1 gas = g; else - gas = GRI30; + gas = GRI30('None'); end nsp = nSpecies(gas); diff --git a/samples/matlab/surfreactor.m b/samples/matlab/surfreactor.m index 1110ceba59..67fca1fad7 100644 --- a/samples/matlab/surfreactor.m +++ b/samples/matlab/surfreactor.m @@ -7,7 +7,7 @@ help surfreactor t = 870.0; -gas = Solution('ptcombust.cti','gas'); +gas = Solution('ptcombust.yaml','gas'); % set the initial conditions set(gas,'T',t,'P',oneatm,'X','CH4:0.01, O2:0.21, N2:0.78'); @@ -15,7 +15,7 @@ % The surface reaction mechanism describes catalytic combustion of % methane on platinum, and is from Deutschman et al., 26th % Symp. (Intl.) on Combustion,1996, pp. 1747-1754 -surf = importInterface('ptcombust.cti','Pt_surf', gas); +surf = importInterface('ptcombust.yaml','Pt_surf', gas); setTemperature(surf, t); nsp = nSpecies(gas); @@ -25,7 +25,7 @@ setInitialVolume(r, 1.0e-6) % create a reservoir to represent the environment -a = IdealGasMix('air.cti'); +a = Solution('air.yaml','air','None'); set(a,'T',t,'P',oneatm); env = Reservoir(a); diff --git a/samples/matlab/tut2.m b/samples/matlab/tut2.m index f3af17e3d8..ba2d646fd7 100644 --- a/samples/matlab/tut2.m +++ b/samples/matlab/tut2.m @@ -16,14 +16,12 @@ % GRI-Mech 3.0. Another way to do this is shown here, with statements % added to measure how long this takes: -gas1 = Solution('gri30.cti', 'gri30'); +gas1 = Solution('gri30.yaml', 'gas', 'Mix'); msg = sprintf('time to create gas1: %f', cputime - t0) % Function 'Solution' constructs an object representing a phase of % matter by reading in attributes of the phase from a file, which in -% this case is 'gri30.cti'. This file contains several phase -% spcifications; the one we want here is 'gri30', which is specified -% by the second argument. This file contains a complete specification +% this case is 'gri30.yaml'. This file contains a complete specification % of the GRI-Mech 3.0 reaction mechanism, including element data % (name, atomic weight), species data (name, elemental composition, % coefficients to compute thermodynamic and transport properties), and @@ -31,18 +29,16 @@ % is written in a format understood by Cantera, which is described in % the document "Defining Phases and Interfaces." -% On some systems, processing long CTI files like gri30.cti can be a -% little slow. For example, using a typical laptop computer running -% Windows 2000, the statement above takes more than 4 s, while on a -% Mac Powerbook G4 of similar CPU speed it takes only 0.3 s. In any -% case, running it again takes much less time, because Cantera -% 'remembers' files it has already processed and doesn't need to read -% them in again: +% On some systems, processing long files can be a little slow. Loading +% a file again takes much less time, because Cantera 'remembers' files +% it has already processed and doesn't need to read them in again: t0 = cputime; -gas1b = Solution('gri30.cti', 'gri30'); +gas1b = Solution('gri30.yaml', 'gas', 'None'); msg = sprintf('time to create gas1b: %f', cputime - t0) +% Since GRI-Mech is a rather small mechanism, there might not be much +% difference in these times. % CTI files distributed with Cantera %----------------------------------- @@ -74,36 +70,18 @@ % A Cantera input file may contain more than one phase specification, % or may contain specifications of interfaces (surfaces). Here we % import definitions of two bulk phases and the interface between them -% from file diamond.cti: +% from file diamond.yaml: -gas2 = Solution('diamond.cti', 'gas'); % a gas +gas2 = Solution('diamond.yaml', 'gas'); % a gas -diamond = Solution('diamond.cti','diamond'); % bulk diamond +diamond = Solution('diamond.yaml','diamond'); % bulk diamond -diamonnd_surf = importInterface('diamond.cti','diamond_100',... +diamonnd_surf = importInterface('diamond.yaml','diamond_100',... gas2, diamond); % Note that the bulk (i.e., 3D) phases that participate in the surface % reactions must also be passed as arguments to importInterface. - -% CTML files -% ---------- - -% Note that when Cantera reads a .cti input file, wherever it is -% located, it always writes a file of the same name but with extension -% .xml *in the local directory*. If you happen to have some other file -% by that name, it will be overwritten. Once the XML file is created, -% you can use it instead of the .cti file, which will result in -% somewhat faster startup. - -gas4 = Solution('gri30.xml','gri30'); - -% Interfaces can be imported from XML files too. -diamonnd_surf2 = importInterface('diamond.xml','diamond_100',... - gas2, diamond); - - % Converting CK-format files % -------------------------- @@ -112,16 +90,14 @@ % software package. [See R. J. Kee, F. M. Rupley, and J. A. Miller, % Sandia National Laboratories Report SAND89-8009 (1989).] -% Cantera comes with a converter utility program 'ck2cti' (or -% 'ck2cti.exe') that converts CK format into Cantera format. This +% Cantera comes with a converter utility program 'ck2yaml' (or +% 'ck2yaml.exe') that converts CK format into YAML format. This % program should be run from the command line first to convert any CK -% files you plan to use into Cantera format. This utility program can -% also be downloaded from the Cantera User's Group web site. +% files you plan to use into YAML format. % % Here's an example of how to use it: % -% ck2cti -i mech.inp -t therm.dat -tr tran.dat -id mymech -% +% ck2yaml --input=mech.inp --thermo=therm.dat --transport=tran.dat --name=mymech clear all cleanup From a0af5cdecec90b9b55ccc9c86c9b0d40c2355624 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Sun, 29 Dec 2019 20:12:08 -0500 Subject: [PATCH 06/11] [Cython] Use context manager for csvfiles Python best practices are to use the with statement to manage opening and closing files. The Python docs recommend specifying newline='' to avoid certain problems with Windows-style carriage returns. See https://docs.python.org/3/library/csv.html#id3 --- .../cantera/examples/multiphase/adiabatic.py | 6 ++-- .../examples/multiphase/plasma_equilibrium.py | 15 ++++---- .../cantera/examples/reactors/reactor2.py | 21 +++++++---- .../cantera/examples/reactors/surf_pfr.py | 20 ++++++----- .../examples/surface_chemistry/sofc.py | 17 ++++----- interfaces/cython/cantera/onedim.py | 36 +++++++++---------- 6 files changed, 64 insertions(+), 51 deletions(-) diff --git a/interfaces/cython/cantera/examples/multiphase/adiabatic.py b/interfaces/cython/cantera/examples/multiphase/adiabatic.py index 4c32f1b53a..7671b96dc6 100644 --- a/interfaces/cython/cantera/examples/multiphase/adiabatic.py +++ b/interfaces/cython/cantera/examples/multiphase/adiabatic.py @@ -55,11 +55,11 @@ # write output CSV file for importing into Excel csv_file = 'adiabatic.csv' -with open(csv_file, 'w') as outfile: +with open(csv_file, 'w', newline='') as outfile: writer = csv.writer(outfile) - writer.writerow(['phi','T (K)'] + mix.species_names) + writer.writerow(['phi', 'T (K)'] + mix.species_names) for i in range(npoints): - writer.writerow([phi[i], tad[i]] + list(xeq[:,i])) + writer.writerow([phi[i], tad[i]] + list(xeq[:, i])) print('Output written to {0}'.format(csv_file)) if '--plot' in sys.argv: diff --git a/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py b/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py index f961b35307..db3be2275e 100644 --- a/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py +++ b/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py @@ -17,10 +17,7 @@ # create the Mixture object from the list of phases mix = ct.Mixture(phases) - -csvfile = open('equil_koh.csv', 'w') -writer = csv.writer(csvfile) -writer.writerow(['T'] + mix.species_names) +equil_data = [] # loop over temperature for n in range(100): @@ -35,7 +32,11 @@ # mix.equilibrate("TP",maxsteps=10000,loglevel=1) mix.equilibrate("TP", max_steps=10000, log_level=0) - # write out the moles of each species - writer.writerow([t] + list(mix.species_moles)) + # store the moles of each species + equil_data.append([t] + list(mix.species_moles)) + +with open("equil_koh.csv", "w", newline="") as csvfile: + writer = csv.writer(csvfile) + writer.writerow(['T'] + mix.species_names) -csvfile.close() + writer.writerows(equil_data) diff --git a/interfaces/cython/cantera/examples/reactors/reactor2.py b/interfaces/cython/cantera/examples/reactors/reactor2.py index 9d599dd811..64483f396d 100644 --- a/interfaces/cython/cantera/examples/reactors/reactor2.py +++ b/interfaces/cython/cantera/examples/reactors/reactor2.py @@ -65,10 +65,7 @@ time = 0.0 n_steps = 300 -outfile = open('piston.csv', 'w') -csvfile = csv.writer(outfile) -csvfile.writerow(['time (s)','T1 (K)','P1 (Bar)','V1 (m3)', - 'T2 (K)','P2 (Bar)','V2 (m3)']) +output_data = [] states1 = ct.SolutionArray(ar, extra=['t', 'V']) states2 = ct.SolutionArray(gas, extra=['t', 'V']) @@ -78,9 +75,19 @@ sim.advance(time) states1.append(r1.thermo.state, t=time, V=r1.volume) states2.append(r2.thermo.state, t=time, V=r2.volume) - csvfile.writerow([time, r1.thermo.T, r1.thermo.P, r1.volume, - r2.thermo.T, r2.thermo.P, r2.volume]) -outfile.close() + output_data.append( + [time, r1.thermo.T, r1.thermo.P, r1.volume, r2.thermo.T, + r2.thermo.P, r2.volume] + ) + +with open('piston.csv', 'w', newline="") as outfile: + csvfile = csv.writer(outfile) + csvfile.writerow( + ['time (s)', 'T1 (K)', 'P1 (Bar)', 'V1 (m3)', 'T2 (K)', + 'P2 (Bar)', 'V2 (m3)'] + ) + csvfile.writerows(output_data) + print('Output written to file piston.csv') print('Directory: '+os.getcwd()) diff --git a/interfaces/cython/cantera/examples/reactors/surf_pfr.py b/interfaces/cython/cantera/examples/reactors/surf_pfr.py index 85ca5b6601..9f2ddaa2f3 100644 --- a/interfaces/cython/cantera/examples/reactors/surf_pfr.py +++ b/interfaces/cython/cantera/examples/reactors/surf_pfr.py @@ -47,11 +47,6 @@ rlen = length/(NReactors-1) rvol = area * rlen * porosity -outfile = open(output_filename,'w') -writer = csv.writer(outfile) -writer.writerow(['Distance (mm)', 'T (C)', 'P (atm)'] + - gas.species_names + surf.species_names) - # catalyst area in one reactor cat_area = cat_area_per_vol * rvol @@ -103,6 +98,8 @@ sim.rtol = 1.0e-9 sim.atol = 1.0e-21 +output_data = [] + for n in range(NReactors): # Set the state of the reservoir to match that of the previous reactor gas.TDY = r.thermo.TDY @@ -115,8 +112,15 @@ print(' {0:10f} {1:10f} {2:10f} {3:10f}'.format(dist, *gas['CH4','H2','CO'].X)) # write the gas mole fractions and surface coverages vs. distance - writer.writerow([dist, r.T - 273.15, r.thermo.P/ct.one_atm] + - list(gas.X) + list(surf.coverages)) + output_data.append( + [dist, r.T - 273.15, r.thermo.P/ct.one_atm] + list(gas.X) + + list(surf.coverages) + ) + +with open(output_filename, 'w', newline="") as outfile: + writer = csv.writer(outfile) + writer.writerow(['Distance (mm)', 'T (C)', 'P (atm)'] + + gas.species_names + surf.species_names) + writer.writerows(output_data) -outfile.close() print("Results saved to '{0}'".format(output_filename)) diff --git a/interfaces/cython/cantera/examples/surface_chemistry/sofc.py b/interfaces/cython/cantera/examples/surface_chemistry/sofc.py index c52830f5cc..26e16d147e 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/sofc.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/sofc.py @@ -218,9 +218,7 @@ def cathode_curr(E): Ea_min = Ea0 - 0.25 Ea_max = Ea0 + 0.25 -csvfile = open('sofc.csv', 'w') -writer = csv.writer(csvfile) -writer.writerow(['i (mA/cm2)', 'eta_a', 'eta_c', 'eta_ohmic', 'Eload']) +output_data = [] # vary the anode overpotential, from cathodic to anodic polarization for n in range(100): @@ -255,10 +253,13 @@ def cathode_curr(E): # write the current density, anode and cathode overpotentials, ohmic # overpotential, and load potential - writer.writerow([0.1*curr, Ea - Ea0, Ec - Ec0, delta_V, - cathode_bulk.electric_potential - - anode_bulk.electric_potential]) + output_data.append([0.1*curr, Ea - Ea0, Ec - Ec0, delta_V, + cathode_bulk.electric_potential - + anode_bulk.electric_potential]) -print('polarization curve data written to file sofc.csv') +with open("sofc.csv", "w", newline="") as csvfile: + writer = csv.writer(csvfile) + writer.writerow(['i (mA/cm2)', 'eta_a', 'eta_c', 'eta_ohmic', 'Eload']) + writer.writerows(output_data) -csvfile.close() +print('polarization curve data written to file sofc.csv') diff --git a/interfaces/cython/cantera/onedim.py b/interfaces/cython/cantera/onedim.py index e77f88332f..cd9d9953fa 100644 --- a/interfaces/cython/cantera/onedim.py +++ b/interfaces/cython/cantera/onedim.py @@ -287,15 +287,15 @@ def write_csv(self, filename, species='X', quiet=True): u = self.u V = self.V - csvfile = open(filename, 'w') - writer = _csv.writer(csvfile) - writer.writerow(['z (m)', 'u (m/s)', 'V (1/s)', - 'T (K)', 'rho (kg/m3)'] + self.gas.species_names) - for n in range(self.flame.n_points): - self.set_gas_state(n) - writer.writerow([z[n], u[n], V[n], T[n], self.gas.density] + - list(getattr(self.gas, species))) - csvfile.close() + with open(filename, 'w', newline='') as csvfile: + writer = _csv.writer(csvfile) + writer.writerow(['z (m)', 'u (m/s)', 'V (1/s)', + 'T (K)', 'rho (kg/m3)'] + self.gas.species_names) + for n in range(self.flame.n_points): + self.set_gas_state(n) + writer.writerow([z[n], u[n], V[n], T[n], self.gas.density] + + list(getattr(self.gas, species))) + if not quiet: print("Solution saved to '{0}'.".format(filename)) @@ -573,15 +573,15 @@ def write_csv(self, filename, species='X', quiet=True): V = self.V E = self.E - csvfile = open(filename, 'w') - writer = _csv.writer(csvfile) - writer.writerow(['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', - 'E (V/m)', 'rho (kg/m3)'] + self.gas.species_names) - for n in range(self.flame.n_points): - self.set_gas_state(n) - writer.writerow([z[n], u[n], V[n], T[n], E[n], self.gas.density] + - list(getattr(self.gas, species))) - csvfile.close() + with open(filename, 'w', newline='') as csvfile: + writer = _csv.writer(csvfile) + writer.writerow(['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', + 'E (V/m)', 'rho (kg/m3)'] + self.gas.species_names) + for n in range(self.flame.n_points): + self.set_gas_state(n) + writer.writerow([z[n], u[n], V[n], T[n], E[n], self.gas.density] + + list(getattr(self.gas, species))) + if not quiet: print("Solution saved to '{0}'.".format(filename)) From 8dc6b7b648d2b629e199395a58110a477c88fc5f Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Tue, 17 Dec 2019 16:38:22 -0500 Subject: [PATCH 07/11] [cti2yaml] Reformat species-level notes Remove newlines and strip leading and trailing spaces to reformat the comment into a single line. --- interfaces/cython/cantera/cti2yaml.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/interfaces/cython/cantera/cti2yaml.py b/interfaces/cython/cantera/cti2yaml.py index 670fa96b55..e3f8d73e0a 100644 --- a/interfaces/cython/cantera/cti2yaml.py +++ b/interfaces/cython/cantera/cti2yaml.py @@ -344,7 +344,9 @@ def to_yaml(cls, representer, node): if node.transport: out['transport'] = node.transport if node.comment: - out['note'] = node.comment + comment = node.comment.split("\n") + comment = " ".join(c.strip() for c in comment) + out['note'] = comment return representer.represent_dict(out) From caaa9bbeb9ca769de0f0e5f16bb069faa406977d Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Tue, 17 Dec 2019 17:18:21 -0500 Subject: [PATCH 08/11] [YAML] Add descriptions to YAML files In many cases, these are copied from the corresponding CTI file. In some cases, the source of the data is unknown and these are also noted. --- data/KOH.yaml | 4 ++ data/air.yaml | 4 ++ data/argon.yaml | 8 ++- data/diamond.yaml | 9 +-- data/graphite.yaml | 14 ++++ data/gri30.yaml | 2 + data/gri30_highT.yaml | 13 ++++ data/gri30_ion.yaml | 29 ++++++--- data/h2o2.yaml | 3 + data/liquidvapor.yaml | 18 ++++++ data/lithium_ion_battery.yaml | 108 +++++++++++++++++++++++++++++++ data/methane_pox_on_pt.yaml | 27 ++++++++ data/nDodecane_Reitz.yaml | 14 ++++ data/nasa.yaml | 13 ++++ data/nasa_condensed.yaml | 14 ++++ data/nasa_gas.yaml | 14 ++++ data/ohn.yaml | 2 + data/ptcombust.yaml | 24 +++++++ data/silane.yaml | 4 ++ data/silicon.yaml | 14 ++++ data/silicon_carbide.yaml | 14 ++++ data/sofc.yaml | 118 ++++++++++++++++++++++++++++++++++ data/water.yaml | 8 +++ 23 files changed, 462 insertions(+), 16 deletions(-) diff --git a/data/KOH.yaml b/data/KOH.yaml index 03e2f653ee..46cee06a5b 100644 --- a/data/KOH.yaml +++ b/data/KOH.yaml @@ -1,3 +1,7 @@ +description: |- + A collection of potassium, oxygen, and hydrogen phases. Includes + charged species in addition to neutral species. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:04 -0500 diff --git a/data/air.yaml b/data/air.yaml index 1c2ce9a2df..092a1ba28d 100644 --- a/data/air.yaml +++ b/data/air.yaml @@ -1,3 +1,7 @@ +description: |- + Ideal gas properties of air. Includes several reactions among + the included species. + generator: ck2yaml input-files: [air.inp, gri30_tran.dat] cantera-version: 2.5.0a3 diff --git a/data/argon.yaml b/data/argon.yaml index 1fd876a78a..985390fb34 100644 --- a/data/argon.yaml +++ b/data/argon.yaml @@ -1,3 +1,7 @@ +description: >- + Pure argon phase. Thermo and transport properties are taken + from GRI-Mech 3.0. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:05 -0500 @@ -10,12 +14,12 @@ phases: thermo: ideal-gas elements: [Ar] species: [AR] - kinetics: gas - reactions: all transport: mixture-averaged state: T: 300.0 P: 1.01325e+05 + kinetics: gas + reactions: none species: - name: AR diff --git a/data/diamond.yaml b/data/diamond.yaml index 690bf32c63..47c0f6d2f8 100644 --- a/data/diamond.yaml +++ b/data/diamond.yaml @@ -1,7 +1,8 @@ -generator: cti2yaml -cantera-version: 2.5.0a3 -date: Wed, 11 Dec 2019 16:59:05 -0500 -input-files: [diamond.cti] +description: |- + Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on + the reconstructed diamond (100) surface, 'J. Phys. Chem. vol. 97, + 23-28 (1993). reactions a - t are taken directly from Table II, + with thermochemistry from Table IV. Reaction u is added here. units: {length: cm, quantity: mol, activation-energy: kcal/mol} diff --git a/data/graphite.yaml b/data/graphite.yaml index 9b9b55220b..6829b78e43 100644 --- a/data/graphite.yaml +++ b/data/graphite.yaml @@ -1,3 +1,17 @@ +description: |- + This file contains data for graphite from the NASA thermodynamic database, + which is available for download from + https://shepherd.caltech.edu/EDL/PublicResources/sdt/thermo.html. The + original sources are + + S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex + Chemical Equilibrium Composition, Rocket Performance, Incident and + Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. + + B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating + Thermodynamic and Transport Properties of Individual Species", NASA + Report TM-4513, October 1993. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:05 -0500 diff --git a/data/gri30.yaml b/data/gri30.yaml index 9e69722fdb..8b23a0f794 100644 --- a/data/gri30.yaml +++ b/data/gri30.yaml @@ -5,6 +5,8 @@ description: |- through http://www.gri.org , under 'Basic Research', for additional information, contacts, and disclaimer + Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html + generator: ck2yaml input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat] cantera-version: 2.5.0a3 diff --git a/data/gri30_highT.yaml b/data/gri30_highT.yaml index 5195c9cee9..ab67c427c4 100644 --- a/data/gri30_highT.yaml +++ b/data/gri30_highT.yaml @@ -1,3 +1,16 @@ +description: |- + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer + + Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html + + Modified to add high-temperature thermodynamic polynomials by Joseph + Shepherd at CalTech based on data from McBride et al. in NASA TM-4513 + https://ntrs.nasa.gov/search.jsp?R=19940013151 + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:05 -0500 diff --git a/data/gri30_ion.yaml b/data/gri30_ion.yaml index 2953ae4db6..bbb54c3792 100644 --- a/data/gri30_ion.yaml +++ b/data/gri30_ion.yaml @@ -1,3 +1,10 @@ +description: |- + An extended version of GRI-Mech 3.0 that includes ion transport. + The values of polarizability of H2, O2, H2O, CH4, CO, CO2, and N2 are from + the supplementary material of Han, Jie, et al. "Numerical modelling of ion + transport in flames." Combustion Theory and Modelling 19.6 (2015): 744-772. + DOI: 10.1080/13647830.2015.1090018 + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:06 -0500 @@ -44,10 +51,11 @@ species: well-depth: 38.0 polarizability: 0.455 rotational-relaxation: 280.0 - note: "The value of polarizability is from the supplementary\n \ - \ material of Han, Jie, et al. \"Numerical modelling of ion\n\ - \ transport in flames.\" Combustion Theory and Modelling\n\ - \ 19.6 (2015): 744-772. DOI: 10.1080/13647830.2015.1090018" + note: |- + The value of polarizability is from the supplementary material of + Han, Jie, et al. "Numerical modelling of ion transport in flames. + Combustion Theory and Modelling 19.6 (2015): 744-772. + DOI: 10.1080/13647830.2015.1090018 - name: O2 composition: {O: 2} thermo: @@ -173,10 +181,10 @@ species: diameter: 3.59 well-depth: 498.0 polarizability: 1.356 - note: "The polarizability is from Han, Jie, et al.\n \"Numerical\ - \ modelling of ion transport in flames.\"\n ,and the rest\ - \ of the parameters are from its neutral \n counterpart\ - \ HCO" + note: |- + The polarizability is from Han, Jie, et al. "Numerical modelling of + ion transport in flames.", and the rest of the parameters are from + its neutral counterpart HCO - name: H3O+ composition: {H: 3, O: 1, E: -1} thermo: @@ -194,8 +202,9 @@ species: well-depth: 106.2 dipole: 1.417 polarizability: 0.897 - note: "The transport parameters are from Han, Jie, et al.\n \ - \ \"Numerical modelling of ion transport in flames.\"" + note: |- + The transport parameters are from Han, Jie, et al. + "Numerical modelling of ion transport in flames." - name: E composition: {E: 1} thermo: diff --git a/data/h2o2.yaml b/data/h2o2.yaml index 3f77f5e3ef..74fda38fd0 100644 --- a/data/h2o2.yaml +++ b/data/h2o2.yaml @@ -1,3 +1,6 @@ +description: |- + Hydrogen-Oxygen submechanism extracted from GRI-Mech 3.0. + generator: ck2yaml input-files: [h2o2.inp, gri30_tran.dat] cantera-version: 2.5.0a3 diff --git a/data/liquidvapor.yaml b/data/liquidvapor.yaml index 45a1455fb5..6cc017ccdc 100644 --- a/data/liquidvapor.yaml +++ b/data/liquidvapor.yaml @@ -1,3 +1,16 @@ +description: |- + These phase definitions represent fluids with complete liquid/vapor + equations of state. Depending on conditions, they may represent a + single-phase fluid, either liquid or vapor, or a saturated + liquid/vapor mixture. They use equations of state in the 'TPX' + package, which in turn take most of the equations of state from the + compilation 'Thermodynamic Properties in SI', by W. C. Reynolds. + + Note that the species definitions included in this file are used ONLY + to set the reference state values for the entropy and enthalpy at + 298.15 K and to define the elemental composition. They are not used to + compute properties. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:06 -0500 @@ -69,6 +82,11 @@ phases: P: 1.01325e+05 pure-fluid-name: HFC134a +# Note that these species definitions are used ONLY to set the +# reference state values for the entropy and enthalpy at 298.15 K, +# and to define the elemental composition. They are not used to +# compute properties. + species: - name: H2O composition: {H: 2, O: 1} diff --git a/data/lithium_ion_battery.yaml b/data/lithium_ion_battery.yaml index d4e3db75db..705efd00fe 100644 --- a/data/lithium_ion_battery.yaml +++ b/data/lithium_ion_battery.yaml @@ -1,3 +1,52 @@ +description: |- + Cantera input file for an LCO/graphite lithium-ion battery + + This file includes a full set of thermodynamic and kinetic parameters of a + lithium-ion battery, in particular: + - Active materials: LiCoO2 (LCO) and LiC6 (graphite) + - Organic electrolyte: EC/PC with 1M LiPF6 + - Interfaces: LCO/electrolyte and LiC6/electrolyte + - Charge-transfer reactions at the two interfaces + + We use Butler-Volmer kinetics by setting `exchange-current-density-formulation` + to `true`. The preexponential factors and activation energies are converted + from Guo et al., J. Electrochem. Soc. 158, A122 (2011) + + A MATLAB example using this file for simulating a discharge curve is + samples/matlab/lithium_ion_battery.m + + Reference: + M. Mayur, S. C. DeCaluwe, B. L. Kee, W. G. Bessler, “Modeling and simulation + of the thermodynamics of lithium-ion battery intercalation materials in the + open-source software Cantera,” Electrochim. Acta 323, 134797 (2019), + https://doi.org/10.1016/j.electacta.2019.134797 + + Bulk phases + =========== + + Graphite (anode) + Thermodynamic data based on half-cell measurements by K. Kumaresan et al., + J. Electrochem. Soc. 155, A164-A171 (2008) + + Lithium cobalt oxide (cathode) + Thermodynamic data based on half-cell measurements by K. Kumaresan et al., + J. Electrochem. Soc. 155, A164-A171 (2008) + + Carbonate based electrolyte (electrolyte) + Solvent: Ethylene carbonate:Propylene carbonate (1:1 v/v) + Salt: 1M LiPF6 + + Interface phases + ================ + + Graphite/electrolyte interface (edge_anode_electrolyte) + Species and site density are dummy entries (as we do not consider surface- + adsorbed species) + + LCO/electrolyte interface (edge_cathode_electrolyte) + Species and site density are dummy entries (as we do not consider surface- + adsorbed species) + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:07 -0500 @@ -121,6 +170,14 @@ species: equation-of-state: model: constant-volume molar-volume: 34.80484581497797 cm^3/mol + note: |- + Lithium intercalated in graphite, MW: 79.0070 g/mol. + Note this species includes the carbon host matrix. + Molar enthalpy and entropy are set to 0 because the values given in the + BinarySolidSolutionTabulatedThermo class are used. + Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistry + and Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013) + (used to calculate species molar volume as molecular weight (MW)/density). - name: V[anode] composition: {C: 6} thermo: @@ -130,6 +187,14 @@ species: equation-of-state: model: constant-volume molar-volume: 31.74713656387665 cm^3/mol + note: |- + Vacancy in graphite, MW: 72.0660 g/mol. + Note this species includes the carbon host matrix. + Molar enthalpy and entropy are set to 0 because this is the reference species + for this phase. + Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistry + and Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013) + (used to calculate species molar volume as molecular weight (MW)/density). - name: Li[cathode] composition: {Li: 1, Co: 1, O: 2} thermo: @@ -139,6 +204,13 @@ species: equation-of-state: model: constant-volume molar-volume: 20.432776617954072 cm^3/mol + note: |- + Lithium cobalt oxide, MW: 97.8730 g/mol. + Note this species includes the cobalt oxide host matrix. + Molar enthalpy and entropy are set to 0 because the values given in the + BinarySolidSolutionTabulatedThermo class are used. + Density of LCO: 4790 kg/m3 (E.J. Cheng et al., J. Asian Ceramic Soc. 5, 113, + 2017) (used to calculate species molar volume as molecular weight/density). - name: V[cathode] composition: {Co: 1, O: 2} thermo: @@ -148,6 +220,13 @@ species: equation-of-state: model: constant-volume molar-volume: 18.983716075156575 cm^3/mol + note: |- + Vacancy in the cobalt oxide, MW: 90.9320 g/mol. + Note this species includes the cobalt oxide host matrix. + Molar enthalpy and entropy are set to 0 because this is the reference species + for this phase. + Density of LCO: 4790 kg/m3 (E.J. Cheng et al., J. Asian Ceramic Soc. 5, 113, + 2017) (used to calculate species molar volume as molecular weight/density). - name: C3H4O3[elyt] composition: {C: 3, H: 4, O: 3} thermo: @@ -157,6 +236,12 @@ species: equation-of-state: model: constant-volume molar-volume: 69.89126984126985 cm^3/mol + note: |- + Ethylene carbonate, MW: 88.0630 g/mol + Density of electrolyte: 1260 kg/m3 (used to calculate species molar volume + as molecular weight (MW)/density) + Molar enthalpy and entropy set to zero (dummy entries as this species does + not participate in chemical reactions) - name: C4H6O3[elyt] composition: {C: 4, H: 6, O: 3} thermo: @@ -166,6 +251,12 @@ species: equation-of-state: model: constant-volume molar-volume: 81.02365079365079 cm^3/mol + note: |- + Propylene carbonate, MW: 102.0898 g/mol + Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume + as molecular weight (MW)/density) + Molar enthalpy and entropy set to zero (dummy entries as this species does + not participate in chemical reactions) - name: Li+[elyt] composition: {Li: 1, E: -1} thermo: @@ -175,6 +266,12 @@ species: equation-of-state: model: constant-volume molar-volume: 5.508297619047619 cm^3/mol + note: |- + Lithium ion, MW: 6.940455 g/mol + Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume + as molecular weight (MW)/density) + Molar enthalpy and entropy taken from Li+(aq) from P. Atkins "Physical + Chemistry", Wiley-VCH (2006) - name: PF6-[elyt] composition: {P: 1, F: 6, E: 1} thermo: @@ -184,18 +281,29 @@ species: equation-of-state: model: constant-volume molar-volume: 115.05138492063492 cm^3/mol + note: |- + Hexafluorophosphate ion, MW: 144.964745 g/mol + Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume + as molecular weight (MW)/density) + Molar enthalpy and entropy set to zero (dummy entries as this species does + not participate in chemical reactions) - name: electron composition: {E: 1} thermo: model: constant-cp h0: 0.0 kJ/mol s0: 0.0 J/mol/K + note: |- + Electron, MW: 0.000545 g/mol + Molar enthalpy and entropy set to zero (dummy entries because chemical + potential is set to zero for a "metal" phase) - name: (dummy) composition: {} thermo: model: constant-cp h0: 0.0 kJ/mol s0: 0.0 J/mol/K + note: Dummy species (needed for defining the interfaces) edge_anode_electrolyte-reactions: - equation: Li+[elyt] + V[anode] + electron <=> Li[anode] # Reaction 1 diff --git a/data/methane_pox_on_pt.yaml b/data/methane_pox_on_pt.yaml index 2236e578e1..2adf654846 100644 --- a/data/methane_pox_on_pt.yaml +++ b/data/methane_pox_on_pt.yaml @@ -1,3 +1,30 @@ +description: |- + SURFACE MECHANISM OF POX of CH4 on PT wire gauze + + *********************************************************************** + **** * + **** CH4-O2 SURFACE MECHANISM ON PT * + **** * + **** Version 1.0 Spring 2005 * + **** * + **** Raul Quiceno, Olaf Deutschmann, IWR, Heidelberg University, * + **** Germany * + **** Contact: mail@detchem.com (O. Deutschmann) * + **** * + **** Reference: * + **** R. Quiceno, J. Perez-Ramyrez, J. Warnatz, O. Deutschmann. * + **** Appl. Catal. A: General (2006) * + **** www.detchem.com/mechanisms * + **** * + **** * + **** The kinetic data of the backward reactions of * + **** reactions in Section 3 are calculated * + **** from thermodynamics (k_b = k_f /K) * + **** * + **** Surface site density: 2.72E-9 mol/cm**2 * + **** * + ----------------------------------------------------------------------- + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:07 -0500 diff --git a/data/nDodecane_Reitz.yaml b/data/nDodecane_Reitz.yaml index 5107dead4e..2b6c8a9780 100644 --- a/data/nDodecane_Reitz.yaml +++ b/data/nDodecane_Reitz.yaml @@ -1,3 +1,17 @@ +description: |- + Real gas n-dodecane-PAH mechanism. + + Mechanism reported in ‘Development of a reduced n-dodecane-PAH mechanism and its + Application for n-dodecane Soot Predictions’. Hu Wang, Youngchul Ra, Ming Jia + and Rolf. D. Reitz. Fuel 136 (2014), p 25-36. doi:10.1016/j.fuel.2014.07.028 + + 100 species and 432 reactions + + Redlich-Kwong coefficients are based on tabulated critical properties or + estimated according to the method of Joback and Reid, "Estimation of pure- + component properties from group-contributions," Chem. Eng. Comm. 57 (1987) + 233-243 + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:08 -0500 diff --git a/data/nasa.yaml b/data/nasa.yaml index 9cfd03167a..d89de241a4 100644 --- a/data/nasa.yaml +++ b/data/nasa.yaml @@ -1,3 +1,16 @@ +description: |- + This is the NASA thermodynamic database, which is available for download + from http://www.galcit.caltech.edu/EDL/public/thermo.html. The original + sources are + + S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex + Chemical Equilibrium Composition, Rocket Performance, Incident and + Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. + + B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating + Thermodynamic and Transport Properties of Individual Species", NASA + Report TM-4513, October 1993. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:09 -0500 diff --git a/data/nasa_condensed.yaml b/data/nasa_condensed.yaml index 907f574e13..c8b873b8b3 100644 --- a/data/nasa_condensed.yaml +++ b/data/nasa_condensed.yaml @@ -1,3 +1,17 @@ +description: |- + This file contains data for condensed phase species from the NASA + thermodynamic database, which is available for download from + https://shepherd.caltech.edu/EDL/PublicResources/sdt/thermo.html. + The original sources are + + S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex + Chemical Equilibrium Composition, Rocket Performance, Incident and + Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. + + B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating + Thermodynamic and Transport Properties of Individual Species", NASA + Report TM-4513, October 1993. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:11 -0500 diff --git a/data/nasa_gas.yaml b/data/nasa_gas.yaml index 9d3208756e..d98f34697b 100644 --- a/data/nasa_gas.yaml +++ b/data/nasa_gas.yaml @@ -1,3 +1,17 @@ +description: |- + This file contains data for gas phase species from the NASA thermodynamic + database, which is available for download from + https://shepherd.caltech.edu/EDL/PublicResources/sdt/thermo.html. + The original sources are + + S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex + Chemical Equilibrium Composition, Rocket Performance, Incident and + Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. + + B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating + Thermodynamic and Transport Properties of Individual Species", NASA + Report TM-4513, October 1993. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:12 -0500 diff --git a/data/ohn.yaml b/data/ohn.yaml index 5f7a0c043e..06c7c00d81 100644 --- a/data/ohn.yaml +++ b/data/ohn.yaml @@ -1,3 +1,5 @@ +description: This definition extracts the O/H/N submechanism from GRI-Mech 3.0 + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:14 -0500 diff --git a/data/ptcombust.yaml b/data/ptcombust.yaml index 8b440b9468..5a8daf0b26 100644 --- a/data/ptcombust.yaml +++ b/data/ptcombust.yaml @@ -1,3 +1,27 @@ +description: |- + see https://www.detchem.com/mechanisms for + more about this mechanism + + ---------------------------------------------------------------------! + *********************************************************************** + **** * + **** CH4-O2 SURFACE MECHANISM ON PT * + **** * + **** Version 1.2 November 1995 * + **** * + **** O. Deutschmann, IWR, Heidelberg University, Germany * + **** * + **** Kinetic data: * + **** k = A * T**b * exp (-Ea/RT) A b Ea * + **** (cm,mol,s) - J/mol * + **** * + **** * + *********************************************************************** + + Ref:- 1.) Deutschman et al., 26th Symp. (Intl.) on Combustion, 1996 + pp. 1747-1754 + ----------------------------------------------------------------------- + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:14 -0500 diff --git a/data/silane.yaml b/data/silane.yaml index fee261c73d..1a816cbc27 100644 --- a/data/silane.yaml +++ b/data/silane.yaml @@ -1,3 +1,7 @@ +description: |- + Source unknown. Data originially added by Dave Goodwin in an early + version of Cantera. + generator: ck2yaml input-files: [silane.inp] cantera-version: 2.5.0a3 diff --git a/data/silicon.yaml b/data/silicon.yaml index e5e6056ac3..3f39bfa934 100644 --- a/data/silicon.yaml +++ b/data/silicon.yaml @@ -1,3 +1,17 @@ +description: |- + This file contains data for crystalline silicon from the NASA thermodynamic + database, which is available for download from + https://shepherd.caltech.edu/EDL/PublicResources/sdt/thermo.html. The + original sources are + + S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex + Chemical Equilibrium Composition, Rocket Performance, Incident and + Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. + + B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating + Thermodynamic and Transport Properties of Individual Species", NASA + Report TM-4513, October 1993. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:14 -0500 diff --git a/data/silicon_carbide.yaml b/data/silicon_carbide.yaml index 1906517501..ca636bd389 100644 --- a/data/silicon_carbide.yaml +++ b/data/silicon_carbide.yaml @@ -1,3 +1,17 @@ +description: |- + This file contains data for silicon carbide from the NASA thermodynamic + database, which is available for download from + https://shepherd.caltech.edu/EDL/PublicResources/sdt/thermo.html. The + original sources are + + S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex + Chemical Equilibrium Composition, Rocket Performance, Incident and + Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. + + B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating + Thermodynamic and Transport Properties of Individual Species", NASA + Report TM-4513, October 1993. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:14 -0500 diff --git a/data/sofc.yaml b/data/sofc.yaml index a39c8d95fc..cbe0b95e7c 100644 --- a/data/sofc.yaml +++ b/data/sofc.yaml @@ -1,3 +1,85 @@ +description: |- + This is a an example input file that defines models for phases and + interfaces that could be used, for example, to simulate a solid + oxide fuel cell. Note, however, that reaction rate coefficients and + species thermochemistry ARE NOT REAL VALUES - they are chosen only + for the purposes of this example. + + Defines bulk (i.e., 3D) phases - a gas, a metal, and an oxide. + The gas contains only the minimum number of species needed to model + operation on hydrogen. The species definitions are imported from + gri30.yaml. The initial composition is set to hydrogen + 5% water, but + usually this is reset in the program importing this definition. + + The 'metal' phase will be used for the electrodes. All we need is + a source/sink for electrons, so we define this phase as only + containing electrons. Note that the 'metal' entry type requires + specifying a density, but it is not used in this simulation and + therefore is arbitrary. + + The electron is set to have zero enthalpy and entropy. Therefore, + the chemical potential of the electron is zero, and the + electrochemical potential is simply -F * phi, where phi is the + electric potential of the metal. Note that this simple model is + adequate only because all we require is a reservoir for electrons; + if we wanted to do anything more complex, like carry out energy or + charge balances on the metal, then we would require a more complex + model. Note that there is no work function for this metal. + + Note: the "const_cp" species thermo model is used throughout this + file (with the exception of the gaseous species, which use NASA + polynomials imported from gri30.cti). The const_cp model assumes a + constant specific heat, which by default is zero. Parameters that + can be specified are cp0, t0, h0, and s0. If omitted, t0 = 300 K, h0 + = 0, and s0 = 0. The thermo properties are computed as follows: h = + h0 + cp0*(t - t0), s = s0 + cp0*ln(t/t0). For work at a single + temperature, it is sufficient to specify only h0. + + The 'oxide_bulk' phase is a very simple model for the bulk phase. We only + consider the oxygen sublattice. The only species we define are a + lattice oxygen, and an oxygen vacancy. Again, the density is a + required input, but is not used here, so may be set arbitrarily. + + The vacancy will be modeled as truly vacant - it contains no atoms, + has no charge, and has zero enthalpy and entropy. This is different + from the usual convention in which the vacancy properties are are + expressed relative to the perfect crystal lattice. For example, in + the usual convention, an oxygen vacancy has charge +2. But the + convention we will use is that an oxygen ion has charge -2, and a + vacancy has charge 0. It all works out the same, as long as we are + consistent. + + The surface of a bulk phase must be treated like a separate phase, with its + own set of species. In the 'metal_surface' phase we define the model for the + metal surface. + + We allow the following species: + (m) - an empty metal site + H(m) - a chemisorbed H atom + O(m) - a chemisorbed O atom + OH(m) - a chemisorbed hydroxl + H2O(m) - a physisorbed water molecule + + Notes: + 1. The site density is in mol/cm2, since no units are specified and + 'mol' and 'cm' were specified in the units directive below as the + units for quantity and length, respectively. + 2. The 'reactions' field specifies that all reaction entries in this file + that have are in the 'metal_surface-reactions' field are reactions belonging + to this surface mechanism. + + On the oxide surface, we consider four species: + 1. (ox) - a surface vacancy + 2. O''(ox) - a surface oxygen with charge -2 + 3. OH'(ox) - a surface hydroxyl with charge -1 + 4. H2O(ox) - physisorbed neutral water + + The 'tpb' phase is th etriple phase boundary between the metal, oxide, and gas. A + single species is specified, but it is not used, since all reactions + only involve species on either side of the tpb. Note that the site + density is in mol/cm. But since no reactions involve TPB species, + this parameter is unused. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:15 -0500 @@ -75,12 +157,14 @@ species: thermo: model: constant-cp h0: 0.0 kJ/mol + note: A bulk lattice vacancy - name: Ox composition: {O: 1, E: 2} thermo: model: constant-cp h0: -170.0 kJ/mol s0: 50.0 J/K/mol + note: A bulk lattice oxygen - name: (m) composition: {} thermo: @@ -117,18 +201,21 @@ species: model: constant-cp h0: -170.0 kJ/mol s0: 50.0 J/K/mol + note: An oxygen ion at the surface, with charge = -2 - name: OH'(ox) composition: {O: 1, H: 1, E: 1} thermo: model: constant-cp h0: -220.0 kJ/mol s0: 87.0 J/mol/K + note: An OH at the surface, with charge = -1 - name: (ox) composition: {} thermo: model: constant-cp h0: 0.0 kJ/mol s0: 0.0 J/mol/K + note: A surface vacancy in the oxygen sublattice - name: H2O(ox) composition: {H: 2, O: 1} thermo: @@ -139,7 +226,11 @@ species: composition: {} thermo: model: constant-cp + note: dummy species +# Surface reactions on the metal. We assume three dissociative +# adsorption reactions, and three reactions on the surface +# among adsorbates. All reactions are treated as reversible. metal_surface-reactions: - equation: H2 + (m) + (m) <=> H(m) + H(m) # Reaction 1 sticking-coefficient: {A: 0.1, b: 0, Ea: 0} @@ -161,16 +252,32 @@ metal_surface-reactions: rate-constant: {A: 5.0e+21, b: 0, Ea: 100.0} oxide_surface-reactions: +# This reaction represents the exchange of a surface oxygen vacancy and +# a subsurface vacancy. The concentration of subsurface vacancies is +# fixed by the doping level. If this reaction is given a large rate, +# then the surface vacancies will stay in equilibrium with the bulk +# vacancies. - equation: (ox) + Ox <=> VO** + O''(ox) # Reaction 7 id: oxide-vac rate-constant: {A: 5.0e+08, b: 0.0, Ea: 0.0} +# Desorption of physisorbed water. This is made fast. - equation: H2O(ox) <=> H2O + (ox) # Reaction 8 id: oxide-water rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0 kJ/mol} +# chemisorption of water as surface hydroxyls. In reality, this +# reaction would surely be activated and have a lower pre-exponential - equation: H2O(ox) + O''(ox) <=> OH'(ox) + OH'(ox) # Reaction 9 id: oxide-oh rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0 kJ/mol} +# Here we define two charge transfer reactions. Both reactions are +# reversible, and can be used to model either anodes or cathodes +# (although real anodes and cathodes would usually have different +# reaction mechanisms, except in a symmetric cell). + +# in this reaction, a proton from the metal crosses the TPB to the +# oxide surface to make a hydroxyl and deliver an electron to the +# metal. tpb-reactions: - equation: H(m) + O''(ox) <=> (m) + electron + OH'(ox) # Reaction 10 id: edge-f2 @@ -180,3 +287,14 @@ tpb-reactions: id: edge-f3 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 120.0} beta: 0.5 + +# this reaction is commented out, but you can explore its effects by +# uncommenting it. Be careful, if you are not solving for the OH' +# concentration that the system does not become overdetermined +# (i.e. impossible for all reactions to be simultaneously in +# equilibrium). If this happens, the wrong OCVs will result. + +# - equation: H(m) + OH'(ox) <=> H2O(ox) + (m) + electron +# id: edge-f +# rate-constant: {A: 5.0e+13, b: 0.0, Ea: 120.0} +# beta: 0.5 diff --git a/data/water.yaml b/data/water.yaml index 3bc19593d7..b6d8c236e6 100644 --- a/data/water.yaml +++ b/data/water.yaml @@ -1,3 +1,11 @@ +description: |- + These two phases represent pure, condensed phases of water. They are + modeled as being incompressible. Note that the liquid water phase + defined here is very different from the phase "water" in + liquidvapor.yaml, which uses an accurate liquid/vapor equation of + state. That one, however, cannot be used as a part of a multi-phase + mixture, while this one can. + generator: cti2yaml cantera-version: 2.5.0a3 date: Wed, 11 Dec 2019 16:59:15 -0500 From 2f251f4b765f8d2b23cc33847575fec2dc253a00 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Wed, 18 Dec 2019 09:43:53 -0800 Subject: [PATCH 09/11] [Cython] Set python_requires in setup.py --- interfaces/cython/setup.py.in | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/interfaces/cython/setup.py.in b/interfaces/cython/setup.py.in index c85e4b7766..e2ba11053b 100644 --- a/interfaces/cython/setup.py.in +++ b/interfaces/cython/setup.py.in @@ -59,7 +59,7 @@ setup( long_description=long_description, author="Raymond Speth", author_email="speth@mit.edu", - url="http://www.cantera.org", + url="https://cantera.org", packages = [ 'cantera', 'cantera.data', @@ -99,4 +99,5 @@ setup( 'cantera': ["@py_extension@", '*.pxd'], }, zip_safe=False, + python_requires=">=3.5", ) From 552e9126ae712d8b0460430a234dcc05ecb95963 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Wed, 18 Dec 2019 11:18:22 -0800 Subject: [PATCH 10/11] [YAML] Add deprecated field to YAML files and phases --- data/argon.yaml | 3 +++ data/gri30.yaml | 39 ++++++++++++++++++++++++++++++++ data/gri30_highT.yaml | 18 +++++++++++++++ src/base/AnyMap.cpp | 4 ++++ src/thermo/ThermoFactory.cpp | 7 ++++++ test/general/test_containers.cpp | 8 +++++++ test/thermo/thermoFromYaml.cpp | 8 +++++++ 7 files changed, 87 insertions(+) diff --git a/data/argon.yaml b/data/argon.yaml index 985390fb34..5f2e6067c4 100644 --- a/data/argon.yaml +++ b/data/argon.yaml @@ -8,6 +8,9 @@ date: Wed, 11 Dec 2019 16:59:05 -0500 input-files: [argon.cti] units: {length: cm, quantity: mol, activation-energy: cal/mol} +deprecated: >- + The file 'argon.yaml' is deprecated and will be removed after Cantera 2.5. + A nearly equivalent phase can be obtained from 'air.yaml'. phases: - name: argon diff --git a/data/gri30.yaml b/data/gri30.yaml index 8b23a0f794..5134571370 100644 --- a/data/gri30.yaml +++ b/data/gri30.yaml @@ -26,6 +26,45 @@ phases: kinetics: gas transport: mixture-averaged state: {T: 300.0, P: 1 atm} +- name: gri30_mix + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, + HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, + CH3CHO] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + deprecated: >- + The phase 'gri30_mix' in the file 'gri30.yaml' is deprecated and will be + removed after Cantera 2.5. The default phase 'gri30' now includes + mixture-averaged transport properties by default and should be preferred. + Please see the webpage at + https://github.com/Cantera/cantera/wiki/deprecate_gri30_phases for more + information. +- name: gri30_multi + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, + HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, + CH3CHO] + kinetics: gas + transport: multicomponent + state: {T: 300.0, P: 1 atm} + deprecated: >- + The phase 'gri30_multi' in the file 'gri30.yaml' is deprecated and will be + removed after Cantera 2.5. You can use multi-component diffusion by including + an optional argument to 'Solution': + Python: ct.Solution('gri30.yaml', transport_model='Multi') + MATLAB: Solution('gri30.yaml','gri30','Multi') + C++: newSolution("gri30.yaml", "gri30", "Multi") + Please see the webpage at + https://github.com/Cantera/cantera/wiki/deprecate_gri30_phases for more + information. species: - name: H2 diff --git a/data/gri30_highT.yaml b/data/gri30_highT.yaml index ab67c427c4..e76962fafe 100644 --- a/data/gri30_highT.yaml +++ b/data/gri30_highT.yaml @@ -29,6 +29,7 @@ phases: CH3CHO] kinetics: gas reactions: all + transport: mixture-averaged state: T: 300.0 P: 1.01325e+05 @@ -46,6 +47,13 @@ phases: state: T: 300.0 P: 1.01325e+05 + deprecated: >- + The phase 'gri30_mix' in the file 'gri30_highT.yaml' is deprecated and will be + removed after Cantera 2.5. The default phase 'gri30' now includes + mixture-averaged transport properties by default and should be preferred. + Please see the webpage at + https://github.com/Cantera/cantera/wiki/deprecate_gri30_phases for more + information. - name: gri30_multi thermo: ideal-gas elements: [O, H, C, N, Ar] @@ -60,6 +68,16 @@ phases: state: T: 300.0 P: 1.01325e+05 + deprecated: >- + The phase 'gri30_multi' in the file 'gri30_highT.yaml' is deprecated and will be + removed after Cantera 2.5. You can use multi-component diffusion by including + an optional argument to 'Solution': + Python: ct.Solution('gri30.yaml', transport_model='Multi') + MATLAB: Solution('gri30.yaml','gri30','Multi') + C++: newSolution("gri30.yaml", "gri30", "Multi") + Please see the webpage at + https://github.com/Cantera/cantera/wiki/deprecate_gri30_phases for more + information. species: - name: H2 diff --git a/src/base/AnyMap.cpp b/src/base/AnyMap.cpp index ec79ee0dd3..2c1d435ee1 100644 --- a/src/base/AnyMap.cpp +++ b/src/base/AnyMap.cpp @@ -867,6 +867,10 @@ AnyMap AnyMap::fromYamlFile(const std::string& name, } cache_item.first["__file__"] = fullName; + if (cache_item.first.hasKey("deprecated")) { + warn_deprecated(fullName, cache_item.first["deprecated"].asString()); + } + // Return a copy of the AnyMap return cache_item.first; } diff --git a/src/thermo/ThermoFactory.cpp b/src/thermo/ThermoFactory.cpp index 6eb1233ced..27818f15fb 100644 --- a/src/thermo/ThermoFactory.cpp +++ b/src/thermo/ThermoFactory.cpp @@ -451,6 +451,13 @@ void setupPhase(ThermoPhase& thermo, AnyMap& phaseNode, const AnyMap& rootNode) phaseNode["__file__"] = rootNode["__file__"]; } + if (phaseNode.hasKey("deprecated")) { + string msg = phaseNode["deprecated"].asString(); + string filename = phaseNode.getString("__file__", "unknown file"); + string method = fmt::format("{}/{}", filename, phaseNode["name"].asString()); + warn_deprecated(method, msg); + } + // Add elements if (phaseNode.hasKey("elements")) { if (phaseNode.getBool("skip-undeclared-elements", false)) { diff --git a/test/general/test_containers.cpp b/test/general/test_containers.cpp index 0591f50e26..d7a3ea3000 100644 --- a/test/general/test_containers.cpp +++ b/test/general/test_containers.cpp @@ -205,3 +205,11 @@ TEST(AnyMap, loadYaml) EXPECT_EQ(coeffs[0].size(), (size_t) 7); EXPECT_DOUBLE_EQ(coeffs[1][2], -8.280690600E-07); } + +TEST(AnyMap, loadDeprecatedYaml) +{ + // The deprecation warning in this file is turned into an + // error by make_deprecation_warnings_fatal() called in main() + // for the test suite. + EXPECT_THROW(AnyMap::fromYamlFile("argon.yaml"), CanteraError); +} diff --git a/test/thermo/thermoFromYaml.cpp b/test/thermo/thermoFromYaml.cpp index 4a84b8e04d..71a2366e0a 100644 --- a/test/thermo/thermoFromYaml.cpp +++ b/test/thermo/thermoFromYaml.cpp @@ -387,3 +387,11 @@ TEST(ThermoFromYaml, BinarySolutionTabulatedThermo) thermo->setMoleFractionsByName("Li[anode]: 0.55, V[anode]: 0.45"); EXPECT_NEAR(thermo->gibbs_mass(), -87066.246182649265, 1e-9); } + +TEST(ThermoFromYaml, DeprecatedPhase) +{ + // The deprecation warning in this file is turned into an + // error by make_deprecation_warnings_fatal() called in main() + // for the test suite. + EXPECT_THROW(newThermo("gri30.yaml", "gri30_mix"), CanteraError); +} From b72a6ca4ef1e8be0896d18ed5f2c957ce4de0ca6 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Sun, 29 Dec 2019 18:31:43 -0500 Subject: [PATCH 11/11] [Examples] Formatting changes Add requirements to all Python examples. Update formatting to resolve some PEP8 problems. --- .../examples/kinetics/extract_submechanism.py | 11 ++- .../examples/kinetics/mechanism_reduction.py | 8 +- .../examples/kinetics/reaction_path.py | 4 +- .../cantera/examples/multiphase/adiabatic.py | 6 +- .../examples/multiphase/plasma_equilibrium.py | 8 +- .../examples/onedim/adiabatic_flame.py | 7 +- .../cantera/examples/onedim/burner_flame.py | 7 +- .../examples/onedim/burner_ion_flame.py | 6 +- .../examples/onedim/diffusion_flame.py | 5 +- .../examples/onedim/diffusion_flame_batch.py | 22 +++--- .../onedim/diffusion_flame_extinction.py | 15 ++-- .../cantera/examples/onedim/flame_fixed_T.py | 4 +- .../examples/onedim/flamespeed_sensitivity.py | 3 +- .../examples/onedim/ion_burner_flame.py | 6 +- .../cantera/examples/onedim/ion_free_flame.py | 5 +- .../onedim/premixed_counterflow_flame.py | 4 +- .../onedim/premixed_counterflow_twin_flame.py | 29 ++++--- .../examples/onedim/stagnation_flame.py | 7 +- .../examples/reactors/NonIdealShockTube.py | 79 ++++++++++--------- .../cantera/examples/reactors/combustor.py | 6 +- .../cantera/examples/reactors/custom.py | 3 + .../examples/reactors/fuel_injection.py | 8 +- .../cantera/examples/reactors/ic_engine.py | 27 ++++--- .../cython/cantera/examples/reactors/mix1.py | 2 + .../examples/reactors/periodic_cstr.py | 23 +++--- .../cython/cantera/examples/reactors/pfr.py | 5 +- .../cantera/examples/reactors/piston.py | 29 ++++--- .../cantera/examples/reactors/reactor1.py | 16 ++-- .../cantera/examples/reactors/reactor2.py | 29 +++---- .../cantera/examples/reactors/sensitivity1.py | 23 +++--- .../cantera/examples/reactors/surf_pfr.py | 9 ++- .../surface_chemistry/catalytic_combustion.py | 8 +- .../examples/surface_chemistry/diamond_cvd.py | 12 +-- .../examples/surface_chemistry/sofc.py | 30 ++++--- .../cantera/examples/thermo/isentropic.py | 12 +-- .../cython/cantera/examples/thermo/mixing.py | 2 + .../cantera/examples/thermo/sound_speed.py | 2 + .../cantera/examples/transport/dusty_gas.py | 6 +- .../transport/multiprocessing_viscosity.py | 8 ++ interfaces/cython/cantera/liquidvapor.py | 26 +++--- interfaces/cython/cantera/test/test_onedim.py | 8 +- samples/f77/ctlib.f | 7 +- samples/f77/demo.f | 6 +- samples/f77/isentropic.f | 3 - samples/f90/demo.f90 | 1 - samples/matlab/equil.m | 12 ++- samples/matlab/flame.m | 3 - samples/matlab/flame1.m | 2 +- samples/matlab/flame2.m | 6 +- samples/matlab/ignite.m | 6 +- samples/matlab/ignite_hp.m | 1 - samples/matlab/ignite_uv.m | 1 - samples/matlab/lithium_ion_battery.m | 2 +- samples/matlab/prandtl1.m | 3 - samples/matlab/prandtl2.m | 3 - samples/matlab/rankine.m | 9 +-- samples/matlab/reactor1.m | 10 ++- samples/matlab/reactor2.m | 6 +- samples/matlab/surfreactor.m | 14 +++- samples/matlab/tut2.m | 2 +- samples/matlab/tut4.m | 8 +- samples/matlab/tut5.m | 2 +- samples/matlab/tut7.m | 4 +- 63 files changed, 356 insertions(+), 285 deletions(-) diff --git a/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py b/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py index 17d3818633..aa52aefea0 100644 --- a/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py +++ b/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py @@ -6,11 +6,12 @@ To test the submechanism, a premixed CO/H2 flame is simulated using the original mechanism and the submechanism, which demonstrates that the submechanism contains all of the important species and reactions. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ from timeit import default_timer import cantera as ct -import numpy as np import matplotlib.pyplot as plt all_species = ct.Species.listFromFile('gri30.yaml') @@ -22,7 +23,7 @@ if 'C' in comp and 'H' in comp: # Exclude all hydrocarbon species continue - if 'N' in comp and comp != {'N':2}: + if 'N' in comp and comp != {'N': 2}: # Exclude all nitrogen compounds except for N2 continue if 'Ar' in comp: @@ -54,19 +55,21 @@ gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics', species=species, reactions=reactions) + def solve_flame(gas): gas.TPX = 373, 0.05*ct.one_atm, 'H2:0.4, CO:0.6, O2:1, N2:3.76' # Create the flame simulation object sim = ct.CounterflowPremixedFlame(gas=gas, width=0.2) - sim.reactants.mdot = 0.12 # kg/m^2/s - sim.products.mdot = 0.06 # kg/m^2/s + sim.reactants.mdot = 0.12 # kg/m^2/s + sim.products.mdot = 0.06 # kg/m^2/s sim.set_refine_criteria(ratio=3, slope=0.1, curve=0.2) sim.solve(0, auto=True) return sim + t1 = default_timer() sim1 = solve_flame(gas1) t2 = default_timer() diff --git a/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py b/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py index dc1039eb36..e3ef4d0ec8 100644 --- a/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py +++ b/interfaces/cython/cantera/examples/kinetics/mechanism_reduction.py @@ -11,6 +11,8 @@ and the associated species, and run the simulations again with these mechanisms to see whether the reduced mechanisms with a certain number of species are able to adequately simulate the ignition delay problem. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct @@ -44,8 +46,8 @@ R = sorted(zip(Rmax, gas.reactions()), key=lambda x: -x[0]) # Test reduced mechanisms with different numbers of reactions -C = plt.cm.winter(np.linspace(0,1,5)) -for i,N in enumerate([40,50,60,70,80]): +C = plt.cm.winter(np.linspace(0, 1, 5)) +for i, N in enumerate([40, 50, 60, 70, 80]): # Get the N most active reactions reactions = [r[1] for r in R[:N]] @@ -77,7 +79,7 @@ tt.append(1000 * t) TT.append(r.T) - plt.plot(tt,TT, lw=2, color=C[i], + plt.plot(tt, TT, lw=2, color=C[i], label='K={0}, R={1}'.format(gas2.n_species, N)) plt.xlabel('Time (ms)') plt.ylabel('Temperature (K)') diff --git a/interfaces/cython/cantera/examples/kinetics/reaction_path.py b/interfaces/cython/cantera/examples/kinetics/reaction_path.py index fdcd2f74cb..629ffda619 100644 --- a/interfaces/cython/cantera/examples/kinetics/reaction_path.py +++ b/interfaces/cython/cantera/examples/kinetics/reaction_path.py @@ -3,8 +3,10 @@ This script uses Graphviz to generate an image. You must have Graphviz installed and the program 'dot' must be on your path for this example to work. -Graphviz can be obtained from http://www.graphviz.org/ or (possibly) installed +Graphviz can be obtained from https://www.graphviz.org/ or (possibly) installed using your operating system's package manager. + +Requires: cantera >= 2.5.0 """ import os diff --git a/interfaces/cython/cantera/examples/multiphase/adiabatic.py b/interfaces/cython/cantera/examples/multiphase/adiabatic.py index 7671b96dc6..92b9008824 100644 --- a/interfaces/cython/cantera/examples/multiphase/adiabatic.py +++ b/interfaces/cython/cantera/examples/multiphase/adiabatic.py @@ -1,6 +1,8 @@ """ Adiabatic flame temperature and equilibrium composition for a fuel/air mixture as a function of equivalence ratio, including formation of solid carbon. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct @@ -35,7 +37,7 @@ # create some arrays to hold the data tad = np.zeros(npoints) -xeq = np.zeros((mix.n_species,npoints)) +xeq = np.zeros((mix.n_species, npoints)) for i in range(npoints): # set the gas state @@ -51,7 +53,7 @@ tad[i] = mix.T print('At phi = {0:12.4g}, Tad = {1:12.4g}'.format(phi[i], tad[i])) - xeq[:,i] = mix.species_moles + xeq[:, i] = mix.species_moles # write output CSV file for importing into Excel csv_file = 'adiabatic.csv' diff --git a/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py b/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py index db3be2275e..57cc29620f 100644 --- a/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py +++ b/interfaces/cython/cantera/examples/multiphase/plasma_equilibrium.py @@ -1,6 +1,8 @@ """ An equilibrium example with charged species in the gas phase and multiple condensed phases. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct @@ -11,9 +13,9 @@ # as incompressible stoichiometric substances. See file KOH.yaml for more # information. phases = ct.import_phases('KOH.yaml', ['K_solid', 'K_liquid', 'KOH_a', 'KOH_b', - 'KOH_liquid', 'K2O2_solid', 'K2O_solid', - 'KO2_solid', 'ice', 'liquid_water', - 'KOH_plasma']) + 'KOH_liquid', 'K2O2_solid', 'K2O_solid', + 'KO2_solid', 'ice', 'liquid_water', + 'KOH_plasma']) # create the Mixture object from the list of phases mix = ct.Mixture(phases) diff --git a/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py b/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py index 062e4f91bd..5c3b3f9f4d 100644 --- a/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py +++ b/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py @@ -1,10 +1,11 @@ """ A freely-propagating, premixed hydrogen flat flame with multicomponent transport properties. + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np # Simulation parameters p = ct.one_atm # pressure [Pa] @@ -34,10 +35,10 @@ # Solve with multi-component transport properties f.transport_model = 'Multi' -f.solve(loglevel) # don't use 'auto' on subsequent solves +f.solve(loglevel) # don't use 'auto' on subsequent solves f.show_solution() print('multicomponent flamespeed = {0:7f} m/s'.format(f.u[0])) -f.save('h2_adiabatic.xml','multi', 'solution with multicomponent transport') +f.save('h2_adiabatic.xml', 'multi', 'solution with multicomponent transport') # write the velocity, temperature, density, and mole fractions to a CSV file f.write_csv('h2_adiabatic.csv', quiet=False) diff --git a/interfaces/cython/cantera/examples/onedim/burner_flame.py b/interfaces/cython/cantera/examples/onedim/burner_flame.py index 03d0ef06f1..afc9cdea3f 100644 --- a/interfaces/cython/cantera/examples/onedim/burner_flame.py +++ b/interfaces/cython/cantera/examples/onedim/burner_flame.py @@ -1,15 +1,16 @@ """ A burner-stabilized lean premixed hydrogen-oxygen flame at low pressure. + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np p = 0.05 * ct.one_atm tburner = 373.0 mdot = 0.06 reactants = 'H2:1.5, O2:1, AR:7' # premixed gas composition -width = 0.5 # m +width = 0.5 # m loglevel = 1 # amount of diagnostic output (0 to 5) gas = ct.Solution('h2o2.yaml') @@ -25,7 +26,7 @@ f.save('h2_burner_flame.xml', 'mix', 'solution with mixture-averaged transport') f.transport_model = 'Multi' -f.solve(loglevel) # don't use 'auto' on subsequent solves +f.solve(loglevel) # don't use 'auto' on subsequent solves f.show_solution() f.save('h2_burner_flame.xml', 'multi', 'solution with multicomponent transport') diff --git a/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py b/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py index 4e73e59d7c..5551ff8cd4 100644 --- a/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py +++ b/interfaces/cython/cantera/examples/onedim/burner_ion_flame.py @@ -1,14 +1,15 @@ """ A burner-stabilized lean premixed hydrogen-oxygen flame at low pressure. + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np p = ct.one_atm tburner = 600.0 reactants = 'CH4:1.0, O2:2.0, N2:7.52' # premixed gas composition -width = 0.5 # m +width = 0.5 # m loglevel = 1 # amount of diagnostic output (0 to 5) gas = ct.Solution('gri30_ion.yaml') @@ -26,4 +27,3 @@ f.save('CH4_burner_flame.xml', 'mix', 'solution with mixture-averaged transport') f.write_csv('CH4_burner_flame.csv', quiet=False) - diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame.py index c368d9c69b..dbdd9df680 100644 --- a/interfaces/cython/cantera/examples/onedim/diffusion_flame.py +++ b/interfaces/cython/cantera/examples/onedim/diffusion_flame.py @@ -1,9 +1,10 @@ """ An opposed-flow ethane/air diffusion flame + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct -import numpy as np import matplotlib.pyplot as plt # Input parameters @@ -16,7 +17,7 @@ comp_o = 'O2:0.21, N2:0.78, AR:0.01' # air composition comp_f = 'C2H6:1' # fuel composition -width = 0.02 # Distance between inlets is 2 cm +width = 0.02 # Distance between inlets is 2 cm loglevel = 1 # amount of diagnostic output (0 to 5) diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py index ddb32dc42d..311b7dfb91 100644 --- a/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py +++ b/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This file is part of Cantera. See License.txt in the top-level directory or # at https://cantera.org/license.txt for license and copyright information. @@ -14,14 +12,18 @@ This example can, for example, be used to iterate to a counterflow diffusion flame to an awkward pressure and strain rate, or to create the basis for a flamelet table. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ -import cantera as ct import numpy as np import os +import cantera as ct +import matplotlib.pyplot as plt + -class FlameExtinguished(Exception): +class FlameExtinguished(Exception): pass @@ -37,7 +39,7 @@ class FlameExtinguished(Exception): reaction_mechanism = 'h2o2.yaml' gas = ct.Solution(reaction_mechanism) -width = 18e-3 # 18mm wide +width = 18e-3 # 18mm wide f = ct.CounterflowDiffusionFlame(gas, width=width) # Define the operating pressure and boundary conditions @@ -186,12 +188,10 @@ def interrupt_extinction(t): # PART 4: PLOT SOME FIGURES -import matplotlib.pyplot as plt - fig1 = plt.figure() fig2 = plt.figure() -ax1 = fig1.add_subplot(1,1,1) -ax2 = fig2.add_subplot(1,1,1) +ax1 = fig1.add_subplot(1, 1, 1) +ax2 = fig2.add_subplot(1, 1, 1) p_selected = p_range[::7] for p in p_selected: @@ -218,8 +218,8 @@ def interrupt_extinction(t): fig3 = plt.figure() fig4 = plt.figure() -ax3 = fig3.add_subplot(1,1,1) -ax4 = fig4.add_subplot(1,1,1) +ax3 = fig3.add_subplot(1, 1, 1) +ax4 = fig4.add_subplot(1, 1, 1) n_selected = range(1, n, 5) for n in n_selected: file_name = 'strain_loop_{0:02d}.xml'.format(n) diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py index 2855d1ee4d..1183f2a8c7 100644 --- a/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py +++ b/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This file is part of Cantera. See License.txt in the top-level directory or # at https://cantera.org/license.txt for license and copyright information. @@ -10,12 +8,16 @@ The tutorial makes use of the scaling rules derived by Fiala and Sattelmayer (doi:10.1155/2014/484372). Please refer to this publication for a detailed explanation. Also, please don't forget to cite it if you make use of it. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ -import cantera as ct import numpy as np import os +import cantera as ct +import matplotlib.pyplot as plt + # Create directory for output data files data_directory = 'diffusion_flame_extinction_data/' if not os.path.exists(data_directory): @@ -28,7 +30,7 @@ reaction_mechanism = 'h2o2.yaml' gas = ct.Solution(reaction_mechanism) -width = 18.e-3 # 18mm wide +width = 18.e-3 # 18mm wide f = ct.CounterflowDiffusionFlame(gas, width=width) # Define the operating pressure and boundary conditions @@ -133,8 +135,8 @@ break else: # Procedure if flame extinguished but abortion criterion is not satisfied - print('Flame extinguished at n = {0}. Restoring n = {1} with alpha = {2}'.format( - n, n_last_burning, alpha[n_last_burning])) + print('Flame extinguished at n = {0}. Restoring n = {1} with ' + 'alpha = {2}'.format(n, n_last_burning, alpha[n_last_burning])) # Reduce relative strain rate increase delta_alpha = delta_alpha / delta_alpha_factor # Restore last burning solution @@ -157,7 +159,6 @@ f.strain_rate('stoichiometric', fuel='H2'))) # Plot the maximum temperature over the maximum axial velocity gradient -import matplotlib.pyplot as plt plt.figure() plt.semilogx(a_max, T_max) plt.xlabel(r'$a_{max}$ [1/s]') diff --git a/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py b/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py index 178dbd2ac6..cc86158984 100644 --- a/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py +++ b/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py @@ -1,6 +1,8 @@ """ A burner-stabilized, premixed methane/air flat flame with multicomponent transport properties and a specified temperature profile. + +Requires: cantera >= 2.5.0 """ import cantera as ct @@ -14,7 +16,7 @@ comp = 'CH4:0.65, O2:1, N2:3.76' # premixed gas composition # The solution domain is chosen to be 1 cm -width = 0.01 # m +width = 0.01 # m loglevel = 1 # amount of diagnostic output (0 to 5) refine_grid = True # 'True' to enable refinement diff --git a/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py b/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py index 08fe151deb..a4ee73601e 100644 --- a/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py +++ b/interfaces/cython/cantera/examples/onedim/flamespeed_sensitivity.py @@ -2,10 +2,11 @@ Sensitivity analysis for a freely-propagating, premixed methane-air flame. Computes the sensitivity of the laminar flame speed with respect to each reaction rate constant. + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np # Simulation parameters p = ct.one_atm # pressure [Pa] diff --git a/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py b/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py index 8e665b49f1..f38e91bbc1 100644 --- a/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py +++ b/interfaces/cython/cantera/examples/onedim/ion_burner_flame.py @@ -1,14 +1,15 @@ """ A burner-stabilized premixed methane-air flame with charged species. + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np p = ct.one_atm tburner = 600.0 reactants = 'CH4:1.0, O2:2.0, N2:7.52' # premixed gas composition -width = 0.5 # m +width = 0.5 # m loglevel = 1 # amount of diagnostic output (0 to 5) gas = ct.Solution('gri30_ion.yaml') @@ -26,4 +27,3 @@ f.save('CH4_burner_flame.xml', 'mix', 'solution with mixture-averaged transport') f.write_csv('CH4_burner_flame.csv', quiet=False) - diff --git a/interfaces/cython/cantera/examples/onedim/ion_free_flame.py b/interfaces/cython/cantera/examples/onedim/ion_free_flame.py index 3ed51b516a..0ab8fc12df 100644 --- a/interfaces/cython/cantera/examples/onedim/ion_free_flame.py +++ b/interfaces/cython/cantera/examples/onedim/ion_free_flame.py @@ -1,9 +1,10 @@ """ A freely-propagating, premixed methane-air flat flame with charged species. + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np # Simulation parameters p = ct.one_atm # pressure [Pa] @@ -12,7 +13,7 @@ width = 0.05 # m loglevel = 1 # amount of diagnostic output (0 to 8) -# IdealGasMix object used to compute mixture properties, set to the state of the +# Solution object used to compute mixture properties, set to the state of the # upstream fuel-air mixture gas = ct.Solution('gri30_ion.yaml') gas.TPX = Tin, p, reactants diff --git a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py index 7dd1649c07..3f9cb60c94 100644 --- a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py +++ b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py @@ -3,6 +3,8 @@ This script simulates a lean hydrogen-oxygen flame stabilized in a strained flowfield, with an opposed flow consisting of equilibrium products. + +Requires: cantera >= 2.5.0 """ import cantera as ct @@ -15,7 +17,7 @@ rxnmech = 'h2o2.yaml' # reaction mechanism file comp = 'H2:1.6, O2:1, AR:7' # premixed gas composition -width = 0.2 # m +width = 0.2 # m loglevel = 1 # amount of diagnostic output (0 to 5) # Set up the problem diff --git a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py index 787a5c2be6..3bf8d05bf5 100644 --- a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py +++ b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_twin_flame.py @@ -4,12 +4,15 @@ Simulate two counter-flow jets of reactants shooting into each other. This simulation differs from the similar premixed_counterflow_flame.py example as the latter simulates a jet of reactants shooting into products. + +Requires: cantera >= 2.5.0 """ import cantera as ct import numpy as np import sys + # Differentiation function for data that has variable grid spacing Used here to # compute normal strain-rate def derivative(x, y): @@ -23,6 +26,7 @@ def derivative(x, y): return dydx + def computeStrainRates(oppFlame): # Compute the derivative of axial velocity to obtain normal strain rate strainRates = derivative(oppFlame.grid, oppFlame.u) @@ -38,6 +42,7 @@ def computeStrainRates(oppFlame): return strainRates, strainRatePoint, K + def computeConsumptionSpeed(oppFlame): Tb = max(oppFlame.T) @@ -46,11 +51,12 @@ def computeConsumptionSpeed(oppFlame): integrand = oppFlame.heat_release_rate/oppFlame.cp - I = np.trapz(integrand, oppFlame.grid) - Sc = I/(Tb - Tu)/rho_u + total_heat_release = np.trapz(integrand, oppFlame.grid) + Sc = total_heat_release/(Tb - Tu)/rho_u return Sc + # This function is called to run the solver def solveOpposedFlame(oppFlame, massFlux=0.12, loglevel=1, ratio=2, slope=0.3, curve=0.3, prune=0.05): @@ -73,30 +79,31 @@ def solveOpposedFlame(oppFlame, massFlux=0.12, loglevel=1, return np.max(oppFlame.T), K, strainRatePoint + # Select the reaction mechanism gas = ct.Solution('gri30.yaml') # Create a CH4/Air premixed mixture with equivalence ratio=0.75, and at room # temperature and pressure. -gas.set_equivalence_ratio(0.75, 'CH4', {'O2':1.0, 'N2':3.76}) +gas.set_equivalence_ratio(0.75, 'CH4', {'O2': 1.0, 'N2': 3.76}) gas.TP = 300, ct.one_atm # Set the velocity -axial_velocity = 2.0 # in m/s +axial_velocity = 2.0 # in m/s # Domain half-width of 2.5 cm, meaning the whole domain is 5 cm wide width = 0.025 # Done with initial conditions # Compute the mass flux, as this is what the Flame object requires -massFlux = gas.density * axial_velocity # units kg/m2/s +massFlux = gas.density * axial_velocity # units kg/m2/s # Create the flame object oppFlame = ct.CounterflowTwinPremixedFlame(gas, width=width) # Uncomment the following line to use a Multi-component formulation. Default is # mixture-averaged -#oppFlame.transport_model = 'Multi' +# oppFlame.transport_model = 'Multi' # Now run the solver. The solver returns the peak temperature, strain rate and # the point which we ascribe to the characteristic strain rate. @@ -119,24 +126,24 @@ def solveOpposedFlame(oppFlame, massFlux=0.12, loglevel=1, import matplotlib.pyplot as plt - plt.figure(figsize=(8,6), facecolor='white') + plt.figure(figsize=(8, 6), facecolor='white') # Axial Velocity Plot - plt.subplot(1,2,1) + plt.subplot(1, 2, 1) plt.plot(oppFlame.grid, oppFlame.u, 'r', lw=2) plt.xlim(oppFlame.grid[0], oppFlame.grid[-1]) plt.xlabel('Distance (m)') plt.ylabel('Axial Velocity (m/s)') # Identify the point where the strain rate is calculated - plt.plot(oppFlame.grid[strainRatePoint], oppFlame.u[strainRatePoint],'gs') + plt.plot(oppFlame.grid[strainRatePoint], oppFlame.u[strainRatePoint], 'gs') plt.annotate('Strain-Rate point', xy=(oppFlame.grid[strainRatePoint], oppFlame.u[strainRatePoint]), xytext=(0.001, 0.1), - arrowprops={'arrowstyle':'->'}) + arrowprops={'arrowstyle': '->'}) # Temperature Plot - plt.subplot(1,2,2) + plt.subplot(1, 2, 2) plt.plot(oppFlame.grid, oppFlame.T, 'b', lw=2) plt.xlim(oppFlame.grid[0], oppFlame.grid[-1]) plt.xlabel('Distance (m)') diff --git a/interfaces/cython/cantera/examples/onedim/stagnation_flame.py b/interfaces/cython/cantera/examples/onedim/stagnation_flame.py index d3380e8e07..3bc5dc6a69 100644 --- a/interfaces/cython/cantera/examples/onedim/stagnation_flame.py +++ b/interfaces/cython/cantera/examples/onedim/stagnation_flame.py @@ -13,10 +13,11 @@ the mass flowrate is increased. Without using 'prune', a large number of grid points would be concentrated upsteam of the flame, where the flamefront had been previously. (To see this, try setting prune to zero.) + +Requires: cantera >= 2.5.0 """ import cantera as ct -import numpy as np import os # parameter values @@ -32,7 +33,7 @@ comp = 'H2:1.8, O2:1, AR:7' # premixed gas composition # The solution domain is chosen to be 20 cm -width = 0.2 # m +width = 0.2 # m loglevel = 1 # amount of diagnostic output (0 to 5) @@ -71,7 +72,7 @@ if os.path.exists(outfile): os.remove(outfile) -for m,md in enumerate(mdot): +for m, md in enumerate(mdot): sim.inlet.mdot = md sim.solve(loglevel) sim.save(outfile, 'mdot{0}'.format(m), 'mdot = {0} kg/m2/s'.format(md)) diff --git a/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py b/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py index dd9e897056..80645c7635 100644 --- a/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py +++ b/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py @@ -28,6 +28,7 @@ import cantera as ct print('Running Cantera version: ' + ct.__version__) + # Define the ignition delay time (IDT). This function computes the ignition # delay from the occurrence of the peak concentration for the specified # species. @@ -37,8 +38,8 @@ def ignitionDelay(states, species): # Define the reactor temperature and pressure: -reactorTemperature = 1000 # Kelvin -reactorPressure = 40.0*101325.0 # Pascals +reactorTemperature = 1000 # Kelvin +reactorPressure = 40.0*101325.0 # Pascals # Define the gas: In this example we will choose a stoichiometric mixture of # n-dodecane and air as the gas. For a representative kinetic model, we use: @@ -75,7 +76,7 @@ def ignitionDelay(states, species): # Define the fuel, oxidizer and set the stoichiometry: real_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', - oxidizer={'o2':1.0, 'n2':3.76}) + oxidizer={'o2': 1.0, 'n2': 3.76}) # Create a reactor object and add it to a reactor network # In this example, this will be the only reactor in the network @@ -90,21 +91,22 @@ def ignitionDelay(states, species): estimatedIgnitionDelayTime = 0.005 t = 0 -counter = 1; +counter = 1 while(t < estimatedIgnitionDelayTime): t = reactorNetwork.step() - if (counter%20 == 0): + if counter % 20 == 0: # We will save only every 20th value. Otherwise, this takes too long # Note that the species concentrations are mass fractions timeHistory_RG.append(r.thermo.state, t=t) - counter+=1 + counter += 1 # We will use the 'oh' species to compute the ignition delay tau_RG = ignitionDelay(timeHistory_RG, 'oh') # Toc t1 = time.time() -print('Computed Real Gas Ignition Delay: {:.3e} seconds. Took {:3.2f}s to compute'.format(tau_RG, t1-t0)) +print("Computed Real Gas Ignition Delay: {:.3e} seconds. " + "Took {:3.2f}s to compute".format(tau_RG, t1-t0)) # Ideal gas IDT calculation @@ -116,7 +118,7 @@ def ignitionDelay(states, species): # Define the fuel, oxidizer and set the stoichiometry: ideal_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', - oxidizer={'o2':1.0, 'n2':3.76}) + oxidizer={'o2': 1.0, 'n2': 3.76}) r = ct.Reactor(contents=ideal_gas) reactorNetwork = ct.ReactorNet([r]) @@ -127,14 +129,14 @@ def ignitionDelay(states, species): t = 0 -counter = 1; +counter = 1 while(t < estimatedIgnitionDelayTime): t = reactorNetwork.step() - if (counter%20 == 0): + if counter % 20 == 0: # We will save only every 20th value. Otherwise, this takes too long # Note that the species concentrations are mass fractions timeHistory_IG.append(r.thermo.state, t=t) - counter+=1 + counter += 1 # We will use the 'oh' species to compute the ignition delay tau_IG = ignitionDelay(timeHistory_IG, 'oh') @@ -142,7 +144,8 @@ def ignitionDelay(states, species): # Toc t1 = time.time() -print('Computed Ideal Gas Ignition Delay: {:.3e} seconds. Took {:3.2f}s to compute'.format(tau_IG, t1-t0)) +print("Computed Ideal Gas Ignition Delay: {:.3e} seconds. " + "Took {:3.2f}s to compute".format(tau_IG, t1-t0)) print('Ideal gas error: {:2.2f} %'.format(100*(tau_IG-tau_RG)/tau_RG)) # Plot the result @@ -156,30 +159,30 @@ def ignitionDelay(states, species): # Figure illustrating the definition of ignition delay time (IDT). plt.figure() -plt.plot(timeHistory_RG.t, timeHistory_RG('oh').Y,'-o',color='b',markersize=4) -plt.plot(timeHistory_IG.t, timeHistory_IG('oh').Y,'-o',color='r',markersize=4) +plt.plot(timeHistory_RG.t, timeHistory_RG('oh').Y, '-o', color='b', markersize=4) +plt.plot(timeHistory_IG.t, timeHistory_IG('oh').Y, '-o', color='r', markersize=4) plt.xlabel('Time (s)') plt.ylabel(r'OH mass fraction, $\mathdefault{Y_{OH}}$') # Figure formatting: -plt.xlim([0,0.00055]) +plt.xlim([0, 0.00055]) ax = plt.gca() -ax.annotate("",xy=(tau_RG,0.005), xytext=(0,0.005), - arrowprops=dict(arrowstyle="<|-|>",color='k',linewidth=2.0), - fontsize=14,) -plt.annotate('Ignition Delay Time (IDT)', xy=(0,0), xytext=(0.00008, 0.00525), - fontsize=16); +ax.annotate("", xy=(tau_RG, 0.005), xytext=(0, 0.005), + arrowprops=dict(arrowstyle="<|-|>", color='k', linewidth=2.0), + fontsize=14) +plt.annotate('Ignition Delay Time (IDT)', xy=(0, 0), xytext=(0.00008, 0.00525), + fontsize=16) -plt.legend(['Real Gas','Ideal Gas'], frameon=False) +plt.legend(['Real Gas', 'Ideal Gas'], frameon=False) # If you want to save the plot, uncomment this line (and edit as you see fit): -#plt.savefig('IDT_nDodecane_1000K_40atm.pdf',dpi=350,format='pdf') +# plt.savefig('IDT_nDodecane_1000K_40atm.pdf', dpi=350, format='pdf') # Demonstration of NTC behavior -# Let us use the reactor model to demonstrate the impacts of non-ideal behavior on IDTs in the -# Negative Temperature Coefficient (NTC) region, where observed IDTs, counter to intuition, increase -# with increasing temperature. +# Let us use the reactor model to demonstrate the impacts of non-ideal behavior on IDTs +# in the Negative Temperature Coefficient (NTC) region, where observed IDTs, counter +# to intuition, increase with increasing temperature. # Make a list of all the temperatures at which we would like to run simulations: T = np.array([1250, 1225, 1200, 1150, 1100, 1075, 1050, 1025, 1012.5, 1000, 987.5, @@ -198,7 +201,7 @@ def ignitionDelay(states, species): reactorTemperature = temperature real_gas.TP = reactorTemperature, reactorPressure real_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', - oxidizer={'o2':1.0, 'n2':3.76}) + oxidizer={'o2': 1.0, 'n2': 3.76}) r = ct.Reactor(contents=real_gas) reactorNetwork = ct.ReactorNet([r]) @@ -208,17 +211,18 @@ def ignitionDelay(states, species): t0 = time.time() t = 0 - counter = 0 + counter = 1 while t < estimatedIgnitionDelayTimes[i]: t = reactorNetwork.step() - if not counter % 20: + if counter % 20 == 0: timeHistory.append(r.thermo.state, t=t) counter += 1 tau = ignitionDelay(timeHistory, 'oh') t1 = time.time() - print('Computed Real Gas Ignition Delay: {:.3e} seconds for T={}K. Took {:3.2f}s to compute'.format(tau, temperature, t1-t0)) + print("Computed Real Gas Ignition Delay: {:.3e} seconds for T={}K. " + "Took {:3.2f}s to compute".format(tau, temperature, t1-t0)) ignitionDelays_RG[i] = tau @@ -230,7 +234,7 @@ def ignitionDelay(states, species): reactorTemperature = temperature ideal_gas.TP = reactorTemperature, reactorPressure ideal_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', - oxidizer={'o2':1.0, 'n2':3.76}) + oxidizer={'o2': 1.0, 'n2': 3.76}) r = ct.Reactor(contents=ideal_gas) reactorNetwork = ct.ReactorNet([r]) @@ -240,17 +244,18 @@ def ignitionDelay(states, species): t0 = time.time() t = 0 - counter = 0 + counter = 1 while t < estimatedIgnitionDelayTimes[i]: t = reactorNetwork.step() - if not counter % 20: + if counter % 20 == 0: timeHistory.append(r.thermo.state, t=t) counter += 1 tau = ignitionDelay(timeHistory, 'oh') t1 = time.time() - print('Computed Ideal Gas Ignition Delay: {:.3e} seconds for T={}K. Took {:3.2f}s to compute'.format(tau, temperature, t1-t0)) + print("Computed Ideal Gas Ignition Delay: {:.3e} seconds for T={}K. " + "Took {:3.2f}s to compute".format(tau, temperature, t1-t0)) ignitionDelays_IG[i] = tau @@ -263,7 +268,7 @@ def ignitionDelay(states, species): ax.set_ylabel(r'Ignition Delay ($\mathdefault{\mu s}$)', fontsize=14) ax.set_xlabel(r'1000/T (K$^\mathdefault{-1}$)', fontsize=14) -ax.set_xlim([0.8,1.2]) +ax.set_xlim([0.8, 1.2]) # Add a second axis on top to plot the temperature for better readability ax2 = ax.twiny() @@ -271,12 +276,12 @@ def ignitionDelay(states, species): ax2.set_xticks(ticks) ax2.set_xticklabels((1000/ticks).round(1)) ax2.set_xlim(ax.get_xlim()) -ax2.set_xlabel('Temperature (K)', fontsize=14); +ax2.set_xlabel('Temperature (K)', fontsize=14) -ax.legend(['Real Gas','Ideal Gas'], frameon=False, loc='upper left') +ax.legend(['Real Gas', 'Ideal Gas'], frameon=False, loc='upper left') # If you want to save the plot, uncomment this line (and edit as you see fit): -#plt.savefig('NTC_nDodecane_40atm.pdf',dpi=350,format='pdf') +# plt.savefig('NTC_nDodecane_40atm.pdf', dpi=350, format='pdf') # Show the plots. plt.show() diff --git a/interfaces/cython/cantera/examples/reactors/combustor.py b/interfaces/cython/cantera/examples/reactors/combustor.py index 0eaed3494a..538ea35d57 100644 --- a/interfaces/cython/cantera/examples/reactors/combustor.py +++ b/interfaces/cython/cantera/examples/reactors/combustor.py @@ -9,6 +9,8 @@ depends on variables other than time by capturing these variables from the enclosing scope. Also shows the use of a PressureController to create a constant pressure reactor with a fixed volume. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import numpy as np @@ -43,9 +45,11 @@ # can access variables defined in the calling scope, including state variables # of the Reactor object (combustor) itself. + def mdot(t): return combustor.mass / residence_time + inlet_mfc = ct.MassFlowController(inlet, combustor, mdot=mdot) # A PressureController has a baseline mass flow rate matching the 'master' @@ -73,7 +77,7 @@ def mdot(t): Q = - np.sum(states.net_production_rates * states.partial_molar_enthalpies, axis=1) # Plot results -f, ax1 = plt.subplots(1,1) +f, ax1 = plt.subplots(1, 1) ax1.plot(states.tres, Q, '.-', color='C0') ax2 = ax1.twinx() ax2.plot(states.tres[:-1], states.T[:-1], '.-', color='C1') diff --git a/interfaces/cython/cantera/examples/reactors/custom.py b/interfaces/cython/cantera/examples/reactors/custom.py index 5fc0d95310..7f8b73b528 100644 --- a/interfaces/cython/cantera/examples/reactors/custom.py +++ b/interfaces/cython/cantera/examples/reactors/custom.py @@ -8,12 +8,15 @@ an external ODE solver is used to integrate the resulting equations. In this case, the SciPy wrapper for VODE is used, which uses the same variable-order BDF methods as the Sundials CVODES solver used by Cantera. + +Requires: cantera >= 2.5.0, scipy >= 0.19, matplotlib >= 2.0 """ import cantera as ct import numpy as np import scipy.integrate + class ReactorOde: def __init__(self, gas): # Parameters of the ODE system and auxiliary data are stored in the diff --git a/interfaces/cython/cantera/examples/reactors/fuel_injection.py b/interfaces/cython/cantera/examples/reactors/fuel_injection.py index e11f4eb19b..ef49f12917 100644 --- a/interfaces/cython/cantera/examples/reactors/fuel_injection.py +++ b/interfaces/cython/cantera/examples/reactors/fuel_injection.py @@ -5,6 +5,8 @@ Demonstrates the use of a user-supplied function for the mass flow rate through a MassFlowController, and the use of the SolutionArray class to store results during reactor network integration and use these results to generate plots. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import numpy as np @@ -25,14 +27,16 @@ r = ct.IdealGasReactor(gas) r.volume = 0.001 # 1 liter -# Create an inlet for the fuel, supplied as a Gaussian pulse + def fuel_mdot(t): + """Create an inlet for the fuel, supplied as a Gaussian pulse""" total = 3.0e-3 # mass of fuel [kg] width = 0.5 # width of the pulse [s] t0 = 2.0 # time of fuel pulse peak [s] amplitude = total / (width * np.sqrt(2*np.pi)) return amplitude * np.exp(-(t-t0)**2 / (2*width**2)) + mfc = ct.MassFlowController(inlet, r, mdot=fuel_mdot) # Create the reactor network @@ -73,7 +77,7 @@ def fuel_mdot(t): # Plot the concentrations of some species of interest, including PAH species # which can be considered as precursors to soot formation. -f, ax = plt.subplots(1,2) +f, ax = plt.subplots(1, 2) for s in ['o2', 'h2o', 'co2', 'CO', 'h2', 'ch4']: ax[0].plot(states.t, states(s).X, label=labels.get(s, s)) diff --git a/interfaces/cython/cantera/examples/reactors/ic_engine.py b/interfaces/cython/cantera/examples/reactors/ic_engine.py index c3ef960d08..4dbf527be3 100644 --- a/interfaces/cython/cantera/examples/reactors/ic_engine.py +++ b/interfaces/cython/cantera/examples/reactors/ic_engine.py @@ -6,7 +6,7 @@ center. Note that this example uses numerous simplifying assumptions and thus serves for illustration purposes only. -Requires: Cantera >= 2.5.0, scipy >= 0.19, matplotlib >= 2.0 +Requires: cantera >= 2.5.0, scipy >= 0.19, matplotlib >= 2.0 """ import cantera as ct @@ -77,14 +77,17 @@ A_piston = .25 * np.pi * d_piston ** 2 stroke = V_H / A_piston + def crank_angle(t): """Convert time to crank angle""" return np.remainder(2 * np.pi * f * t, 4 * np.pi) + def piston_speed(t): """Approximate piston speed with sinusoidal velocity profile""" return - stroke / 2 * 2 * np.pi * f * np.sin(crank_angle(t)) + ##################################################################### # Set up Reactor Network ##################################################################### @@ -150,10 +153,10 @@ def piston_speed(t): ##################################################################### # set up output data arrays -states = ct.SolutionArray(cyl.thermo, - extra=('t', 'ca', 'V', 'm', - 'mdot_in', 'mdot_out', - 'dWv_dt', 'heat_release_rate')) +states = ct.SolutionArray( + cyl.thermo, + extra=('t', 'ca', 'V', 'm', 'mdot_in', 'mdot_out', 'dWv_dt', 'heat_release_rate'), +) # simulate with a maximum resolution of 1 deg crank angle dt = 1. / (360 * f) @@ -178,6 +181,7 @@ def piston_speed(t): dWv_dt=dWv_dt, heat_release_rate=heat_release_rate) + ####################################################################### # Plot Results in matplotlib ####################################################################### @@ -186,17 +190,18 @@ def ca_ticks(t): """Helper function converts time to rounded crank angle.""" return np.round(crank_angle(t) * 180 / np.pi, decimals=1) + t = states.t # pressure and temperature fig, ax = plt.subplots(nrows=2) ax[0].plot(t, states.P / 1.e5) ax[0].set_ylabel('$p$ [bar]') -ax[0].set_xlabel('$\phi$ [deg]') +ax[0].set_xlabel(r'$\phi$ [deg]') ax[0].set_xticklabels([]) ax[1].plot(t, states.T) ax[1].set_ylabel('$T$ [K]') -ax[1].set_xlabel('$\phi$ [deg]') +ax[1].set_xlabel(r'$\phi$ [deg]') ax[1].set_xticklabels(ca_ticks(ax[1].get_xticks())) plt.show() @@ -216,12 +221,12 @@ def ca_ticks(t): # heat of reaction and expansion work fig, ax = plt.subplots() -ax.plot(t, 1.e-3 * states.heat_release_rate, label='$\dot{Q}$') -ax.plot(t, 1.e-3 * states.dWv_dt, label='$\dot{W}_v$') +ax.plot(t, 1.e-3 * states.heat_release_rate, label=r'$\dot{Q}$') +ax.plot(t, 1.e-3 * states.dWv_dt, label=r'$\dot{W}_v$') ax.set_ylim(-1e2, 1e3) ax.legend(loc=0) ax.set_ylabel('[kW]') -ax.set_xlabel('$\phi$ [deg]') +ax.set_xlabel(r'$\phi$ [deg]') ax.set_xticklabels(ca_ticks(ax.get_xticks())) plt.show() @@ -233,7 +238,7 @@ def ca_ticks(t): ax.plot(t, states('c12h26').X * 10, label='n-Dodecane x10') ax.legend(loc=0) ax.set_ylabel('$X_i$ [-]') -ax.set_xlabel('$\phi$ [deg]') +ax.set_xlabel(r'$\phi$ [deg]') ax.set_xticklabels(ca_ticks(ax.get_xticks())) plt.show() diff --git a/interfaces/cython/cantera/examples/reactors/mix1.py b/interfaces/cython/cantera/examples/reactors/mix1.py index c086ecc9ed..9434ee77af 100644 --- a/interfaces/cython/cantera/examples/reactors/mix1.py +++ b/interfaces/cython/cantera/examples/reactors/mix1.py @@ -14,6 +14,8 @@ Compare this approach for the transient problem to the method used for the steady-state problem in thermo/mixing.py. + +Requires: cantera >= 2.5.0 """ import cantera as ct diff --git a/interfaces/cython/cantera/examples/reactors/periodic_cstr.py b/interfaces/cython/cantera/examples/reactors/periodic_cstr.py index d6578278f5..2c7ed63f14 100644 --- a/interfaces/cython/cantera/examples/reactors/periodic_cstr.py +++ b/interfaces/cython/cantera/examples/reactors/periodic_cstr.py @@ -16,11 +16,12 @@ Acknowledgments: The idea for this example and an estimate of the conditions needed to see the oscillations came from Bob Kee, Colorado School of Mines + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct -import numpy as np - +import matplotlib.pyplot as plt # create the gas mixture gas = ct.Solution('h2o2.yaml') @@ -56,8 +57,8 @@ # Connect the upstream reservoir to the reactor with a mass flow controller # (constant mdot). Set the mass flow rate to 1.25 sccm. sccm = 1.25 -vdot = sccm * 1.0e-6/60.0 * ((ct.one_atm / gas.P) * ( gas.T / 273.15)) # m^3/s -mdot = gas.density * vdot # kg/s +vdot = sccm * 1.0e-6 / 60.0 * ((ct.one_atm / gas.P) * (gas.T / 273.15)) # m^3/s +mdot = gas.density * vdot # kg/s mfc = ct.MassFlowController(upstream, cstr, mdot=mdot) # now create a downstream reservoir to exhaust into. @@ -73,7 +74,7 @@ # now integrate in time t = 0.0 -dt = 0.1 +dt = 0.1 states = ct.SolutionArray(gas, extra=['t']) while t < 300.0: @@ -83,11 +84,7 @@ if __name__ == '__main__': print(__doc__) - try: - import matplotlib.pyplot as plt - plt.figure(1) - plt.plot(states.t, states('H2','O2','H2O').Y) - plt.title('Mass Fractions') - plt.show() - except ImportError: - print('Matplotlib not found. Unable to plot results.') + plt.figure(1) + plt.plot(states.t, states('H2', 'O2', 'H2O').Y) + plt.title('Mass Fractions') + plt.show() diff --git a/interfaces/cython/cantera/examples/reactors/pfr.py b/interfaces/cython/cantera/examples/reactors/pfr.py index cd50058844..e7a1ee1b16 100644 --- a/interfaces/cython/cantera/examples/reactors/pfr.py +++ b/interfaces/cython/cantera/examples/reactors/pfr.py @@ -3,10 +3,13 @@ This example solves a plug-flow reactor problem of hydrogen-oxygen combustion. The PFR is computed by two approaches: The simulation of a Lagrangian fluid particle, and the simulation of a chain of reactors. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct import numpy as np +import matplotlib.pyplot as plt ####################################################################### # Input Parameters @@ -137,8 +140,6 @@ # Compare Results in matplotlib ##################################################################### -import matplotlib.pyplot as plt - plt.figure() plt.plot(z1, states1.T, label='Lagrangian Particle') plt.plot(z2, states2.T, label='Reactor Chain') diff --git a/interfaces/cython/cantera/examples/reactors/piston.py b/interfaces/cython/cantera/examples/reactors/piston.py index 01fc6cf5f2..e53c08b9e1 100644 --- a/interfaces/cython/cantera/examples/reactors/piston.py +++ b/interfaces/cython/cantera/examples/reactors/piston.py @@ -16,16 +16,17 @@ proportional to the pressure difference between the two chambers. Note that each side uses a *different* reaction mechanism + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import sys import cantera as ct -fmt = '%10.3f %10.1f %10.4f %10.4g %10.4g %10.4g %10.4g' -print('%10s %10s %10s %10s %10s %10s %10s' % ('time [s]','T1 [K]','T2 [K]', - 'V1 [m^3]', 'V2 [m^3]', - 'V1+V2 [m^3]','X(CO)')) +fmt = '{:10.3f} {:10.1f} {:10.4f} {:10.4g} {:10.4g} {:10.4g} {:10.4g}' +print('{:10} {:10} {:10} {:10} {:10} {:10} {:10}'.format( + 'time [s]', 'T1 [K]', 'T2 [K]', 'V1 [m^3]', 'V2 [m^3]', 'V1+V2 [m^3]', 'X(CO)')) gas1 = ct.Solution('h2o2.yaml') gas1.TPX = 900.0, ct.one_atm, 'H2:2, O2:1, AR:20' @@ -38,6 +39,7 @@ r2 = ct.IdealGasReactor(gas2) r2.volume = 0.1 + # The wall is held fixed until t = 0.1 s, then released to allow the pressure to # equilibrate. def v(t): @@ -46,19 +48,20 @@ def v(t): else: return (r1.thermo.P - r2.thermo.P) * 1e-4 + w = ct.Wall(r1, r2, velocity=v) net = ct.ReactorNet([r1, r2]) -states1 = ct.SolutionArray(r1.thermo, extra=['t','v']) -states2 = ct.SolutionArray(r2.thermo, extra=['t','v']) +states1 = ct.SolutionArray(r1.thermo, extra=['t', 'v']) +states2 = ct.SolutionArray(r2.thermo, extra=['t', 'v']) for n in range(200): time = (n+1)*0.001 net.advance(time) if n % 4 == 3: - print(fmt % (time, r1.T, r2.T, r1.volume, r2.volume, - r1.volume + r2.volume, r2.thermo['CO'].X[0])) + print(fmt.format(time, r1.T, r2.T, r1.volume, r2.volume, + r1.volume + r2.volume, r2.thermo['CO'].X[0])) states1.append(r1.thermo.state, t=1000*time, v=r1.volume) states2.append(r2.thermo.state, t=1000*time, v=r2.volume) @@ -66,20 +69,20 @@ def v(t): # plot the results if matplotlib is installed. if '--plot' in sys.argv: import matplotlib.pyplot as plt - plt.subplot(2,2,1) + plt.subplot(2, 2, 1) plt.plot(states1.t, states1.T, '-', states2.t, states2.T, 'r-') plt.xlabel('Time (ms)') plt.ylabel('Temperature (K)') - plt.subplot(2,2,2) - plt.plot(states1.t, states1.v,'-', states2.t, states2.v, 'r-', + plt.subplot(2, 2, 2) + plt.plot(states1.t, states1.v, '-', states2.t, states2.v, 'r-', states1.t, states1.v + states2.v, 'g-') plt.xlabel('Time (ms)') plt.ylabel('Volume (m3)') - plt.subplot(2,2,3) + plt.subplot(2, 2, 3) plt.plot(states2.t, states2('CO').X) plt.xlabel('Time (ms)') plt.ylabel('CO Mole Fraction (right)') - plt.subplot(2,2,4) + plt.subplot(2, 2, 4) plt.plot(states1.t, states1('H2').X) plt.xlabel('Time (ms)') plt.ylabel('H2 Mole Fraction (left)') diff --git a/interfaces/cython/cantera/examples/reactors/reactor1.py b/interfaces/cython/cantera/examples/reactors/reactor1.py index 765a1878af..f177adfdab 100644 --- a/interfaces/cython/cantera/examples/reactors/reactor1.py +++ b/interfaces/cython/cantera/examples/reactors/reactor1.py @@ -1,11 +1,10 @@ """ Constant-pressure, adiabatic kinetics simulation. -Requires: Cantera >= 2.5.0 +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import sys -import numpy as np import cantera as ct @@ -24,12 +23,13 @@ t_end = 100 * dt_max states = ct.SolutionArray(gas, extra=['t']) -print('{:10s} {:10s} {:10s} {:14s}'.format('t [s]','T [K]','P [Pa]','u [J/kg]')) +print('{:10s} {:10s} {:10s} {:14s}'.format( + 't [s]', 'T [K]', 'P [Pa]', 'u [J/kg]')) while sim.time < t_end: sim.advance(sim.time + dt_max) states.append(r.thermo.state, t=sim.time*1e3) - print('{:10.3e} {:10.3f} {:10.3f} {:14.6f}'.format(sim.time, r.T, - r.thermo.P, r.thermo.u)) + print('{:10.3e} {:10.3f} {:10.3f} {:14.6f}'.format( + sim.time, r.T, r.thermo.P, r.thermo.u)) # Plot the results if matplotlib is installed. # See http://matplotlib.org/ to get it. @@ -41,15 +41,15 @@ plt.xlabel('Time (ms)') plt.ylabel('Temperature (K)') plt.subplot(2, 2, 2) - plt.plot(states.t, states.X[:,gas.species_index('OH')]) + plt.plot(states.t, states.X[:, gas.species_index('OH')]) plt.xlabel('Time (ms)') plt.ylabel('OH Mole Fraction') plt.subplot(2, 2, 3) - plt.plot(states.t, states.X[:,gas.species_index('H')]) + plt.plot(states.t, states.X[:, gas.species_index('H')]) plt.xlabel('Time (ms)') plt.ylabel('H Mole Fraction') plt.subplot(2, 2, 4) - plt.plot(states.t, states.X[:,gas.species_index('H2')]) + plt.plot(states.t, states.X[:, gas.species_index('H2')]) plt.xlabel('Time (ms)') plt.ylabel('H2 Mole Fraction') plt.tight_layout() diff --git a/interfaces/cython/cantera/examples/reactors/reactor2.py b/interfaces/cython/cantera/examples/reactors/reactor2.py index 64483f396d..24a8e77766 100644 --- a/interfaces/cython/cantera/examples/reactors/reactor2.py +++ b/interfaces/cython/cantera/examples/reactors/reactor2.py @@ -3,29 +3,28 @@ This script simulates the following situation. A closed cylinder with volume 2 m^3 is divided into two equal parts by a massless piston that moves with speed -proportional to the pressure difference between the two sides. It is +proportional to the pressure difference between the two sides. It is initially held in place in the middle. One side is filled with 1000 K argon at 20 atm, and the other with a combustible 500 K methane/air mixture at 0.1 atm (phi = 1.1). At t = 0 the piston is released and begins to move due to the large pressure difference, compressing and heating the methane/air mixture, which eventually explodes. At the same time, the argon cools as it expands. -The piston is adiabatic, but some heat is lost through the outer cylinder -walls to the environment. +The piston allows heat transfer between the reactors and some heat is lost +through the outer cylinder walls to the environment. Note that this simulation, being zero-dimensional, takes no account of shock wave propagation. It is somewhat artifical, but nevertheless instructive. + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import sys import os import csv -import numpy as np import cantera as ct -#----------------------------------------------------------------------- # First create each gas needed, and a reactor or reservoir for each one. -#----------------------------------------------------------------------- # create an argon gas object and set its state ar = ct.Solution('argon.yaml') @@ -45,16 +44,14 @@ # create a reactor for the methane/air side r2 = ct.IdealGasReactor(gas) -#----------------------------------------------------------------------------- # Now couple the reactors by defining common walls that may move (a piston) or # conduct heat -#----------------------------------------------------------------------------- # add a flexible wall (a piston) between r2 and r1 w = ct.Wall(r2, r1, A=1.0, K=0.5e-4, U=100.0) # heat loss to the environment. Heat loss always occur through walls, so we -# create a wall separating r1 from the environment, give it a non-zero area, +# create a wall separating r2 from the environment, give it a non-zero area, # and specify the overall heat transfer coefficient through the wall. w2 = ct.Wall(r2, env, A=1.0, U=500.0) @@ -94,21 +91,21 @@ if '--plot' in sys.argv: import matplotlib.pyplot as plt plt.clf() - plt.subplot(2,2,1) + plt.subplot(2, 2, 1) h = plt.plot(states1.t, states1.T, 'g-', states2.t, states2.T, 'b-') - #plt.legend(['Reactor 1','Reactor 2'],2) + # plt.legend(['Reactor 1','Reactor 2'], 2) plt.xlabel('Time (s)') plt.ylabel('Temperature (K)') - plt.subplot(2,2,2) + plt.subplot(2, 2, 2) plt.plot(states1.t, states1.P / 1e5, 'g-', states2.t, states2.P / 1e5, 'b-') - #plt.legend(['Reactor 1','Reactor 2'],2) + # plt.legend(['Reactor 1','Reactor 2'], 2) plt.xlabel('Time (s)') plt.ylabel('Pressure (Bar)') - plt.subplot(2,2,3) - plt.plot(states1.t, states1.V, 'g-', states2.t, states2.V,'b-') - #plt.legend(['Reactor 1','Reactor 2'],2) + plt.subplot(2, 2, 3) + plt.plot(states1.t, states1.V, 'g-', states2.t, states2.V, 'b-') + # plt.legend(['Reactor 1','Reactor 2'], 2) plt.xlabel('Time (s)') plt.ylabel('Volume (m$^3$)') diff --git a/interfaces/cython/cantera/examples/reactors/sensitivity1.py b/interfaces/cython/cantera/examples/reactors/sensitivity1.py index 3477cfc68a..b467cd898e 100644 --- a/interfaces/cython/cantera/examples/reactors/sensitivity1.py +++ b/interfaces/cython/cantera/examples/reactors/sensitivity1.py @@ -1,5 +1,7 @@ """ Constant-pressure, adiabatic kinetics simulation with sensitivity analysis + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import sys @@ -26,34 +28,34 @@ sim.rtol_sensitivity = 1.0e-6 sim.atol_sensitivity = 1.0e-6 -states = ct.SolutionArray(gas, extra=['t','s2','s3']) +states = ct.SolutionArray(gas, extra=['t', 's2', 's3']) for t in np.arange(0, 2e-3, 5e-6): sim.advance(t) - s2 = sim.sensitivity('OH', 2) # sensitivity of OH to reaction 2 - s3 = sim.sensitivity('OH', 3) # sensitivity of OH to reaction 3 + s2 = sim.sensitivity('OH', 2) # sensitivity of OH to reaction 2 + s3 = sim.sensitivity('OH', 3) # sensitivity of OH to reaction 3 states.append(r.thermo.state, t=1000*t, s2=s2, s3=s3) - print('%10.3e %10.3f %10.3f %14.6e %10.3f %10.3f' % - (sim.time, r.T, r.thermo.P, r.thermo.u, s2, s3)) + print('{:10.3e} {:10.3f} {:10.3f} {:14.6e} {:10.3f} {:10.3f}'.format( + sim.time, r.T, r.thermo.P, r.thermo.u, s2, s3)) # plot the results if matplotlib is installed. # see http://matplotlib.org/ to get it if '--plot' in sys.argv: import matplotlib.pyplot as plt - plt.subplot(2,2,1) + plt.subplot(2, 2, 1) plt.plot(states.t, states.T) plt.xlabel('Time (ms)') plt.ylabel('Temperature (K)') - plt.subplot(2,2,2) + plt.subplot(2, 2, 2) plt.plot(states.t, states('OH').X) plt.xlabel('Time (ms)') plt.ylabel('OH Mole Fraction') - plt.subplot(2,2,3) + plt.subplot(2, 2, 3) plt.plot(states.t, states('H').X) plt.xlabel('Time (ms)') plt.ylabel('H Mole Fraction') - plt.subplot(2,2,4) + plt.subplot(2, 2, 4) plt.plot(states.t, states('CH4').X) plt.xlabel('Time (ms)') plt.ylabel('CH4 Mole Fraction') @@ -61,7 +63,8 @@ plt.figure(2) plt.plot(states.t, states.s2, '-', states.t, states.s3, '-g') - plt.legend([sim.sensitivity_parameter_name(2),sim.sensitivity_parameter_name(3)],'best') + plt.legend([sim.sensitivity_parameter_name(2), sim.sensitivity_parameter_name(3)], + 'best') plt.xlabel('Time (ms)') plt.ylabel('OH Sensitivity') plt.tight_layout() diff --git a/interfaces/cython/cantera/examples/reactors/surf_pfr.py b/interfaces/cython/cantera/examples/reactors/surf_pfr.py index 9f2ddaa2f3..e60193bfc7 100644 --- a/interfaces/cython/cantera/examples/reactors/surf_pfr.py +++ b/interfaces/cython/cantera/examples/reactors/surf_pfr.py @@ -2,6 +2,8 @@ This example solves a plug flow reactor problem, where the chemistry is surface chemistry. The specific problem simulated is the partial oxidation of methane over a platinum catalyst in a packed bed reactor. + +Requires: cantera >= 2.5.0 """ import csv @@ -106,10 +108,11 @@ upstream.syncState() sim.reinitialize() sim.advance_to_steady_state() - dist = n * rlen * 1.0e3 # distance in mm + dist = n * rlen * 1.0e3 # distance in mm - if not n % 10: - print(' {0:10f} {1:10f} {2:10f} {3:10f}'.format(dist, *gas['CH4','H2','CO'].X)) + if n % 10 == 0: + print(' {0:10f} {1:10f} {2:10f} {3:10f}'.format( + dist, *gas['CH4', 'H2', 'CO'].X)) # write the gas mole fractions and surface coverages vs. distance output_data.append( diff --git a/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py b/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py index b53e55996d..440aa6f01d 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py @@ -1,14 +1,16 @@ """ -CATCOMB -- Catalytic combustion of methane on platinum. +CATCOMB -- Catalytic combustion of methane on platinum. This script solves a catalytic combustion problem. A stagnation flow is set up, with a gas inlet 10 cm from a platinum surface at 900 K. The lean, -premixed methane/air mixture enters at ~ 6 cm/s (0.06 kg/m2/s), and burns +premixed methane/air mixture enters at ~6 cm/s (0.06 kg/m2/s), and burns catalytically on the platinum surface. Gas-phase chemistry is included too, and has some effect very near the surface. The catalytic combustion mechanism is from Deutschman et al., 26th Symp. (Intl.) on Combustion,1996 pp. 1747-1754 + +Requires: cantera >= 2.5.0 """ import numpy as np @@ -31,7 +33,7 @@ comp2 = 'CH4:0.095, O2:0.21, N2:0.78, AR:0.01' # The inlet/surface separation is 10 cm. -width = 0.1 # m +width = 0.1 # m loglevel = 1 # amount of diagnostic output (0 to 5) diff --git a/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py b/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py index 5cb1954e5d..0b75c08d87 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py @@ -4,15 +4,16 @@ This example computes the growth rate of a diamond film according to a simplified version of a particular published growth mechanism (see file diamond.yaml for details). Only the surface coverage equations are solved here; -the gas composition is fixed. (For an example of coupled gas- phase and -surface, see catalytic_combustion.py.) Atomic hydrogen plays an important +the gas composition is fixed. (For an example of coupled gas-phase and +surface, see catalytic_combustion.py.) Atomic hydrogen plays an important role in diamond CVD, and this example computes the growth rate and surface coverages as a function of [H] at the surface for fixed temperature and [CH3]. + +Requires: cantera >= 2.5.0, pandas >= 0.21.0, matplotlib >= 2.0 """ import csv import cantera as ct -import pandas as pd print('\n****** CVD Diamond Example ******\n') @@ -54,6 +55,7 @@ try: import matplotlib.pyplot as plt + import pandas as pd data = pd.read_csv('diamond.csv') plt.figure() @@ -64,7 +66,7 @@ plt.figure() for name in data: - if name.startswith('H mole') or name.startswith('Growth'): + if name.startswith(('H mole', 'Growth')): continue plt.plot(data['H mole Fraction'], data[name], label=name) @@ -73,4 +75,4 @@ plt.ylabel('Coverage') plt.show() except ImportError: - print("Install matplotlib to plot the outputs") + print("Install matplotlib and pandas to plot the outputs") diff --git a/interfaces/cython/cantera/examples/surface_chemistry/sofc.py b/interfaces/cython/cantera/examples/surface_chemistry/sofc.py index 26e16d147e..883dd074ec 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/sofc.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/sofc.py @@ -16,26 +16,26 @@ It is recommended that you read input file sofc.yaml before reading or running this script! + +Requires: cantera >= 2.5.0 """ import cantera as ct import math import csv -import inspect -import os ct.add_module_directory() # parameters T = 1073.15 # T in K -P = ct.one_atm +P = ct.one_atm # One atm in Pa # gas compositions. Change as desired. anode_gas_X = 'H2:0.97, H2O:0.03' cathode_gas_X = 'O2:1.0, H2O:0.001' # time to integrate coverage eqs. to steady state in -# 'advanceCoverages'. This should be more than enough time. +# 'advance_coverages'. This should be more than enough time. tss = 50.0 sigma = 2.0 # electrolyte conductivity [Siemens / m] @@ -54,7 +54,7 @@ def show_coverages(s): def equil_OCV(gas1, gas2): return (-ct.gas_constant * gas1.T * - math.log(gas1['O2'].X / gas2['O2'].X) / (4.0*ct.faraday)) + math.log(gas1['O2'].X / gas2['O2'].X) / (4.0*ct.faraday)) def NewtonSolver(f, xstart, C=0.0): @@ -84,14 +84,14 @@ def NewtonSolver(f, xstart, C=0.0): n += 1 raise Exception('no root!') + ##################################################################### # Anode-side phases ##################################################################### # import the anode-side bulk phases gas_a, anode_bulk, oxide_a = ct.import_phases( - 'sofc.yaml', ['gas', 'metal', 'oxide_bulk'], -) + 'sofc.yaml', ['gas', 'metal', 'oxide_bulk']) # import the surfaces on the anode side anode_surf = ct.Interface('sofc.yaml', 'metal_surface', [gas_a]) @@ -140,25 +140,24 @@ def anode_curr(E): # import the cathode-side bulk phases gas_c, cathode_bulk, oxide_c = ct.import_phases( - 'sofc.yaml', ['gas', 'metal', 'oxide_bulk'] -) + 'sofc.yaml', ['gas', 'metal', 'oxide_bulk']) # import the surfaces on the cathode side cathode_surf = ct.Interface('sofc.yaml', 'metal_surface', [gas_c]) oxide_surf_c = ct.Interface('sofc.yaml', 'oxide_surface', [gas_c, oxide_c]) # import the cathode-side triple phase boundary -tpb_c = ct.Interface( - 'sofc.yaml', 'tpb', [cathode_bulk, cathode_surf, oxide_surf_c] -) +tpb_c = ct.Interface('sofc.yaml', 'tpb', [cathode_bulk, cathode_surf, oxide_surf_c]) cathode_surf.name = 'cathode surface' oxide_surf_c.name = 'cathode-side oxide surface' def cathode_curr(E): - """Current to the cathode as a function of cathode - potential relative to electrolyte""" + """ + Current to the cathode as a function of cathode + potential relative to electrolyte + """ # due to ohmic losses, the cathode-side electrolyte potential is non-zero. # Therefore, we need to add this potential to E to get the cathode @@ -176,8 +175,8 @@ def cathode_curr(E): # being drawn from the cathode (i.e, negative production rate). return -ct.faraday * w[0] * TPB_length_per_area -# initialization +# initialization # set the gas compositions, and temperatures of all phases gas_a.TPX = T, P, anode_gas_X @@ -200,7 +199,6 @@ def cathode_curr(E): s.advance_coverages(tss) show_coverages(s) - # find open circuit potentials by solving for the E values that give # zero current. Ea0 = NewtonSolver(anode_curr, xstart=-0.51) diff --git a/interfaces/cython/cantera/examples/thermo/isentropic.py b/interfaces/cython/cantera/examples/thermo/isentropic.py index b9fdf1e547..4c9d4c4017 100644 --- a/interfaces/cython/cantera/examples/thermo/isentropic.py +++ b/interfaces/cython/cantera/examples/thermo/isentropic.py @@ -1,5 +1,7 @@ """ Isentropic, adiabatic flow example - calculate area ratio vs. Mach number curve + +Requires: cantera >= 2.5.0, matplotlib >= 2.0 """ import cantera as ct @@ -35,7 +37,7 @@ def isentropic(gas=None): mdot = 1 # arbitrary amin = 1.e14 - data = np.zeros((200,4)) + data = np.zeros((200, 4)) # compute values for a range of pressure ratios for r in range(200): @@ -48,19 +50,19 @@ def isentropic(gas=None): v = math.sqrt(v2) area = mdot/(gas.density*v) # rho*v*A = constant amin = min(amin, area) - data[r,:] = [area, v/soundspeed(gas), gas.T, p/p0] + data[r, :] = [area, v/soundspeed(gas), gas.T, p/p0] - data[:,0] /= amin + data[:, 0] /= amin return data if __name__ == "__main__": - print(isentropic.__doc__) + print(__doc__) data = isentropic() try: import matplotlib.pyplot as plt - plt.plot(data[:,1], data[:,0]) + plt.plot(data[:, 1], data[:, 0]) plt.ylabel('Area Ratio') plt.xlabel('Mach Number') plt.title('Isentropic Flow: Area Ratio vs. Mach Number') diff --git a/interfaces/cython/cantera/examples/thermo/mixing.py b/interfaces/cython/cantera/examples/thermo/mixing.py index 152b8c9582..d91d547115 100644 --- a/interfaces/cython/cantera/examples/thermo/mixing.py +++ b/interfaces/cython/cantera/examples/thermo/mixing.py @@ -6,6 +6,8 @@ Since the goal is to simulate a continuous flow system, the mixing takes place at constant enthalpy and pressure. + +Requires: cantera >= 2.5.0 """ import cantera as ct diff --git a/interfaces/cython/cantera/examples/thermo/sound_speed.py b/interfaces/cython/cantera/examples/thermo/sound_speed.py index d571955e07..7b9c269bb6 100644 --- a/interfaces/cython/cantera/examples/thermo/sound_speed.py +++ b/interfaces/cython/cantera/examples/thermo/sound_speed.py @@ -1,5 +1,7 @@ """ Compute the "equilibrium" and "frozen" sound speeds for a gas + +Requires: cantera >= 2.5.0 """ import cantera as ct diff --git a/interfaces/cython/cantera/examples/transport/dusty_gas.py b/interfaces/cython/cantera/examples/transport/dusty_gas.py index a3ec5f6e75..4f1c1ac564 100644 --- a/interfaces/cython/cantera/examples/transport/dusty_gas.py +++ b/interfaces/cython/cantera/examples/transport/dusty_gas.py @@ -5,6 +5,8 @@ through the pores of a stationary porous medium. This example shows how to create a transport manager that implements the Dusty Gas model and use it to compute the multicomponent diffusion coefficients. + +Requires: cantera >= 2.5.0 """ import cantera as ct @@ -14,7 +16,9 @@ g = ct.DustyGas('h2o2.yaml') # set the gas state -g.TPX = 500.0, ct.one_atm, "OH:1, H:2, O2:3, O:1.0E-8, H2:1.0E-8, H2O:1.0E-8, H2O2:1.0E-8, HO2:1.0E-8, AR:1.0E-8" +composition = {"OH": 1, "H": 2, "O2": 3, "O": 1.0E-8, "H2": 1.0E-8, "H2O": 1.0E-8, + "H2O2": 1.0E-8, "HO2": 1.0E-8, "AR": 1.0E-8} +g.TPX = 500.0, ct.one_atm, composition # set its parameters g.porosity = 0.2 diff --git a/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py b/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py index d679750fc3..4f23ae0b31 100644 --- a/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py +++ b/interfaces/cython/cantera/examples/transport/multiprocessing_viscosity.py @@ -7,6 +7,8 @@ that each process has its own copy of the relevant Cantera objects. One way to do this is by storing the objects in (module) global variables, which are initialized once per worker process. + +Requires: cantera >= 2.5.0 """ import multiprocessing @@ -18,6 +20,7 @@ # Global storage for Cantera Solution objects gases = {} + def init_process(mech): """ This function is called once for each process in the Pool. We use it to @@ -26,6 +29,7 @@ def init_process(mech): gases[mech] = ct.Solution(mech) gases[mech].transport_model = 'Multi' + def get_thermal_conductivity(args): # Pool.imap only permits a single argument, so we pack all of the needed # arguments into the tuple 'args' @@ -34,6 +38,7 @@ def get_thermal_conductivity(args): gas.TPX = T, P, X return gas.thermal_conductivity + def get_viscosity(args): # Pool.imap only permits a single argument, so we pack all of the needed # arguments into the tuple 'args' @@ -42,6 +47,7 @@ def get_viscosity(args): gas.TPX = T, P, X return gas.viscosity + def parallel(mech, predicate, nProcs, nTemps): """ Call the function ``predicate`` on ``nProcs`` processors for ``nTemps`` @@ -60,6 +66,7 @@ def parallel(mech, predicate, nProcs, nTemps): itertools.repeat(X))) return y + def serial(mech, predicate, nTemps): P = ct.one_atm X = 'CH4:1.0, O2:1.0, N2:3.76' @@ -71,6 +78,7 @@ def serial(mech, predicate, nTemps): itertools.repeat(X)))) return y + if __name__ == '__main__': nPoints = 5000 nProcs = 4 diff --git a/interfaces/cython/cantera/liquidvapor.py b/interfaces/cython/cantera/liquidvapor.py index 2d8d57ee21..ca3d5705b7 100644 --- a/interfaces/cython/cantera/liquidvapor.py +++ b/interfaces/cython/cantera/liquidvapor.py @@ -4,41 +4,47 @@ from . import PureFluid, _cantera - def Water(): """ Create a `PureFluid` object using the equation of state for water and the - `WaterTransport` class for viscosity and thermal conductivity.""" + `WaterTransport` class for viscosity and thermal conductivity. + """ class WaterWithTransport(PureFluid, _cantera.Transport): __slots__ = () - return WaterWithTransport('liquidvapor.yaml', 'water', transport_model='Water') + def Nitrogen(): """Create a `PureFluid` object using the equation of state for nitrogen.""" - return PureFluid('liquidvapor.yaml','nitrogen') + return PureFluid('liquidvapor.yaml', 'nitrogen') + def Methane(): """Create a `PureFluid` object using the equation of state for methane.""" - return PureFluid('liquidvapor.yaml','methane') + return PureFluid('liquidvapor.yaml', 'methane') + def Hydrogen(): """Create a `PureFluid` object using the equation of state for hydrogen.""" - return PureFluid('liquidvapor.yaml','hydrogen') + return PureFluid('liquidvapor.yaml', 'hydrogen') + def Oxygen(): """Create a `PureFluid` object using the equation of state for oxygen.""" - return PureFluid('liquidvapor.yaml','oxygen') + return PureFluid('liquidvapor.yaml', 'oxygen') + def Hfc134a(): """Create a `PureFluid` object using the equation of state for HFC-134a.""" - return PureFluid('liquidvapor.yaml','hfc134a') + return PureFluid('liquidvapor.yaml', 'hfc134a') + def CarbonDioxide(): """Create a `PureFluid` object using the equation of state for carbon dioxide.""" - return PureFluid('liquidvapor.yaml','carbondioxide') + return PureFluid('liquidvapor.yaml', 'carbondioxide') + def Heptane(): """Create a `PureFluid` object using the equation of state for heptane.""" - return PureFluid('liquidvapor.yaml','heptane') + return PureFluid('liquidvapor.yaml', 'heptane') diff --git a/interfaces/cython/cantera/test/test_onedim.py b/interfaces/cython/cantera/test/test_onedim.py index a179c6c7ca..4f6345c38f 100644 --- a/interfaces/cython/cantera/test/test_onedim.py +++ b/interfaces/cython/cantera/test/test_onedim.py @@ -122,7 +122,7 @@ class TestFreeFlame(utilities.CanteraTest): tol_ts = [1.0e-4, 1.0e-11] # [rtol atol] for time stepping def create_sim(self, p, Tin, reactants, width=0.05, mech='h2o2.xml'): - # IdealGasMix object used to compute mixture properties + # Solution object used to compute mixture properties self.gas = ct.Solution(mech) self.gas.TPX = Tin, p, reactants @@ -567,7 +567,7 @@ class TestDiffusionFlame(utilities.CanteraTest): def create_sim(self, p, fuel='H2:1.0, AR:1.0', T_fuel=300, mdot_fuel=0.24, oxidizer='O2:0.2, AR:0.8', T_ox=300, mdot_ox=0.72, width=0.02): - # IdealGasMix object used to compute mixture properties + # Solution object used to compute mixture properties self.gas = ct.Solution('h2o2.xml', 'ohmech') self.gas.TP = T_fuel, p @@ -952,7 +952,7 @@ def test_ion_profile(self): Tin = 300 width = 0.03 - # IdealGasMix object used to compute mixture properties + # Solution object used to compute mixture properties self.gas = ct.Solution('ch4_ion.cti') self.gas.TPX = Tin, p, reactants self.sim = ct.IonFreeFlame(self.gas, width=width) @@ -978,7 +978,7 @@ def test_ion_profile(self): Tburner = 400 width = 0.01 - # IdealGasMix object used to compute mixture properties + # Solution object used to compute mixture properties self.gas = ct.Solution('ch4_ion.cti') self.gas.TPX = Tburner, p, reactants self.sim = ct.IonBurnerFlame(self.gas, width=width) diff --git a/samples/f77/ctlib.f b/samples/f77/ctlib.f index 8d67cbd558..6ba1ecc7cb 100644 --- a/samples/f77/ctlib.f +++ b/samples/f77/ctlib.f @@ -26,7 +26,7 @@ program ctck c Read in the reaction mechanism. Since this is done differently c than in Chemkin, this function does not correspond to any CKLIB -c subroutine. +c subroutine. call newIdealGasMix('gri30.yaml','gri30','') c get the number of elements, species, and reactions @@ -39,7 +39,7 @@ program ctck c compute the net production rates in cgs units p = 1.0d6 t = 2500.0d0 - + call ctwyp(p, t, y, ickwrk, rckwrk, wdot) do k = 1, kk write(*,*) k, y(k), wdot(k) @@ -77,7 +77,7 @@ subroutine ctwyp(p,t,y,ickwrk,rckwrk,wdot) implicit double precision (a-h,o-z) double precision y(*), rckwrk(*), wdot(*) integer ickwrk(*) - + c set the state psi = 0.1*p call setState_TPY(t, psi, y) @@ -92,4 +92,3 @@ subroutine ctwyp(p,t,y,ickwrk,rckwrk,wdot) end do return end - diff --git a/samples/f77/demo.f b/samples/f77/demo.f index d354f7fb49..c091c81831 100644 --- a/samples/f77/demo.f +++ b/samples/f77/demo.f @@ -2,7 +2,7 @@ c Replace this sample main program with your program c c This program uses functions defined in demo_ftnlib.cpp to create -c an ideal gas mixture and print some its properties. +c an ideal gas mixture and print some of its properties. c c For a C++ version of this program, see ../cxx/demo.cpp. c @@ -27,8 +27,8 @@ program demo write(*,*) 'Initial state properties:' write(*,10) temperature(), pressure(), density(), $ enthalpy_mole(), entropy_mole(), cp_mole() - -c compute the equilibrium state holding the specific + +c compute the equilibrium state holding the specific c enthalpy and pressure constant call equilibrate('HP') diff --git a/samples/f77/isentropic.f b/samples/f77/isentropic.f index e1e240c1cf..73392d84e4 100644 --- a/samples/f77/isentropic.f +++ b/samples/f77/isentropic.f @@ -58,6 +58,3 @@ double precision function soundspeed() $ / meanMolarMass()) return end - - - diff --git a/samples/f90/demo.f90 b/samples/f90/demo.f90 index 7a14841aca..740af39772 100644 --- a/samples/f90/demo.f90 +++ b/samples/f90/demo.f90 @@ -119,4 +119,3 @@ subroutine demo(gas, MAXSP, MAXRXNS) return end subroutine demo - diff --git a/samples/matlab/equil.m b/samples/matlab/equil.m index 0e7479f5ef..bbda78f94d 100644 --- a/samples/matlab/equil.m +++ b/samples/matlab/equil.m @@ -4,7 +4,7 @@ function equil(g) % This example computes the adiabatic flame temperature and % equilibrium composition for a methane/air mixture as a function of % equivalence ratio. -help equil; +help equil if nargin == 1 gas = g; @@ -19,13 +19,17 @@ function equil(g) io2 = speciesIndex(gas,'O2'); in2 = speciesIndex(gas,'N2'); -for i = 1:50 - phi(i) = 0.2 + 0.05*i; +nPhis = 50; +phi = linspace(0.2, 2.70, nPhis); +tad(nPhis) = 0; +xeq(nsp,nPhis) = 0; + +for i = 1:nPhis x = zeros(nsp,1); x(ich4,1) = phi(i); x(io2,1) = 2.0; x(in2,1) = 7.52; - set(gas,'Temperature',300.0,'Pressure',101325.0,'MoleFractions', x); + set(gas,'Temperature',300.0,'Pressure',101325.0,'MoleFractions',x); equilibrate(gas,'HP'); tad(i) = temperature(gas); xeq(:,i) = moleFractions(gas); diff --git a/samples/matlab/flame.m b/samples/matlab/flame.m index 9586253284..f73e1ccf06 100644 --- a/samples/matlab/flame.m +++ b/samples/matlab/flame.m @@ -49,7 +49,6 @@ equilibrate(gas, 'HP'); teq = temperature(gas); yeq = massFractions(gas); -rhoeq = density(gas); z1 = 0.2; mdot0 = massFlux(left); @@ -61,8 +60,6 @@ else t1 = temperature(right); end -zz = gridPoints(flow); -dz = zz(end) - zz(1); setProfile(f, 2, {'u', 'V'}, [0.0 1.0 mdot0/rho0 -mdot1/rho0 0.0 0.0]); diff --git a/samples/matlab/flame1.m b/samples/matlab/flame1.m index 8cfbd465fd..99ea124281 100644 --- a/samples/matlab/flame1.m +++ b/samples/matlab/flame1.m @@ -3,7 +3,7 @@ % This script simulates a burner-stablized lean hydrogen-oxygen flame % at low pressure. -help flame1; +help flame1 t0 = cputime; % record the starting time diff --git a/samples/matlab/flame2.m b/samples/matlab/flame2.m index f6f21528dc..090efe75c8 100644 --- a/samples/matlab/flame2.m +++ b/samples/matlab/flame2.m @@ -1,8 +1,6 @@ -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% FLAME1 - An axisymmetric stagnation-point non-premixed flame % -% An axisymmetric stagnation-point non-premixed flame -% -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% This script simulates a stagnation-point ethane-air flame. t0 = cputime; % record the starting time diff --git a/samples/matlab/ignite.m b/samples/matlab/ignite.m index 9417134cb6..71ea4c409c 100644 --- a/samples/matlab/ignite.m +++ b/samples/matlab/ignite.m @@ -2,7 +2,7 @@ % IGNITE Zero-dimensional kinetics: adiabatic, constant pressure. % % This example solves the same problem as 'reactor1,' but does -% it using on of MATLAB's ODE integrators, rather than using the +% it using one of MATLAB's ODE integrators, rather than using the % Cantera Reactor class. % @@ -14,8 +14,6 @@ gas = Solution('gri30.yaml'); end -nsp = nSpecies(gas); - % set the initial conditions set(gas,'T',1001.0,'P',oneatm,'X','H2:2,O2:1,N2:4'); @@ -67,7 +65,7 @@ function pv = output(s, gas) times = s.x; soln = s.y; -[m n] = size(times); +[~,n] = size(times); pv = zeros(nSpecies(gas) + 4, n); set(gas,'T',1001.0,'P',oneatm); diff --git a/samples/matlab/ignite_hp.m b/samples/matlab/ignite_hp.m index 1896b23497..cce5bc127a 100644 --- a/samples/matlab/ignite_hp.m +++ b/samples/matlab/ignite_hp.m @@ -10,7 +10,6 @@ function ignite_hp(gas) end mw = molecularWeights(gas); -nsp = nSpecies(gas); set(gas,'T',1001.0,'P',oneatm,'X','H2:2,O2:1,N2:4'); y0 = [temperature(gas) diff --git a/samples/matlab/ignite_uv.m b/samples/matlab/ignite_uv.m index e1fc8f1ecc..3b3b5a3827 100644 --- a/samples/matlab/ignite_uv.m +++ b/samples/matlab/ignite_uv.m @@ -9,7 +9,6 @@ function ignite_uv(gas) end mw = molecularWeights(gas); -nsp = nSpecies(gas); set(gas,'T',1001.0,'P',oneatm,'X','H2:2,O2:1,N2:4'); y0 = [temperature(gas) diff --git a/samples/matlab/lithium_ion_battery.m b/samples/matlab/lithium_ion_battery.m index ae214b633c..69ce714109 100644 --- a/samples/matlab/lithium_ion_battery.m +++ b/samples/matlab/lithium_ion_battery.m @@ -12,7 +12,7 @@ % BinarySolutionTabulatedThermo class): % % Reference: -% M. Mayur, S. C. DeCaluwe, B. L. Kee, W. G. Bessler, “Modeling and simulation +% M. Mayur, S. C. DeCaluwe, B. L. Kee, W. G. Bessler, “Modeling and simulation % of the thermodynamics of lithium-ion battery intercalation materials in the % open-source software Cantera,” Electrochim. Acta 323, 134797 (2019), % https://doi.org/10.1016/j.electacta.2019.134797 diff --git a/samples/matlab/prandtl1.m b/samples/matlab/prandtl1.m index 5f19ae6bcc..9cbbdc4438 100644 --- a/samples/matlab/prandtl1.m +++ b/samples/matlab/prandtl1.m @@ -21,14 +21,11 @@ function prandtl1(g) xo2 = []; io2 = speciesIndex(gas,'O2'); ih2 = speciesIndex(gas,'H2'); -ih = speciesIndex(gas,'H'); -ih2o = speciesIndex(gas,'H2O'); minT = minTemp(gas); maxT = maxTemp(gas); dT = (maxT - minT)/30.0; -atm = oneatm; t0 = cputime; for i = 1:31 t(i) = minT + dT*(i-1); diff --git a/samples/matlab/prandtl2.m b/samples/matlab/prandtl2.m index 8cf1fae2ab..a2d71fbcad 100644 --- a/samples/matlab/prandtl2.m +++ b/samples/matlab/prandtl2.m @@ -20,14 +20,11 @@ function prandtl2(g) xo2 = []; io2 = speciesIndex(gas,'O2'); ih2 = speciesIndex(gas,'H2'); -ih = speciesIndex(gas,'H'); -ih2o = speciesIndex(gas,'H2O'); minT = minTemp(gas); maxT = maxTemp(gas); dT = (maxT - minT)/30.0; -atm = oneatm; t0 = cputime; for i = 1:31 t(i) = minT + dT*(i-1); diff --git a/samples/matlab/rankine.m b/samples/matlab/rankine.m index 5905958005..d4245598c8 100644 --- a/samples/matlab/rankine.m +++ b/samples/matlab/rankine.m @@ -9,8 +9,6 @@ % start with saturated liquid water at t1 set(w,'T',t1,'Liquid',1.0); -h1 = enthalpy_mass(w); -s1 = entropy_mass(w); p1 = pressure(w); % pump it to p2 @@ -21,17 +19,14 @@ % heat to saturated vapor set(w,'P',p2,'Vapor',1.0); h3 = enthalpy_mass(w); -s3 = entropy_mass(w); heat_added = h3 - h2; % expand adiabatically back to the initial pressure -work = expand(w, p1, eta_turbine) -h4 = enthalpy_mass(w); -x4 = vaporFraction(w); +work = expand(w, p1, eta_turbine); % compute the efficiency -efficiency = (work - pump_work)/heat_added +efficiency = (work - pump_work)/heat_added; function w = pump(fluid, pfinal, eta) diff --git a/samples/matlab/reactor1.m b/samples/matlab/reactor1.m index b80d219101..3e3a7c8cf8 100644 --- a/samples/matlab/reactor1.m +++ b/samples/matlab/reactor1.m @@ -18,9 +18,7 @@ function reactor1(g) gas = GRI30('None'); end -nsp = nSpecies(gas); - -P = oneatm +P = oneatm; % set the initial conditions set(gas,'T',1001.0,'P',P,'X','H2:2,O2:1,N2:4'); @@ -47,10 +45,14 @@ function reactor1(g) % create a reactor network and insert the reactor: network = ReactorNet({r}); +nSteps = 100; +tim(nSteps) = 0; +temp(nSteps) = 0; +x(nSteps,3) = 0; t = 0.0; dt = 1.0e-5; t0 = cputime; -for n = 1:100 +for n = 1:nSteps t = t + dt; advance(network, t); tim(n) = time(network); diff --git a/samples/matlab/reactor2.m b/samples/matlab/reactor2.m index f48052dcad..14b367d9d6 100644 --- a/samples/matlab/reactor2.m +++ b/samples/matlab/reactor2.m @@ -14,8 +14,6 @@ function reactor2(g) gas = GRI30('None'); end -nsp = nSpecies(gas); - % set the initial conditions set(gas,'T',1001.0,'P',oneatm,'X','H2:2,O2:1,N2:4'); @@ -25,6 +23,10 @@ function reactor2(g) % create a reactor network and insert the reactor network = ReactorNet({r}); +nSteps = 100; +tim(nSteps) = 0; +temp(nSteps) = 0; +x(nSteps,3) = 0; t = 0; dt = 1.0e-5; t0 = cputime; diff --git a/samples/matlab/surfreactor.m b/samples/matlab/surfreactor.m index 67fca1fad7..0745d83e79 100644 --- a/samples/matlab/surfreactor.m +++ b/samples/matlab/surfreactor.m @@ -19,6 +19,7 @@ setTemperature(surf, t); nsp = nSpecies(gas); +nSurfSp = nSpecies(surf); % create a reactor, and insert the gas r = IdealGasReactor(gas); @@ -50,13 +51,18 @@ network = ReactorNet({r}); % setTolerances(network, 1.0e-8, 1.0e-12); +nSteps = 100; +p0 = pressure(r); +names = {'CH4','CO','CO2','H2O'}; +x = zeros([nSteps 4]); +tim = zeros(nSteps); +temp = zeros(nSteps); +pres = zeros(nSteps); +cov = zeros([nSteps nSurfSp]); t = 0; dt = 0.1; t0 = cputime; -p0 = pressure(r); -names = {'CH4','CO','CO2','H2O'}; -x = zeros([100 4]); -for n = 1:100 +for n = 1:nSteps t = t + dt; advance(network, t); tim(n) = t; diff --git a/samples/matlab/tut2.m b/samples/matlab/tut2.m index ba2d646fd7..05c0f8edbd 100644 --- a/samples/matlab/tut2.m +++ b/samples/matlab/tut2.m @@ -49,7 +49,7 @@ % reaction mechanisms. Under Windows, these files may be located in % 'C:\Program Files\Common Files\Cantera', or in 'C:\cantera\data', % depending on how you installed Cantera and the options you -% specified. On a unix/linux/Mac OSX machine, they are usually kept +% specified. On a Unix/Linux/macOS machine, they are usually kept % in the 'data' subdirectory within the Cantera installation % directory. diff --git a/samples/matlab/tut4.m b/samples/matlab/tut4.m index bdd3cc8158..092068bbc0 100644 --- a/samples/matlab/tut4.m +++ b/samples/matlab/tut4.m @@ -54,12 +54,12 @@ for i = 1:nReactions(g) if isReversible(g,i) disp([i, rf(i), rr(i), (rf(i) - rr(i))/rf(i)]); - end + end end % You might be wondering how 'equilibrate' works. (Then again, you might -% not, in which case you can go on to the next tutorial now.) Method +% not, in which case you can go on to the next tutorial now.) Method % 'equilibrate' invokes Cantera's chemical equilibrium solver, which % uses an element potential method. The element potential method is % one of a class of equivalent 'nonstoichiometric' methods that all @@ -75,11 +75,11 @@ % does a few other things to generate a good starting guess and to % produce a reasonably robust algorithm. If you want to know more % about the details, look at the on-line documented source code of -% Cantera C++ class 'ChemEquil' at http://www.cantera.org. +% Cantera C++ class 'ChemEquil' at https://cantera.org. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% clear all cleanup %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % end of tutorial 4 -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/samples/matlab/tut5.m b/samples/matlab/tut5.m index 92eceb3cb3..f0a640a570 100644 --- a/samples/matlab/tut5.m +++ b/samples/matlab/tut5.m @@ -88,7 +88,7 @@ kc = equil_Kc(g); for i = 1:nReactions(g) - disp(sprintf('%50s %13.5g', eqs{i}, kc(i))) + fprintf('%50s %13.5g', eqs{i}, kc(i)) end % 6) Multipliers diff --git a/samples/matlab/tut7.m b/samples/matlab/tut7.m index b2a7440e6c..7bdbbf70e9 100644 --- a/samples/matlab/tut7.m +++ b/samples/matlab/tut7.m @@ -3,7 +3,7 @@ help tut7 % A variety of thermodynamic property methods are provided. -gas = air +gas = Air set(gas,'T',800,'P',oneatm) % temperature, pressure, density @@ -30,4 +30,4 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% clear all -cleanup \ No newline at end of file +cleanup