GASES = {"O2", "F2", "H2", "N2", "CO", "CO2", "H2O"}
GAS_RELEASE = {"O2", "CO", "CO2", "H2O", "N2"}

# THERMODYNAMIC DATA COMPILED FROM BARIN THERMOCHEMICAL TABLES AND NBS THERMOCHEMICAL TABLES
ST = {
    "O2": {
        0: 0,
        298: 0.3170,
        300: 0.3192,
        400: 0.4433,
        500: 0.5718,
        600: 0.7041,
        700: 0.8396,
        800: 0.9781,
        900: 1.1190,
        1000: 1.2623,
        1100: 1.4075,
        1200: 1.5547,
        1300: 1.7036,
        1400: 1.8541,
        1500: 2.0060,
        1600: 2.1594,
        1700: 2.3141,
        1800: 2.4700,
        1900: 2.6271,
        2000: 2.7854,
    },
    "H2": {
        0: 0,
        298: 0.2019,
        300: 0.2034,
        400: 0.2886,
        500: 0.3776,
        600: 0.4697,
        700: 0.5645,
        800: 0.6614,
        900: 0.7605,
        1000: 0.8614,
        1100: 0.9640,
        1200: 1.0683,
        1300: 1.1741,
        1400: 1.2815,
        1500: 1.3902,
        1600: 1.5003,
        1700: 1.6116,
        1800: 1.7242,
        1900: 1.8380,
        2000: 1.9528,
    },
    "CO": {
        0: 0,
        298: 0.3054,
        300: 0.3076,
        400: 0.4275,
        500: 0.5515,
        600: 0.6788,
        700: 0.8092,
        800: 0.9423,
        900: 1.0778,
        1000: 1.2155,
        1100: 1.3552,
        1200: 1.4967,
        1300: 1.6400,
        1400: 1.7848,
        1500: 1.9311,
        1600: 2.0788,
        1700: 2.2277,
        1800: 2.3779,
        1900: 2.5291,
        2000: 2.6815,
    },
    "CO2": {
        0: 0,
        298: 0.2202,
        300: 0.2218,
        400: 0.3113,
        500: 0.4057,
        600: 0.5042,
        700: 0.6064,
        800: 0.7116,
        900: 0.8197,
        1000: 0.9303,
        1100: 1.0432,
        1200: 1.1582,
        1300: 1.2751,
        1400: 1.3938,
        1500: 1.5141,
        1600: 1.6360,
        1700: 1.7593,
        1800: 1.8839,
        1900: 2.0098,
        2000: 2.1369,
    },
    "H2O": {
        0: 0,
        298: 0.1946,
        300: 0.1961,
        400: 0.2749,
        500: 0.3570,
        600: 0.4419,
        700: 0.5293,
        800: 0.6189,
        900: 0.7107,
        1000: 0.8045,
        1100: 0.9001,
        1200: 0.9975,
        1300: 1.0966,
        1400: 1.1972,
        1500: 1.2994,
        1600: 1.4030,
        1700: 1.5079,
        1800: 1.6142,
        1900: 1.7216,
        2000: 1.8303,
    },
    "N2": {
        0: 0,
        298: 0.2959,
        300: 0.2981,
        400: 0.4149,
        500: 0.5356,
        600: 0.6596,
        700: 0.7866,
        800: 0.9161,
        900: 1.0481,
        1000: 1.1822,
        1100: 1.3184,
        1200: 1.4563,
        1300: 1.5960,
        1400: 1.7372,
        1500: 1.8799,
        1600: 2.0239,
        1700: 2.1693,
        1800: 2.3158,
        1900: 2.4634,
        2000: 2.6122,
    },
}

# Note, default experiment derived value for CO2 here is -1.3583 eV/atom. We include
# a correction factor that ensures MP data for carbonates yield accurate decomposition energies.
H = {"CO": -0.5897, "CO2": -1.3583 - 0.2482, "H2O": -0.82547}

DEFAULT_GAS_PRESSURES = {
    "O2": 0.2095,
    "CO2": 0.000394737,
    "N2": 0.7809,
    "H2": 0.1,
    "H2O": 0.1,
    "F2": 0.1,
}

GASES = {"O2", "F2", "H2", "N2", "CO", "CO2", "H2O"}
GAS_RELEASE = {"O2", "CO", "CO2", "H2O", "N2"}

# THERMODYNAMIC DATA COMPILED FROM BARIN THERMOCHEMICAL TABLES AND NBS THERMOCHEMICAL TABLES
ST = {
    "O2": {
        0: 0,
        298: 0.3170,
        300: 0.3192,
        400: 0.4433,
        500: 0.5718,
        600: 0.7041,
        700: 0.8396,
        800: 0.9781,
        900: 1.1190,
        1000: 1.2623,
        1100: 1.4075,
        1200: 1.5547,
        1300: 1.7036,
        1400: 1.8541,
        1500: 2.0060,
        1600: 2.1594,
        1700: 2.3141,
        1800: 2.4700,
        1900: 2.6271,
        2000: 2.7854,
    },
    "H2": {
        0: 0,
        298: 0.2019,
        300: 0.2034,
        400: 0.2886,
        500: 0.3776,
        600: 0.4697,
        700: 0.5645,
        800: 0.6614,
        900: 0.7605,
        1000: 0.8614,
        1100: 0.9640,
        1200: 1.0683,
        1300: 1.1741,
        1400: 1.2815,
        1500: 1.3902,
        1600: 1.5003,
        1700: 1.6116,
        1800: 1.7242,
        1900: 1.8380,
        2000: 1.9528,
    },
    "CO": {
        0: 0,
        298: 0.3054,
        300: 0.3076,
        400: 0.4275,
        500: 0.5515,
        600: 0.6788,
        700: 0.8092,
        800: 0.9423,
        900: 1.0778,
        1000: 1.2155,
        1100: 1.3552,
        1200: 1.4967,
        1300: 1.6400,
        1400: 1.7848,
        1500: 1.9311,
        1600: 2.0788,
        1700: 2.2277,
        1800: 2.3779,
        1900: 2.5291,
        2000: 2.6815,
    },
    "CO2": {
        0: 0,
        298: 0.2202,
        300: 0.2218,
        400: 0.3113,
        500: 0.4057,
        600: 0.5042,
        700: 0.6064,
        800: 0.7116,
        900: 0.8197,
        1000: 0.9303,
        1100: 1.0432,
        1200: 1.1582,
        1300: 1.2751,
        1400: 1.3938,
        1500: 1.5141,
        1600: 1.6360,
        1700: 1.7593,
        1800: 1.8839,
        1900: 2.0098,
        2000: 2.1369,
    },
    "H2O": {
        0: 0,
        298: 0.1946,
        300: 0.1961,
        400: 0.2749,
        500: 0.3570,
        600: 0.4419,
        700: 0.5293,
        800: 0.6189,
        900: 0.7107,
        1000: 0.8045,
        1100: 0.9001,
        1200: 0.9975,
        1300: 1.0966,
        1400: 1.1972,
        1500: 1.2994,
        1600: 1.4030,
        1700: 1.5079,
        1800: 1.6142,
        1900: 1.7216,
        2000: 1.8303,
    },
    "N2": {
        0: 0,
        298: 0.2959,
        300: 0.2981,
        400: 0.4149,
        500: 0.5356,
        600: 0.6596,
        700: 0.7866,
        800: 0.9161,
        900: 1.0481,
        1000: 1.1822,
        1100: 1.3184,
        1200: 1.4563,
        1300: 1.5960,
        1400: 1.7372,
        1500: 1.8799,
        1600: 2.0239,
        1700: 2.1693,
        1800: 2.3158,
        1900: 2.4634,
        2000: 2.6122,
    },
}

# Note, default experiment derived value for CO2 here is -1.3583 eV/atom. We include
# a correction factor that ensures MP data for carbonates yield accurate decomposition energies.
H = {"CO": -0.5897, "CO2": -1.3583 - 0.2482, "H2O": -0.82547}

DEFAULT_GAS_PRESSURES = {
    "O2": 0.2095,
    "CO2": 0.000394737,
    "N2": 0.7809,
    "H2": 0.1,
    "H2O": 0.1,
    "F2": 0.1,
}

# THERMODYNAMIC DATA COMPILED FROM BARIN THERMOCHEMICAL TABLES AND NBS THERMOCHEMICAL TABLES # Note, default experiment derived value for CO2 here is -1.3583 eV/atom. We include # a correction factor that ensures MP data for carbonates yield accurate decomposition energies.