# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit
# for the Earth and Planetary Sciences
# Copyright (C) 2012 - 2017 by the BurnMan team, released under the GNU
# GPL v2 or later.
"""
SLB_2011
^^^^^^^^
Minerals from Stixrude & Lithgow-Bertelloni 2011 and references therein.
File autogenerated using SLBdata_to_burnman.py.
"""
from __future__ import absolute_import
from ..classes.mineral import Mineral
from ..classes.solution import Solution
from ..classes.solutionmodel import (
IdealSolution,
SymmetricRegularSolution,
AsymmetricRegularSolution,
)
from ..utils.chemistry import dictionarize_formula, formula_mass
"""
SOLID SOLUTIONS
from inv251010 of HeFESTo
"""
[docs]class c2c_pyroxene(Solution):
def __init__(self, molar_fractions=None):
self.name = "C2/c pyroxene"
self.solution_model = IdealSolution(
endmembers=[
[hp_clinoenstatite(), "[Mg]2Si2O6"],
[hp_clinoferrosilite(), "[Fe]2Si2O6"],
]
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class ca_ferrite_structured_phase(Solution):
def __init__(self, molar_fractions=None):
self.name = "calcium ferrite structured phase"
self.solution_model = IdealSolution(
endmembers=[
[mg_ca_ferrite(), "[Mg]Al[Al]O4"],
[fe_ca_ferrite(), "[Fe]Al[Al]O4"],
[na_ca_ferrite(), "[Na]Al[Si]O4"],
]
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class clinopyroxene(Solution):
def __init__(self, molar_fractions=None):
self.name = "clinopyroxene"
self.solution_model = AsymmetricRegularSolution(
endmembers=[
[diopside(), "[Ca][Mg][Si]2O6"],
[hedenbergite(), "[Ca][Fe][Si]2O6"],
[clinoenstatite(), "[Mg][Mg][Si]2O6"],
[ca_tschermaks(), "[Ca][Al][Si1/2Al1/2]2O6"],
[jadeite(), "[Na][Al][Si]2O6"],
],
alphas=[1.0, 1.0, 1.0, 3.5, 1.0],
energy_interaction=[
[0.0, 24.74e3, 26.0e3, 24.3e3],
[24.74e3, 0.0, 0.0e3],
[60.53136e3, 0.0],
[10.0e3],
],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class garnet(Solution):
def __init__(self, molar_fractions=None):
self.name = "garnet"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[pyrope(), "[Mg]3[Al][Al]Si3O12"],
[almandine(), "[Fe]3[Al][Al]Si3O12"],
[grossular(), "[Ca]3[Al][Al]Si3O12"],
[mg_majorite(), "[Mg]3[Mg][Si]Si3O12"],
[jd_majorite(), "[Na2/3Al1/3]3[Al][Si]Si3O12"],
],
energy_interaction=[
[0.0, 30.0e3, 21.20278e3, 0.0],
[0.0, 0.0, 0.0],
[57.77596e3, 0.0],
[0.0],
],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class akimotoite(Solution):
def __init__(self, molar_fractions=None):
self.name = "akimotoite/ilmenite"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[mg_akimotoite(), "[Mg][Si]O3"],
[fe_akimotoite(), "[Fe][Si]O3"],
[corundum(), "[Al][Al]O3"],
],
energy_interaction=[[0.0, 66.0e3], [0.0e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class ferropericlase(Solution):
def __init__(self, molar_fractions=None):
self.name = "magnesiowustite/ferropericlase"
self.solution_model = SymmetricRegularSolution(
endmembers=[[periclase(), "[Mg]O"], [wuestite(), "[Fe]O"]],
energy_interaction=[[13.0e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class mg_fe_olivine(Solution):
def __init__(self, molar_fractions=None):
self.name = "olivine"
self.solution_model = SymmetricRegularSolution(
endmembers=[[forsterite(), "[Mg]2SiO4"], [fayalite(), "[Fe]2SiO4"]],
energy_interaction=[[7.81322e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class orthopyroxene(Solution):
def __init__(self, molar_fractions=None):
self.name = "orthopyroxene"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[enstatite(), "[Mg][Mg]SiSiO6"],
[ferrosilite(), "[Fe][Fe]SiSiO6"],
[mg_tschermaks(), "[Mg][Al]AlSiO6"],
[ortho_diopside(), "[Ca][Mg]SiSiO6"],
], # Al avoidance, see Figure 3
energy_interaction=[[0.0, 0.0, 32.11352e3], [0.0, 0.0], [48.35316e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class plagioclase(Solution):
def __init__(self, molar_fractions=None):
self.name = "plagioclase"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[anorthite(), "[Ca][Al]2Si2O8"],
[albite(), "[Na][Al1/2Si1/2]2Si2O8"],
],
energy_interaction=[[26.0e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class post_perovskite(Solution):
def __init__(self, molar_fractions=None):
self.name = "post-perovskite/bridgmanite"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[mg_post_perovskite(), "[Mg][Si]O3"],
[fe_post_perovskite(), "[Fe][Si]O3"],
[al_post_perovskite(), "[Al][Al]O3"],
],
energy_interaction=[[0.0, 60.0e3], [0.0]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class mg_fe_perovskite(Solution):
def __init__(self, molar_fractions=None):
self.name = "magnesium silicate perovskite/bridgmanite"
self.solution_model = AsymmetricRegularSolution(
endmembers=[
[mg_perovskite(), "[Mg][Si]O3"],
[fe_perovskite(), "[Fe][Si]O3"],
[al_perovskite(), "[Al][Al]O3"],
],
energy_interaction=[[0.0, 116.0e3], [0.0]],
alphas=[1.0, 1.0, 0.39],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class mg_fe_ringwoodite(Solution):
def __init__(self, molar_fractions=None):
self.name = "ringwoodite"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[mg_ringwoodite(), "[Mg]2SiO4"],
[fe_ringwoodite(), "[Fe]2SiO4"],
],
energy_interaction=[[9.34084e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class mg_fe_aluminous_spinel(Solution):
def __init__(self, molar_fractions=None):
self.name = "spinel-hercynite binary, fixed order"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[spinel(), "[Mg3/4Al1/4]4[Al7/8Mg1/8]8O16"],
[hercynite(), "[Fe3/4Al1/4]4[Al7/8Fe1/8]8O16"],
],
energy_interaction=[[5.87646e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
[docs]class mg_fe_wadsleyite(Solution):
def __init__(self, molar_fractions=None):
self.name = "wadsleyite"
self.solution_model = SymmetricRegularSolution(
endmembers=[
[mg_wadsleyite(), "[Mg]2SiO4"],
[fe_wadsleyite(), "[Fe]2SiO4"],
],
energy_interaction=[[16.74718e3]],
)
Solution.__init__(self, molar_fractions=molar_fractions)
"""
ENDMEMBERS
"""
[docs]class anorthite(Mineral):
def __init__(self):
formula = "CaAl2Si2O8"
formula = dictionarize_formula(formula)
self.params = {
"name": "Anorthite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -4014619.0,
"V_0": 0.00010061,
"K_0": 84089150000.0,
"Kprime_0": 4.0,
"Debye_0": 752.3911,
"grueneisen_0": 0.39241,
"q_0": 1.0,
"G_0": 39900000000.0,
"Gprime_0": 1.09134,
"eta_s_0": 1.6254,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 4000.0,
"err_V_0": 0.0,
"err_K_0": 5000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 2.0,
"err_grueneisen_0": 0.05,
"err_q_0": 1.0,
"err_G_0": 3000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class albite(Mineral):
def __init__(self):
formula = "NaAlSi3O8"
formula = dictionarize_formula(formula)
self.params = {
"name": "Albite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -3718799.0,
"V_0": 0.000100452,
"K_0": 59761620000.0,
"Kprime_0": 4.0,
"Debye_0": 713.7824,
"grueneisen_0": 0.56704,
"q_0": 1.0,
"G_0": 36000000000.0,
"Gprime_0": 1.3855,
"eta_s_0": 1.04208,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 5000.0,
"err_V_0": 0.0,
"err_K_0": 5000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 13.0,
"err_grueneisen_0": 0.03,
"err_q_0": 1.0,
"err_G_0": 5000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class spinel(Mineral):
def __init__(self):
formula = "Mg4Al8O16"
formula = dictionarize_formula(formula)
self.params = {
"name": "Spinel",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -8667568.0,
"V_0": 0.000159048,
"K_0": 1.969428e11,
"Kprime_0": 5.68282,
"Debye_0": 842.8104,
"grueneisen_0": 1.02283,
"q_0": 2.71208,
"G_0": 1.085e11,
"Gprime_0": 0.37303,
"eta_s_0": 2.66282,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 43.76, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 32000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 33.0,
"err_grueneisen_0": 0.04,
"err_q_0": 0.6,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 0.6,
}
Mineral.__init__(self)
[docs]class hercynite(Mineral):
def __init__(self):
formula = "Fe4Al8O16"
formula = dictionarize_formula(formula)
self.params = {
"name": "Hercynite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -7324009.0,
"V_0": 0.000163372,
"K_0": 2.088965e11,
"Kprime_0": 5.68282,
"Debye_0": 763.231,
"grueneisen_0": 1.21719,
"q_0": 2.71208,
"G_0": 84500000000.0,
"Gprime_0": 0.37303,
"eta_s_0": 2.768,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 97.28, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 35000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 32.0,
"err_grueneisen_0": 0.07,
"err_q_0": 1.0,
"err_G_0": 13000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class forsterite(Mineral):
def __init__(self):
formula = "Mg2SiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Forsterite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2055403.0,
"V_0": 4.3603e-05,
"K_0": 1.279555e11,
"Kprime_0": 4.21796,
"Debye_0": 809.1703,
"grueneisen_0": 0.99282,
"q_0": 2.10672,
"G_0": 81599990000.0,
"Gprime_0": 1.46257,
"eta_s_0": 2.29972,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 1.0,
"err_grueneisen_0": 0.03,
"err_q_0": 0.2,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.1,
}
Mineral.__init__(self)
[docs]class fayalite(Mineral):
def __init__(self):
formula = "Fe2SiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fayalite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1370519.0,
"V_0": 4.629e-05,
"K_0": 1.349622e11,
"Kprime_0": 4.21796,
"Debye_0": 618.7007,
"grueneisen_0": 1.06023,
"q_0": 3.6466,
"G_0": 50899990000.0,
"Gprime_0": 1.46257,
"eta_s_0": 1.02497,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 2.0,
"err_grueneisen_0": 0.07,
"err_q_0": 1.0,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 0.6,
}
Mineral.__init__(self)
[docs]class mg_wadsleyite(Mineral):
def __init__(self):
formula = "Mg2SiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Wadsleyite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2027837.0,
"V_0": 4.0515e-05,
"K_0": 1.686948e11,
"Kprime_0": 4.3229,
"Debye_0": 843.4973,
"grueneisen_0": 1.2061,
"q_0": 2.0188,
"G_0": 1.12e11,
"Gprime_0": 1.44424,
"eta_s_0": 2.63683,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 3000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 7.0,
"err_grueneisen_0": 0.09,
"err_q_0": 1.0,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.2,
"err_eta_s_0": 0.4,
}
Mineral.__init__(self)
[docs]class fe_wadsleyite(Mineral):
def __init__(self):
formula = "Fe2SiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fe_Wadsleyite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1364668.0,
"V_0": 4.28e-05,
"K_0": 1.68591e11,
"Kprime_0": 4.3229,
"Debye_0": 665.4492,
"grueneisen_0": 1.2061,
"q_0": 2.0188,
"G_0": 72000000000.0,
"Gprime_0": 1.44424,
"eta_s_0": 1.04017,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 7000.0,
"err_V_0": 0.0,
"err_K_0": 13000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 21.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 12000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class mg_ringwoodite(Mineral):
def __init__(self):
formula = "Mg2SiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Ringwoodite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2017557.0,
"V_0": 3.9493e-05,
"K_0": 1.849009e11,
"Kprime_0": 4.22035,
"Debye_0": 877.7094,
"grueneisen_0": 1.10791,
"q_0": 2.3914,
"G_0": 1.23e11,
"Gprime_0": 1.35412,
"eta_s_0": 2.30461,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 8.0,
"err_grueneisen_0": 0.1,
"err_q_0": 0.4,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.5,
}
Mineral.__init__(self)
[docs]class fe_ringwoodite(Mineral):
def __init__(self):
formula = "Fe2SiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fe_Ringwoodite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1362772.0,
"V_0": 4.186e-05,
"K_0": 2.13412e11,
"Kprime_0": 4.22035,
"Debye_0": 677.7177,
"grueneisen_0": 1.27193,
"q_0": 2.3914,
"G_0": 92000000000.0,
"Gprime_0": 1.35412,
"eta_s_0": 1.77249,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 7000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 8.0,
"err_grueneisen_0": 0.23,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class enstatite(Mineral):
def __init__(self):
formula = "Mg2Si2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Enstatite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2913596.0,
"V_0": 6.2676e-05,
"K_0": 1.070768e11,
"Kprime_0": 7.02751,
"Debye_0": 812.1848,
"grueneisen_0": 0.78479,
"q_0": 3.43846,
"G_0": 76800000000.0,
"Gprime_0": 1.54596,
"eta_s_0": 2.50453,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 0.4,
"err_Debye_0": 4.0,
"err_grueneisen_0": 0.04,
"err_q_0": 0.4,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.1,
}
Mineral.__init__(self)
[docs]class ferrosilite(Mineral):
def __init__(self):
formula = "Fe2Si2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Ferrosilite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2225718.0,
"V_0": 6.5941e-05,
"K_0": 1.005386e11,
"Kprime_0": 7.02751,
"Debye_0": 674.4769,
"grueneisen_0": 0.71889,
"q_0": 3.43846,
"G_0": 52000000000.0,
"Gprime_0": 1.54596,
"eta_s_0": 1.07706,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 4000.0,
"err_V_0": 0.0,
"err_K_0": 4000000000.0,
"err_K_prime_0": 0.5,
"err_Debye_0": 10.0,
"err_grueneisen_0": 0.08,
"err_q_0": 1.0,
"err_G_0": 5000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class mg_tschermaks(Mineral):
def __init__(self):
formula = "MgAl2SiO6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Tschermaks",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -3002470.0,
"V_0": 5.914e-05,
"K_0": 1.070768e11,
"Kprime_0": 7.02751,
"Debye_0": 783.8404,
"grueneisen_0": 0.78479,
"q_0": 3.43846,
"G_0": 95950860000.0,
"Gprime_0": 1.54596,
"eta_s_0": 2.49099,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 9000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 24.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class ortho_diopside(Mineral):
def __init__(self):
formula = "CaMgSi2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Ortho_Diopside",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -3015827.0,
"V_0": 6.8054e-05,
"K_0": 1.070768e11,
"Kprime_0": 7.02751,
"Debye_0": 744.6988,
"grueneisen_0": 0.78479,
"q_0": 3.43846,
"G_0": 58458950000.0,
"Gprime_0": 1.54596,
"eta_s_0": 1.36161,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 3000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 9.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class diopside(Mineral):
def __init__(self):
formula = "CaMgSi2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Diopside",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -3029531.0,
"V_0": 6.6039e-05,
"K_0": 1.122413e11,
"Kprime_0": 5.23885,
"Debye_0": 781.6146,
"grueneisen_0": 0.95873,
"q_0": 1.52852,
"G_0": 67000000000.0,
"Gprime_0": 1.37293,
"eta_s_0": 1.57351,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 5000000000.0,
"err_K_prime_0": 1.8,
"err_Debye_0": 3.0,
"err_grueneisen_0": 0.05,
"err_q_0": 2.0,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class hedenbergite(Mineral):
def __init__(self):
formula = "CaFeSi2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Hedenbergite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2677330.0,
"V_0": 6.7867e-05,
"K_0": 1.192555e11,
"Kprime_0": 5.23885,
"Debye_0": 701.5851,
"grueneisen_0": 0.93516,
"q_0": 1.52852,
"G_0": 61000000000.0,
"Gprime_0": 1.17647,
"eta_s_0": 1.5703,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 45000.0,
"err_V_0": 0.0,
"err_K_0": 4000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 2.0,
"err_grueneisen_0": 0.06,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class clinoenstatite(Mineral):
def __init__(self):
formula = "Mg2Si2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Clinoenstatite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2905918.0,
"V_0": 6.25e-05,
"K_0": 1.122413e11,
"Kprime_0": 5.23885,
"Debye_0": 805.0547,
"grueneisen_0": 0.95873,
"q_0": 1.52852,
"G_0": 79496860000.0,
"Gprime_0": 1.62901,
"eta_s_0": 1.69074,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 3000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 10.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class ca_tschermaks(Mineral):
def __init__(self):
formula = "CaAl2SiO6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Ca_Tschermaks",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -3120253.0,
"V_0": 6.3574e-05,
"K_0": 1.122413e11,
"Kprime_0": 5.23885,
"Debye_0": 803.6626,
"grueneisen_0": 0.78126,
"q_0": 1.52852,
"G_0": 75160660000.0,
"Gprime_0": 1.54016,
"eta_s_0": 1.9672,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 11.525, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 5000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 5.0,
"err_grueneisen_0": 0.0,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class jadeite(Mineral):
def __init__(self):
formula = "NaAlSi2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "Jadeite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2855192.0,
"V_0": 6.0508e-05,
"K_0": 1.422873e11,
"Kprime_0": 5.23885,
"Debye_0": 820.7623,
"grueneisen_0": 0.903,
"q_0": 0.39234,
"G_0": 85000000000.0,
"Gprime_0": 1.37398,
"eta_s_0": 2.18453,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 3000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 12.0,
"err_grueneisen_0": 0.08,
"err_q_0": 1.4,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class hp_clinoenstatite(Mineral):
def __init__(self):
formula = "Mg2Si2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "HP_Clinoenstatite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2905788.0,
"V_0": 6.076e-05,
"K_0": 1.160254e11,
"Kprime_0": 6.23685,
"Debye_0": 824.4439,
"grueneisen_0": 1.12473,
"q_0": 0.20401,
"G_0": 87927170000.0,
"Gprime_0": 1.84119,
"eta_s_0": 2.14181,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 3000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.3,
"err_Debye_0": 7.0,
"err_grueneisen_0": 0.05,
"err_q_0": 0.5,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.5,
}
Mineral.__init__(self)
[docs]class hp_clinoferrosilite(Mineral):
def __init__(self):
formula = "Fe2Si2O6"
formula = dictionarize_formula(formula)
self.params = {
"name": "HP_Clinoferrosilite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2222183.0,
"V_0": 6.385413e-05,
"K_0": 1.160254e11,
"Kprime_0": 6.23685,
"Debye_0": 691.564,
"grueneisen_0": 1.12473,
"q_0": 0.20401,
"G_0": 70623090000.0,
"Gprime_0": 1.84119,
"eta_s_0": 0.79216,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 26.76, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 4000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 11.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class ca_perovskite(Mineral):
def __init__(self):
formula = "CaSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Ca_Perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1463358.0,
"V_0": 2.745e-05,
"K_0": 2.36e11,
"Kprime_0": 3.9,
"Debye_0": 795.779,
"grueneisen_0": 1.88839,
"q_0": 0.89769,
"G_0": 1.568315e11,
"Gprime_0": 2.22713,
"eta_s_0": 1.28818,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 8000.0,
"err_V_0": 0.0,
"err_K_0": 4000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 44.0,
"err_grueneisen_0": 0.07,
"err_q_0": 1.6,
"err_G_0": 12000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class mg_akimotoite(Mineral):
def __init__(self):
formula = "MgSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Akimotoite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1410850.0,
"V_0": 2.6354e-05,
"K_0": 2.10706e11,
"Kprime_0": 5.62088,
"Debye_0": 935.9778,
"grueneisen_0": 1.18984,
"q_0": 2.34514,
"G_0": 1.32e11,
"Gprime_0": 1.57889,
"eta_s_0": 2.80782,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 4000000000.0,
"err_K_prime_0": 0.8,
"err_Debye_0": 12.0,
"err_grueneisen_0": 0.13,
"err_q_0": 0.8,
"err_G_0": 8000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class fe_akimotoite(Mineral):
def __init__(self):
formula = "FeSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fe_Akimotoite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1067598.0,
"V_0": 2.6854e-05,
"K_0": 2.10706e11,
"Kprime_0": 5.62088,
"Debye_0": 887.8709,
"grueneisen_0": 1.18984,
"q_0": 2.34514,
"G_0": 1.523046e11,
"Gprime_0": 1.57889,
"eta_s_0": 3.5716,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 21000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 120.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class corundum(Mineral):
def __init__(self):
formula = "AlAlO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Corundum",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1582454.0,
"V_0": 2.5577e-05,
"K_0": 2.525457e11,
"Kprime_0": 4.33728,
"Debye_0": 932.5696,
"grueneisen_0": 1.32442,
"q_0": 1.30316,
"G_0": 1.632e11,
"Gprime_0": 1.64174,
"eta_s_0": 2.8316,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 5000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 3.0,
"err_grueneisen_0": 0.04,
"err_q_0": 0.2,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.2,
}
Mineral.__init__(self)
[docs]class pyrope(Mineral):
def __init__(self):
formula = "Mg3Al2Si3O12"
formula = dictionarize_formula(formula)
self.params = {
"name": "Pyrope",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -5936538.0,
"V_0": 0.00011308,
"K_0": 1.702396e11,
"Kprime_0": 4.11067,
"Debye_0": 823.2102,
"grueneisen_0": 1.01424,
"q_0": 1.42169,
"G_0": 93699990000.0,
"Gprime_0": 1.35756,
"eta_s_0": 0.98186,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 10000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 0.3,
"err_Debye_0": 4.0,
"err_grueneisen_0": 0.06,
"err_q_0": 0.5,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.2,
"err_eta_s_0": 0.3,
}
Mineral.__init__(self)
[docs]class almandine(Mineral):
def __init__(self):
formula = "Fe3Al2Si3O12"
formula = dictionarize_formula(formula)
self.params = {
"name": "Almandine",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -4935516.0,
"V_0": 0.00011543,
"K_0": 1.738963e11,
"Kprime_0": 4.91341,
"Debye_0": 741.356,
"grueneisen_0": 1.06495,
"q_0": 1.42169,
"G_0": 96000000000.0,
"Gprime_0": 1.40927,
"eta_s_0": 2.09292,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 40.14, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 29000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 5.0,
"err_grueneisen_0": 0.06,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class grossular(Mineral):
def __init__(self):
formula = "Ca3Al2Si3O12"
formula = dictionarize_formula(formula)
self.params = {
"name": "Grossular",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -6277935.0,
"V_0": 0.00012512,
"K_0": 1.670622e11,
"Kprime_0": 3.91544,
"Debye_0": 822.743,
"grueneisen_0": 1.05404,
"q_0": 1.88887,
"G_0": 1.09e11,
"Gprime_0": 1.16274,
"eta_s_0": 2.38418,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 11000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 2.0,
"err_grueneisen_0": 0.06,
"err_q_0": 0.2,
"err_G_0": 4000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.1,
}
Mineral.__init__(self)
[docs]class mg_majorite(Mineral):
def __init__(self):
formula = "Mg4Si4O12"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Majorite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -5691614.0,
"V_0": 0.000114324,
"K_0": 1.651183e11,
"Kprime_0": 4.21183,
"Debye_0": 822.458,
"grueneisen_0": 0.97682,
"q_0": 1.53581,
"G_0": 84999990000.0,
"Gprime_0": 1.42969,
"eta_s_0": 1.0178,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 10000.0,
"err_V_0": 0.0,
"err_K_0": 3000000000.0,
"err_K_prime_0": 0.3,
"err_Debye_0": 4.0,
"err_grueneisen_0": 0.07,
"err_q_0": 0.5,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.2,
"err_eta_s_0": 0.3,
}
Mineral.__init__(self)
[docs]class jd_majorite(Mineral):
def __init__(self):
formula = "Na2Al2Si4O12"
formula = dictionarize_formula(formula)
self.params = {
"name": "Jd_Majorite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -5518542.0,
"V_0": 0.00011094,
"K_0": 1.770772e11,
"Kprime_0": 4.11067,
"Debye_0": 895.914,
"grueneisen_0": 1.01424,
"q_0": 1.42169,
"G_0": 1.25e11,
"Gprime_0": 1.35756,
"eta_s_0": 3.30517,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 14000.0,
"err_V_0": 0.0,
"err_K_0": 7000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 18.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 4000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class quartz(Mineral):
def __init__(self):
formula = "SiO2"
formula = dictionarize_formula(formula)
self.params = {
"name": "Quartz",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -858853.4,
"V_0": 2.367003e-05,
"K_0": 49547430000.0,
"Kprime_0": 4.33155,
"Debye_0": 816.3307,
"grueneisen_0": -0.00296,
"q_0": 1.0,
"G_0": 44856170000.0,
"Gprime_0": 0.95315,
"eta_s_0": 2.36469,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["landau", {"Tc_0": 847.0, "S_D": 5.164, "V_D": 1.222e-06}]
]
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 31.0,
"err_grueneisen_0": 0.05,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class coesite(Mineral):
def __init__(self):
formula = "SiO2"
formula = dictionarize_formula(formula)
self.params = {
"name": "Coesite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -855068.5,
"V_0": 2.0657e-05,
"K_0": 1.135856e11,
"Kprime_0": 4.0,
"Debye_0": 852.4267,
"grueneisen_0": 0.39157,
"q_0": 1.0,
"G_0": 61600010000.0,
"Gprime_0": 1.24734,
"eta_s_0": 2.39793,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 9.0,
"err_grueneisen_0": 0.05,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class stishovite(Mineral):
def __init__(self):
formula = "SiO2"
formula = dictionarize_formula(formula)
self.params = {
"name": "Stishovite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -818984.6,
"V_0": 1.4017e-05,
"K_0": 3.143352e11,
"Kprime_0": 3.75122,
"Debye_0": 1107.824,
"grueneisen_0": 1.37466,
"q_0": 2.83517,
"G_0": 2.2e11,
"Gprime_0": 1.93334,
"eta_s_0": 4.60904,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["landau", {"Tc_0": -4250.0, "S_D": 0.012, "V_D": 1e-09}]
]
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 8000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 13.0,
"err_grueneisen_0": 0.17,
"err_q_0": 2.2,
"err_G_0": 12000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class seifertite(Mineral):
def __init__(self):
formula = "SiO2"
formula = dictionarize_formula(formula)
self.params = {
"name": "Seifertite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -794335.4,
"V_0": 1.367e-05,
"K_0": 3.275843e11,
"Kprime_0": 4.01553,
"Debye_0": 1140.772,
"grueneisen_0": 1.37466,
"q_0": 2.83517,
"G_0": 2.274532e11,
"Gprime_0": 1.76965,
"eta_s_0": 4.97108,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 2000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 16.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class mg_perovskite(Mineral):
def __init__(self):
formula = "MgSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1368283.0,
"V_0": 2.4445e-05,
"K_0": 2.505264e11,
"Kprime_0": 4.14,
"Debye_0": 905.9412,
"grueneisen_0": 1.56508,
"q_0": 1.10945,
"G_0": 1.729e11,
"Gprime_0": 1.69037,
"eta_s_0": 2.56536,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 3000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 5.0,
"err_grueneisen_0": 0.05,
"err_q_0": 0.3,
"err_G_0": 2000000000.0,
"err_Gprime_0": 0.0,
"err_eta_s_0": 0.3,
}
Mineral.__init__(self)
[docs]class fe_perovskite(Mineral):
def __init__(self):
formula = "FeSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fe_Perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1040920.0,
"V_0": 2.5485e-05,
"K_0": 2.721152e11,
"Kprime_0": 4.14,
"Debye_0": 870.8122,
"grueneisen_0": 1.56508,
"q_0": 1.10945,
"G_0": 1.326849e11,
"Gprime_0": 1.37485,
"eta_s_0": 2.29211,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 6000.0,
"err_V_0": 0.0,
"err_K_0": 40000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 26.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 40000000000.0,
"err_Gprime_0": 0.0,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class al_perovskite(Mineral):
def __init__(self):
formula = "AlAlO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Al_perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1533878.0,
"V_0": 2.4944e-05,
"K_0": 2.582e11,
"Kprime_0": 4.14,
"Debye_0": 886.4601,
"grueneisen_0": 1.56508,
"q_0": 1.10945,
"G_0": 1.713116e11,
"Gprime_0": 1.49706,
"eta_s_0": 2.47126,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 2000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 0.5,
"err_Debye_0": 7.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.5,
}
Mineral.__init__(self)
[docs]class mg_post_perovskite(Mineral):
def __init__(self):
formula = "MgSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Post_Perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1348641.0,
"V_0": 2.4419e-05,
"K_0": 2.312e11,
"Kprime_0": 4.0,
"Debye_0": 855.8173,
"grueneisen_0": 1.89155,
"q_0": 1.09081,
"G_0": 1.50167e11,
"Gprime_0": 1.97874,
"eta_s_0": 1.16704,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 3000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 7.0,
"err_grueneisen_0": 0.03,
"err_q_0": 0.1,
"err_G_0": 4000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.2,
}
Mineral.__init__(self)
[docs]class fe_post_perovskite(Mineral):
def __init__(self):
formula = "FeSiO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fe_Post_Perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -981806.9,
"V_0": 2.5459e-05,
"K_0": 2.312e11,
"Kprime_0": 4.0,
"Debye_0": 781.3465,
"grueneisen_0": 1.89155,
"q_0": 1.09081,
"G_0": 1.295e11,
"Gprime_0": 1.44675,
"eta_s_0": 1.36382,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 21000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 52.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 5000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class al_post_perovskite(Mineral):
def __init__(self):
formula = "AlAlO3"
formula = dictionarize_formula(formula)
self.params = {
"name": "Al_Post_Perovskite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1377582.0,
"V_0": 2.3847e-05,
"K_0": 2.49e11,
"Kprime_0": 4.0,
"Debye_0": 762.1951,
"grueneisen_0": 1.64573,
"q_0": 1.09081,
"G_0": 91965310000.0,
"Gprime_0": 1.81603,
"eta_s_0": 2.83762,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 4000.0,
"err_V_0": 0.0,
"err_K_0": 20000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 9.0,
"err_grueneisen_0": 0.02,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.2,
}
Mineral.__init__(self)
[docs]class periclase(Mineral):
def __init__(self):
formula = "MgO"
formula = dictionarize_formula(formula)
self.params = {
"name": "Periclase",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -569444.6,
"V_0": 1.1244e-05,
"K_0": 1.613836e11,
"Kprime_0": 3.84045,
"Debye_0": 767.0977,
"grueneisen_0": 1.36127,
"q_0": 1.7217,
"G_0": 1.309e11,
"Gprime_0": 2.1438,
"eta_s_0": 2.81765,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 0.0,
"err_V_0": 0.0,
"err_K_0": 3000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 9.0,
"err_grueneisen_0": 0.05,
"err_q_0": 0.2,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 0.2,
}
Mineral.__init__(self)
[docs]class wuestite(Mineral):
def __init__(self):
formula = "FeO"
formula = dictionarize_formula(formula)
self.params = {
"name": "Wuestite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -242146.0,
"V_0": 1.2264e-05,
"K_0": 1.794442e11,
"Kprime_0": 4.9376,
"Debye_0": 454.1592,
"grueneisen_0": 1.53047,
"q_0": 1.7217,
"G_0": 59000000000.0,
"Gprime_0": 1.44673,
"eta_s_0": -0.05731,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 1000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.2,
"err_Debye_0": 21.0,
"err_grueneisen_0": 0.13,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class mg_ca_ferrite(Mineral):
def __init__(self):
formula = "MgAl2O4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Mg_Ca_Ferrite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2122169.0,
"V_0": 3.6177e-05,
"K_0": 2.106663e11,
"Kprime_0": 4.0528,
"Debye_0": 838.6291,
"grueneisen_0": 1.31156,
"q_0": 1.0,
"G_0": 1.29826e11,
"Gprime_0": 1.75878,
"eta_s_0": 2.1073,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 4000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 16.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class fe_ca_ferrite(Mineral):
def __init__(self):
formula = "FeAl2O4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Fe_Ca_Ferrite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1790284.0,
"V_0": 3.7258e-05,
"K_0": 2.106663e11,
"Kprime_0": 4.0528,
"Debye_0": 804.1986,
"grueneisen_0": 1.31156,
"q_0": 1.0,
"G_0": 1.535236e11,
"Gprime_0": 1.75878,
"eta_s_0": 3.0268,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.property_modifiers = [
["linear", {"delta_E": 0.0, "delta_S": 13.38, "delta_V": 0.0}]
]
self.uncertainties = {
"err_F_0": 25000.0,
"err_V_0": 0.0,
"err_K_0": 10000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 69.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class na_ca_ferrite(Mineral):
def __init__(self):
formula = "NaAlSiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Na_Ca_Ferrite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1844129.0,
"V_0": 3.627e-05,
"K_0": 1.613385e11,
"Kprime_0": 4.32479,
"Debye_0": 812.4769,
"grueneisen_0": 0.69428,
"q_0": 1.0,
"G_0": 1.220049e11,
"Gprime_0": 2.07687,
"eta_s_0": 2.79016,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 11000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.1,
"err_Debye_0": 51.0,
"err_grueneisen_0": 0.3,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.1,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class kyanite(Mineral):
def __init__(self):
formula = "Al2SiO5"
formula = dictionarize_formula(formula)
self.params = {
"name": "Kyanite",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -2446058.0,
"V_0": 4.4227e-05,
"K_0": 1.6e11,
"Kprime_0": 4.0,
"Debye_0": 943.1665,
"grueneisen_0": 0.9255,
"q_0": 1.0,
"G_0": 1.204033e11,
"Gprime_0": 1.7308,
"eta_s_0": 2.96665,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 4000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 0.0,
"err_Debye_0": 8.0,
"err_grueneisen_0": 0.07,
"err_q_0": 1.0,
"err_G_0": 10000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
[docs]class nepheline(Mineral):
def __init__(self):
formula = "NaAlSiO4"
formula = dictionarize_formula(formula)
self.params = {
"name": "Nepheline",
"formula": formula,
"equation_of_state": "slb3",
"F_0": -1992104.0,
"V_0": 5.46684e-05,
"K_0": 53077990000.0,
"Kprime_0": 4.0,
"Debye_0": 700.9422,
"grueneisen_0": 0.69428,
"q_0": 1.0,
"G_0": 30700000000.0,
"Gprime_0": 1.33031,
"eta_s_0": 0.6291,
"n": sum(formula.values()),
"molar_mass": formula_mass(formula),
}
self.uncertainties = {
"err_F_0": 3000.0,
"err_V_0": 0.0,
"err_K_0": 1000000000.0,
"err_K_prime_0": 1.0,
"err_Debye_0": 13.0,
"err_grueneisen_0": 0.03,
"err_q_0": 1.0,
"err_G_0": 1000000000.0,
"err_Gprime_0": 0.5,
"err_eta_s_0": 1.0,
}
Mineral.__init__(self)
"""
Mineral aliases
"""
# Feldspars
ab = albite
an = anorthite
# LP Spinels
sp = spinel
hc = hercynite
# Olivine polymorphs
fo = forsterite
fa = fayalite
mgwa = mg_wadsleyite
fewa = fe_wadsleyite
mgri = mg_ringwoodite
feri = fe_ringwoodite
# Orthopyroxenes
en = enstatite
fs = ferrosilite
mgts = mg_tschermaks
odi = ortho_diopside
# Clinopyroxenes
di = diopside
he = hedenbergite
cen = clinoenstatite
cats = ca_tschermaks
jd = jadeite
mgc2 = hp_clinoenstatite
fec2 = hp_clinoferrosilite
hpcen = hp_clinoenstatite
hpcfs = hp_clinoferrosilite
# Perovskites
mgpv = mg_perovskite
mg_bridgmanite = mg_perovskite
fepv = fe_perovskite
fe_bridgmanite = fe_perovskite
alpv = al_perovskite
capv = ca_perovskite
# Ilmenite group
mgil = mg_akimotoite
feil = fe_akimotoite
co = corundum
# Garnet group
py = pyrope
al = almandine
gr = grossular
mgmj = mg_majorite
jdmj = jd_majorite
# Quartz polymorphs
qtz = quartz
coes = coesite
st = stishovite
seif = seifertite
# Post perovskites
mppv = mg_post_perovskite
fppv = fe_post_perovskite
appv = al_post_perovskite
# Magnesiowuestite
pe = periclase
wu = wuestite
# Calcium ferrite structured phases
mgcf = mg_ca_ferrite
fecf = fe_ca_ferrite
nacf = na_ca_ferrite
# Al2SiO5 polymorphs
ky = kyanite
# Nepheline group
neph = nepheline
# Solid solution aliases
c2c = c2c_pyroxene
cf = ca_ferrite_structured_phase
cpx = clinopyroxene
gt = garnet
il = akimotoite
ilmenite_group = akimotoite
mw = ferropericlase
magnesiowuestite = ferropericlase
ol = mg_fe_olivine
opx = orthopyroxene
plag = plagioclase
ppv = post_perovskite
pv = mg_fe_perovskite
mg_fe_bridgmanite = mg_fe_perovskite
mg_fe_silicate_perovskite = mg_fe_perovskite
ri = mg_fe_ringwoodite
spinel_group = mg_fe_aluminous_spinel
wa = mg_fe_wadsleyite
spinelloid_III = mg_fe_wadsleyite