generator: ctml2yaml + manual merge
cantera-version: 2.6.0a2
date: Sat, 15 May 2021 23:37:01 -0400
input-files: [test_problems/VCSnonideal/LatticeSolid_LiSi/Li7Si3_ls.xml,
  test_problems/VCSnonideal/LatticeSolid_LiSi/LiKCl_liquid.xml,
  test_problems/VCSnonideal/LatticeSolid_LiSi/Li_Liquid.xml]

phases:
- name: Li7Si3_and_Interstitials(S)
  elements: [Li, Si]
  thermo: compound-lattice
  composition:
    Li7Si3(S): 1.0
    Li7Si3_Interstitial: 1.0
- name: LiFixed
  elements: [Li]
  species:
  - species_LiSi(S): [LiFixed]
  thermo: fixed-stoichiometry
- name: Li7Si3(S)
  elements: [Li, Si]
  species:
  - species_LiSi(S): [Li7Si3(S)]
  thermo: fixed-stoichiometry
- name: Li7Si3_Interstitial
  elements: [Li, Si]
  species:
  - species_LiSi(S): [Li(i), V(i)]
  thermo: lattice
  site-density: 0.01046344 gmol/cm^3
  state: {T: 725.0 K, P: 1.0 atm, X: {Li(i): 0.01, V(i): 0.99}}
- name: MoltenSalt_electrolyte
  elements: [Li, K, Cl]
  species:
  - species_MoltenSalt: [LiCl(L), KCl(L)]
  thermo: Margules
  interactions:
  - species: [KCl(L), LiCl(L)]
    excess-enthalpy: [-17570. J/gmol, -377 J/gmol]
    excess-entropy: [-7.627 J/gmol/K, 4.958 J/gmol/K]
- name: Li(L)
  elements: [Li]
  species:
  - species_Li(L): [Li(L)]
  thermo: fixed-stoichiometry
  state: {T: 300.0 K, P: 1.01325e+05 Pa}

species_LiSi(S):
- name: Li7Si3(S)
  composition: {Li: 7.0, Si: 3.0}
  thermo:
    model: Shomate
    temperature-ranges: [250.0, 700.0, 2700.0]
    data:
    - [295.73961, -6.753295, -44.538551, 29.738846, -1.022387, -348.88919, 554.35647]
    - [250.51429, 51.125155, -28.341244, 6.242135, 1.346861, -328.46578, 498.84106]
  equation-of-state:
    model: constant-volume
    density: 1.39 g/cm^3
- name: Li7d3Si(S)
  composition: {Li: 2.3333333333333, Si: 1.0}
  thermo:
    model: Shomate
    temperature-ranges: [250.0, 700.0, 2700.0]
    data:
    - [98.57987, -2.2510983, -14.846184, 9.9129487, -0.34079567, -116.2964, 184.78549]
    - [83.504763, 17.041718, -9.4470813, 2.0807117, 0.44895367, -109.48859, 166.28035]
- name: Li(i)
  composition: {Li: 1.0}
  thermo:
    model: constant-cp
    T0: 298.15 K
    h0: 0.0 J/gmol
    s0: 20.0 J/mol/K
    cp0: 20.0 J/mol/K
    T-max: 5000.0
- name: V(i)
  composition: {}
  thermo:
    model: constant-cp
    T0: 298.15 K
    h0: 89.8 J/mol
    s0: 0.0 J/mol/K
    cp0: 0.0 J/mol/K
    T-max: 5000.0
- name: LiFixed
  composition: {Li: 1.0}
  thermo:
    model: constant-cp
    T0: 298.15 K
    h0: -2.3e+07 J/kmol
    s0: 0.0 J/mol/K
    cp0: 0.0 J/mol/K
    T-max: 5000.0
  equation-of-state:
    model: constant-volume
    density: 0.534 g/cm^3

species_MoltenSalt:
- name: Li+
  composition: {Li: 1.0, E: -1.0}
  thermo:
    model: Shomate
    temperature-ranges: [700.0, 2000.0]
    data:
    - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- name: K+
  composition: {K: 1.0, E: -1.0}
- name: Cl-
  composition: {E: 1.0}
- name: KCl(L)
  composition: {K: 1.0, Cl: 1.0}
  thermo:
    model: Shomate
    temperature-ranges: [700.0, 2000.0]
    data:
    - [73.59698, 0.0, 0.0, 0.0, 0.0, -443.7341, 175.7209]
  equation-of-state:
    model: constant-volume
    molar-volume: 37.57 cm^3/gmol
- name: LiCl(L)
  composition: {Li: 1.0, Cl: 1.0}
  thermo:
    model: Shomate
    temperature-ranges: [700.0, 2000.0]
    data:
    - [73.18025, -9.047232, -0.31639, 0.079587, 0.013594, -417.1314, 157.6711]
  equation-of-state:
    model: constant-volume
    molar-volume: 20.304 cm^3/gmol

species_Li(L):
- name: Li(L)
  composition: {Li: 1.0}
  thermo:
    model: Shomate
    temperature-ranges: [298.0, 700.0, 3000.0]
    data:
    - [26.3072, 30.4657, -69.1692, 44.1951, 0.0776, -6.0337, 59.8106]
    - [22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426, 62.8859]
  equation-of-state:
    model: constant-volume
    density: 0.48
