# This is a manual and partial translation of the CEMDATA14 database based on the PSI/Nagra databse (see references below)
# The list of references is at the end of the database
# The database is in the JSON format, to be read easily by both human and machine.
#
# Warning : The C-S-H model is from the CEMDATA2007 database
# (i.e. : Jennite/tobermorite)
---
Metadata:
    name: "CEMDATA14"
    version: "0.3.3"
    # version is custom version from specmicp
    # changelog :
    #   - 0.3.3 : more compounds
    #   - 0.3.2 : formula checking
    #   - 0.3.1 : yaml format


# Elements
# ========
Elements:
    - element: "O"
      component: "H2O"

    - element: "E"
      component: "E[-]"

    - element: "H"
      component: "H[+]"

    - element: "Al"
      component: "Al[3+]"

    - element: "C"
      component: "HCO3[-]"

    - element: "Ca"
      component: "Ca[2+]"

    - element: "Fe"
      component: "Fe[2+]"

    - element: "Cl"
      component: "Cl[-]"

    - element: "Na"
      component: "Na[+]"

    - element: "Si"
      component: "Si(OH)4"

    - element: "S"
      component: "SO4[2-]"

    - element: "K"
      component: "K[+]"

    - element: "N"
      component: "NO3[-]"

    - element: "Mg"
      component: "Mg[2+]"


# Components
# ==========
Basis:

    - label: "H2O"
      molar_mass: 18.015 # g/mol

    - label: "E[-]"
      molar_mass: 0.00

    - label: "H[+]"
      molar_mass: 1.008
      activity:
           a: 9.00
           b: 0.00

    - label: "Al[3+]"
      molar_mass: 26.982
      activity:
          a: 6.65
          b: 0.19

    - label: "HCO3[-]"
      molar_mass: 61.016
      activity:
           a: 5.40
           b: 0.00

    - label: "Ca[2+]"
      molar_mass: 40.078
      activity:
           a: 4.86
           b: 0.15

    - label: "Fe[2+]"
      molar_mass: 55.845
      activity:
           a: 5.08
           b: 0.16

    - label: "Cl[-]"
      molar_mass: 35.453
      activity:
          a: 3.71
          b: 0.01

    - label: "Na[+]"
      molar_mass: 22.99
      activity:
          a: 4.32
          b: 0.06

    - label: "Si(OH)4"
      molar_mass: 96.114
      activity:
          a: 0.00
          b: 0.10

    - label: "SO4[2-]"
      molar_mass: 96.063
      activity:
          a: 5.31
          b: -0.07

    - label: "K[+]"
      molar_mass: 39.098
      activity:
          a: 3.71
          b: 0.0

    - label: "NO3[-]"
      molar_mass: 62.004
      activity:
          a: 3.00
          b: 0.0

    - label: "Mg[2+]"
      molar_mass: 24.305
      activity:
          a: 5.46
          b: 0.22

# Secondary aqueous species
# =========================
Aqueous:

    - label: "HO[-]"
      composition: "H2O, - H[+]"
      log_k: 13.9995
      activity:
          a: 10.65
          b: 0.00

    - label: "AlOH[2+]"
      composition: "Al[3+], H2O, -H[+]"
      log_k: 4.9573
      activity:
          a: 4.00
          b: 0.00

    - label: "Al(OH)2[+]"
      composition: "Al[3+], 2 H2O, -2 H[+]"
      log_k: 10.5943
      activity:
          a: 4.00
          b: 0.00

    - label: "Al(OH)3"
      composition: "Al[3+], 3 H2O, -3 H[+]"
      log_k: 16.4328
      activity:
          a: 0.00
          b: 0.10

    - label: "Al(OH)4[-]"
      composition: "Al[3+], 4 H2O, -4 H[+]"
      log_k: 22.8797
      activity:
          a: 4.00
          b: 0.00

    - label: "AlSO4[+]"
      composition: "Al[3+], SO4[2-]"
      log_k: -3.900
      activity:
          a: 4.00
          b: 0.00

    - label: "Al(SO4)2[-]"
      composition: "Al[3+], 2 SO4[2-]"
      log_k: -5.9000
      activity:
          a: 4.00
          b: 0.00

    - label: "HSO4[-]"
      composition: "SO4[2-], H[+]"
      log_k: -1.9878
      activity:
          a: 4.00
          b: 0.00

    - label: "CO2"
      composition: "-H2O, H[+], +HCO3[-]"
      log_k: -6.3519
      activity:
          a: 0.00
          b: 0.10

    - label: "CO3[2-]"
      composition: "HCO3[-],- H[+]"
      log_k: 10.3289
      activity:
          a: 5.40
          b: 0.00

    - label: "CaSO4"
      composition: "Ca[2+], SO4[2-]"
      log_k: -2.300
      activity:
         a: 0.00
         b: 0.10

    - label: "SiO(OH)3[-]"
      composition: "Si(OH)4, -H[+]"
      log_k: 9.8100
      activity:
         a: 4.00
         b: 0.00

    - label: "SiO2(OH)2[2-]"
      composition: "Si(OH)4, -2 H[+]"
      log_k: 23.1400
      activity:
          a: 4.00
          b: 0.00

    - label: "AlSiO(OH)3[2+]"
      composition: "Al[3+], SiO(OH)3[-]"
      log_k: -7.400
      activity:
          a: 4.00
          b: 0.00

    - label: "Al(OH)6SiO[-]"
      composition: "Al(OH)4[-], Si(OH)4, -H2O"
      log_k: -3.600
      activity:
          a: 4.00
          b: 0.00

    - label: "CaCO3"
      composition: "HCO3[-], Ca[2+], -H[+]"
      log_k: 7.1048
      activity:
          a: 0.00
          b: 0.10

    - label: "CaHCO3[+]"
      composition: "HCO3[-], Ca[2+]"
      log_k: -1.1057
      activity:
          a: 4.00
          b: 0.00

    - label: "CaOH[+]"
      composition: "Ca[2+], H2O, -H[+]"
      log_k: 12.7800
      activity:
          a: 4.00
          b: 0.00

    - label: "CaSiO(OH)3[+]"
      composition: "Ca[2+], SiO(OH)3[-]"
      log_k: -1.200
      activity:
          a: 4.00
          b: 0.00

    - label: "CaSiO2(OH)2"
      composition: "Ca[2+], SiO2(OH)2[2-]"
      log_k: -4.60
      activity:
          a: 0.00
          b: 0.10

    - label: "KOH"
      composition: "K[+], H2O, -H[+]"
      log_k: 14.460
      activity:
         a: 0.00
         b: 0.10

    - label: "KSO4[-]"
      composition: "K[+], SO4[2-]"
      log_k: -0.85
      activity:
          a: 4.00
          b: 0.00

    - label: "NaCO3[-]"
      composition: "Na[+], -H[+], HCO3[-]"
      log_k: 9.0590
      activity:
          a: 4.00
          b: 0.00

    - label: "NaHCO3"
      composition: "Na[+], HCO3[-]"
      log_k: 0.2500
      activity:
          a: 0.00
          b: 0.10

    - label: "NaOH"
      composition: "Na[+], H2O, -H[+]"
      log_k: 14.18
      activity:
          a: 0.00
          b: 0.10

    - label: "NaSO4[-]"
      composition: "Na[+], SO4[2-]"
      log_k: -0.7
      activity:
         a: 4.00
         b: 0.00

    - label: "HSO4[-]"
      composition: "H[+], SO4[2-]"
      log_k: -1.9878
      activity:
         a: 4.00
         b: 0.00

    - label: "N2(aq)"
      composition: "2.0 NO3[-], 12.0 H[+], -6.0 H2O, +10.0 E[-]"
      log_k: -207.2676
      activity:
          a: 0.00
          b: 0.10

    - label: "NH4[+]"
      composition: "NO3[-], 10.0H[+], -3.0 H2O, +8.0 E[-]"
      log_k: 119.1372
      activity:
          a: 4.00
          b: 0.00

    - label: "NH3"
      composition: "NH4[+], -H[+]"
      log_k: 9.2370
      activity:
          a: 0.00
          b: 0.10

    - label: "O2(aq)"
      composition: "2 H2O, -4.0 H[+], -4 E[-]"
      log_k: 85.9862
      activity:
          a: 0.00
          b: 0.10

    - label: "H2(aq)"
      composition: "2 H[+], 2 E[-]"
      log_k: 3.105
      activity:
          a: 0.00
          b: 0.10

    - label: "Fe[3+]"
      composition: "Fe[2+], -E[-]"
      log_k: 13.02
      activity:
          a: 9.00
          b: 0.00

    - label: "Fe(OH)2[+]"
      composition: "Fe[3+], -2.00 H[+], +2.00 H2O"
      log_k: 5.6700
      activity:
          a: 4.00
          b: 0.00

    - label: "Fe(OH)3"
      composition: "Fe[3+], -3.00 H[+], +3.00 H2O"
      log_k: 12.5600
      activity:
          a: 0.00
          b: 0.10

    - label: "Fe(OH)4[-]"
      composition: "Fe[3+], -4.00 H[+], +4.00 H2O"
      log_k: 21.6000
      activity:
          a: 4.00
          b: 0.00

    - label: "Fe2(OH)2[4+]"
      composition: "2.00 Fe[3+], -2.00 H[+], +2.00 H2O"
      log_k: 2.9500
      activity:
          a: 4.00
          b: 0.00

    - label: "Fe3(OH)4[5+]"
      composition: "3.00 Fe[3+], -4.00 H[+], +4.00 H2O"
      log_k: 6.3000
      activity:
          a: 9.00
          b: 0.00

    - label:  "FeOH[+]"
      composition: "Fe[2+], H2O, - H[+]"
      log_k: 9.5000
      activity:
          a: 4.00
          b: 0.00

    - label:  "FeOH[2+]"
      composition: "Fe[3+], H2O, - H[+]"
      log_k: 2.1900
      activity:
          a: 4.00
          b: 0.00

    - label: "Fe(SO4)2[-]"
      composition: "Fe[3+], 2 SO4[2-]"
      log_k: -5.3800
      activity:
          a: 4.00
          b: 0.00

    - label: "FeHSO4[2+]"
      composition: "Fe[3+], H[+],  SO4[2-]"
      log_k: -4.4680
      activity:
          a: 4.00
          b: 0.00

    - label: "FeHSO4[+]"
      composition: "Fe[2+], H[+],  SO4[2-]"
      log_k: -3.0680
      activity:
         a: 4.00
         b: 0.00

    - label: "FeSO4[+]"
      composition: "Fe[3+],  SO4[2-]"
      log_k: -4.0400
      activity:
          a: 4.00
          b: 0.00

    - label: "FeSO4"
      composition: "Fe[2+],  SO4[2-]"
      log_k: -2.2500
      activity:
          a: 0.00
          b: 0.10

    - label: "FeCl[+]"
      composition: "Fe[2+], Cl[-]"
      log_k: -0.14
      activity:
          a: 4.00
          b: 0.00

    - label: "FeCl[2+]"
      composition: "Fe[3+], Cl[-]"
      log_k: -1.48
      activity:
          a: 4.00
          b: 0.00

    - label: "FeCl2[+]"
      composition: "Fe[3+], 2.00 Cl[-]"
      log_k: -2.13
      activity:
          a: 4.00
          b: 0.00

    - label: "FeCl3"
      composition: "Fe[3+], 3.00 Cl[-]"
      log_k: -1.1300
      activity:
          a: 0.00
          b: 0.10

    - label: "FeCO3"
      composition: "Fe[2+], HCO3[-], -H[+]"
      log_k: 5.9490
      activity:
          a: 0.00
          b: 0.10

    - label: "FeSiO(OH)3[2+]"
      composition: "Fe[3+], SiO(OH)3[-]"
      log_k: -9.70
      activity:
          a: 4.00
          b: 0.00

    - label: "HS[-]"
      composition: "SO4[2-], 9.00 H[+], 8 E[-], -4 H2O"
      log_k: -33.6900
      activity:
          a: 3.50
          b: 0.00

    - label: "S[2-]"
      composition: "HS[-], - H[+]"
      log_k: 19.00
      activity:
          a: 5.00
          b: 0.00

    - label: "H2S(aq)"
      composition: "HS[-], H[+]"
      log_k: -6.9900
      activity:
          a: 0.00
          b: 0.10

    - label: "S2O3[2-]"
      composition: "2.00 SO4[2-], 10.00 H[+], 8.00 E[-], -5.00 H2O"
      log_k: -38.0145
      activity:
          a: 4.00
          b: 0.00

    - label: "MgCO3"
      composition: "Mg[2+], - H[+], HCO3[-]"
      log_k: 7.3492
      activity:
          a: 0.00
          b: 0.10

    - label: "MgHCO3[+]"
      composition: "Mg[2+], HCO3[-]"
      log_k: -1.0682
      activity:
          a: 4.00
          b: 0.00

    - label: "MgOH[+]"
      composition: "Mg[2+], HO[-]"
      log_k: 11.4400
      activity:
          a: 4.00
          b: 0.00

    - label: "MgSO4"
      composition: "Mg[2+], SO4[2-]"
      log_k: -2.3700
      activity:
          a: 0.00
          b: 0.10

    - label: "MgSiO(OH)3[+]"
      composition: "Mg[2+], SiO(OH)3[-]"
      log_k: -1.500
      activity:
          a: 4.00
          b: 0.00

    - label: "MgSiO2(OH)2"
      composition: "Mg[2+], SiO2(OH)2[2-]"
      log_k: -5.700
      activity:
          a: 0.00
          b: 0.10


# Solid phases
# ===========

Minerals:

    # CEMDATA14
    # ----------

    - label: "Ettringite"
      formula: Ca6Al2(SO4)3(OH)12:26H2O
      composition: "6 Ca[2+], 2 Al(OH)4[-], 3 SO4[2-], 4 HO[-], 26 H2O"
      log_k: -44.9
      molar_volume: 707
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Tricarboaluminate"
      formula: Ca6Al2(CO3)3(OH)12:26H2O
      composition: "6 Ca[2+], 2 Al(OH)4[-], 3 CO3[2-], 4 HO[-], 26 H2O"
      log_k: -46.5
      molar_volume: 650
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Fe-Ettringite"
      formula: Ca6Fe2(SO4)3(OH)12:26H2O
      composition: "6.00 Ca[2+], 2.00 Fe(OH)4[-], 3.00 SO4[2-], 4.00 HO[-], 26.00 H2O"
      molar_volume: 717
      log_k: -44.0
      references: ["Moschner2008", "Lothenbach2008"]

    - label: "Thaumasite"
      formula: Ca3(SiO3)(SO4)(CO3):15H2O
      composition: "3.00 Ca[2+], SiO(OH)3[-], SO4[2-], CO3[2-], HO[-], 13 H2O"
      log_k: -24.75
      molar_volume: 330
      references: ["Matschei2014"]

    - label: "C3AH6"
      formula: Ca3Al2(OH)12
      composition: "3 Ca[2+], 2 Al(OH)4[-], 4 HO[-]"
      log_k: -20.50
      molar_volume: 150
      references: ["Lothenbach2012"]

    - label: "C3ASO_41H5_18"
      formula: Ca3Al2(SiO4)0.41(OH)10.36
      composition: "3 Ca[2+], 2 Al(OH)4[-], 0.41 SiO(OH)3[-], 3.59 HO[-], -1.23 H2O"
      log_k: -25.35
      molar_volume: 146
      references: ["Dilnesa2014a"]

    - label: "C3ASO_84H4_32"
      formula: Ca3Al2(SiO4)0.84(OH)8.64
      composition: "3 Ca[2+], 2 Al(OH)4[-], 0.84 SiO(OH)3[-], 3.16 HO[-], -2.52 H2O"
      log_k: -26.70
      molar_volume: 142
      references: ["Dilnesa2014a"]

    - label: "C3FH6"
      formula: Ca3Fe2(OH)12
      composition: "3.00 Ca[2+], 2.00 Fe(OH)4[-], 4.00 HO[-]"
      log_k: -26.30
      molar_volume: 155
      references: ["Dilnesa2014a"]

    - label: "C3FSO_84H4_32"
      formula: Ca3Fe2(SiO4)0.84(OH)8.64
      composition: "3 Ca[2+], 2 Fe(OH)4[-], 0.84 SiO(OH)3[-], 3.16 HO[-], -2.52 H2O"
      log_k: -32.50
      molar_volume: 149
      references: ["Dilnesa2014a"]

    - label: "C3FS1_34H3_32"
      formula: Ca3Fe2(SiO4)1.34(OH)6.64
      composition: "3 Ca[2+], 2 Fe(OH)4[-], 1.34 SiO(OH)3[-], 2.66 HO[-], -4.02 H2O"
      log_k: -34.20
      molar_volume: 142
      references: ["Dilnesa2014a"]

    - label: "C4AH19"
      formula: Ca4Al2(OH)14:12H2O
      composition: "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 12 H2O"
      log_k: -25.45
      molar_volume: 371
      references: ["Lothenbach2012"]

    - label: "C4AH13"
      formula: Ca4Al2(OH)14:6H2O
      composition: "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 6 H2O"
      log_k: -25.00
      molar_volume: 274
      references: ["Lothenbach2012"]

    - label: "C2AH7_5"
      formula: Ca2Al2(OH)10:2.5H2O
      composition: "2 Ca[2+], 2 Al(OH)4[-], 2 HO[-], 2.5 H2O"
      log_k: -13.80
      molar_volume: 180
      references: ["Lothenbach2012"]

    - label: "CAH10"
      formula: CaAl2(OH)8:6H2O
      composition: "Ca[2+], 2 Al(OH)4[-], 6 H2O"
      log_k: -7.60
      molar_volume: 193
      references: ["Lothenbach2012"]

    - label: "Monosulfoaluminate"
      formula: Ca4Al2(SO4)(OH)12:6H2O
      composition: "4 Ca[2+], 2 Al(OH)4[-], SO4[2-], 4 HO[-], 6 H2O"
      log_k: -29.26
      molar_volume: 309
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Monocarboaluminate"
      formula: Ca4Al2(CO3)(OH)12:5H2O
      composition: "4 Ca[2+], 2 Al(OH)4[-], CO3[2-], 4 HO[-], 5 H2O"
      log_k: -31.47
      molar_volume: 262
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Hemicarboaluminate"
      formula: Ca4Al2(CO3)0.5(OH)13:5.5H2O
      composition: "4 Ca[2+], 2 Al(OH)4[-], 0.5 CO3[2-], 5 HO[-], 5.5 H2O"
      log_k: -29.13
      molar_volume:  285
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Straetlingite"
      formula: Ca2Al2SiO2(OH)10:3H2O
      composition: "2 Ca[2+], 2 Al(OH)4[-], SiO(OH)3[-], HO[-], 2 H2O"
      log_k: -19.70
      molar_volume: 216
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Friedels_salt"
      formula: Ca4Al2Cl2(OH)12:4H2O
      composition: "4.0 Ca[2+], 2.0 Al(OH)4[-], 2.0 Cl[-], 4.0 HO[-], 4.0 H2O"
      log_k: -27.27
      molar_volume: 272
      references: ["Balonis2010"]

    - label: "Kuzels_salt"
      formula: Ca4Al2Cl(SO4)0.5(OH)12:6H2O
      composition: "4.00 Ca[2+], 2.00 Al(OH)4[-], Cl[-], 0.5 SO4[2-], 4.0 HO[-], 6.0 H2O"
      log_k: -28.53
      molar_volume: 289
      references: ["Balonis2010"]

    - label: "C4FH13"
      formula: Ca4Fe2(OH)14:6H2O
      composition: "4.00 Ca[2+], 2.00 Fe(OH)4[-], 6.00 HO[-], 6.00 H2O"
      log_k: -30.75
      molar_volume: 286.00
      references: ["Lothenbach2008"]

    - label: "Fe-Monosulfate"
      formula: Ca4Fe2(SO4)(OH)12:6H2O
      composition: "4 Ca[2+], 2 Fe(OH)4[-], SO4[2-], 4 HO[-], 6 H2O"
      log_k: -31.57
      molar_volume: 321
      references: ["Dilnesa2012"]

    - label: "Fe-Monocarbonate"
      formula: Ca4Fe2(CO3)(OH)12:6H2O
      composition: "4 Ca[2+], 2 Fe(OH)4[-], CO3[2-], 4 HO[-], 6 H2O"
      log_k: -34.59
      molar_volume: 292
      references: ["Dilnesa2011"]

    - label: "Fe-Hemicarbonate"
      formula: Ca4Fe2(CO3)0.5(OH)13:3.5H2O
      composition: "4 Ca[2+], 2 Fe(OH)4[-], 0.5 CO3[2-], 5 HO[-], 3.5 H2O"
      log_k: -30.83
      molar_volume:  273
      references: ["Dilnesa2011"]

    - label: "M4AH10"
      formula: Mg4Al2(OH)14:3H2O
      composition: "4.00 Mg[2+], 2.00 Al(OH)4[-], 6.00 HO[-], 3.00 H2O"
      log_k: -56.02
      molar_volume: 220
      references: ["Lothenbach2008", "Lothenbach2006"]

    - label: "0_5_M6ACbH13"
      formula: Mg3Al(OH)8(CO3)0.5:2.5H2O
      composition: "3.00 Mg[2+], Al(OH)4[-], 0.5 CO3[2-], 4.00 HO[-], 2.50 H2O"
      log_k: -33.29
      molar_volume: 115
      references: ["Rozov2011"]

    - label: "0_5_M6FCbH13"
      formula: Mg3Fe(OH)8(CO3)0.5:2.5H2O
      composition: "3.00 Mg[2+], Fe(OH)4[-], 0.5 CO3[2-], 4.00 HO[-], 2.50 H2O"
      log_k: -33.64
      molar_volume: 119
      references: ["Rozov2011"]

    - label: "Anhydrite"
      formula: CaSO4
      composition: "Ca[2+], SO4[2-]"
      log_k: -4.3575
      flag_kinetic: 1
      molar_volume: 46
      references: ["Lothenbach2008","Matschei2007"]

    - label: "Gypsum"
      formula: CaSO4:2H2O
      composition: "Ca[2+], SO4[2-], 2 H2O"
      log_k: -4.5809
      molar_volume: 74
      references: ["Lothenbach2008","Matschei2007"]

    - label: "hemihydrate"
      formula: CaSO4:0.5H2O
      composition: "Ca[2+], SO4[2-], 0.5 H2O"
      log_k: -3.59
      molar_volume: 62
      flag_kinetic: 1
      references: ["Garvin1987"]

    - label: "Syngenite"
      formula: K2Ca(SO4)2:H2O
      composition: "2.00 K[+], Ca[2+], 2.00 SO4[2-], H2O"
      log_k: -7.20
      molar_volume: 128
      references: ["Lothenbach2006", "Corazza1967"]

    - label: "Gibbsite"
      formula: Al(OH)3
      composition: "Al(OH)4[-], -HO[-]"
      log_k: -1.12
      molar_volume: 32
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Al(OH)3(mic)"
      formula: Al(OH)3
      composition: "Al(OH)4[-], -HO[-]"
      log_k: -0.67
      molar_volume: 32
      references: ["Lothenbach2012"]

    - label: "FeOOH(mic)"
      composition: "Fe(OH)4[-], -HO[-], -1.0 H2O"
      log_k: -5.6
      molar_volume: 21
      references: ["Dilnesa2014"]

    - label: "Portlandite"
      formula: Ca(OH)2
      composition: "Ca[2+], +2 HO[-]"
      log_k: -5.2
      molar_volume: 33
      references: ["Hummel2002"]

    - label: "SiO2(am)"
      composition: "SiO(OH)3[-], - H2O, - HO[-]"
      log_k: 1.476
      molar_volume: 29
      references: ["Lothenbach2008"]

    # C-S-H model
    # -----------

    - label: "CSH,jennite"
      formula: (CaO)1.6667(SiO2):2.11H2O
      composition: "1.6667 Ca[2+], 2.3334 HO[-], SiO(OH)3[-], -0.5567 H2O"
      log_k: -13.17
      molar_volume: 78
      references": ["Lothenbach2008"]

    - label: "CSH,tobermorite"
      formula: (CaO)0.8333(SiO2):1.3333H2O
      composition: "0.8333 Ca[2+], 0.6666 HO[-], SiO(OH)3[-], -0.5 H2O"
      log_k: -8.00
      molar_volume: 59
      references: ["Lothenbach2008"]

    - label: "Goethite"
      formula: FeOOH
      composition: "Fe[3+], -3.00 H[+], 2.00 H2O"
      log_k: -1.0000
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Melanterite"
      formula: FeSO4:7H2O
      composition: "Fe[2+], SO4[2-], 7.00 H2O"
      log_k: -2.2093
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Brucite"
      formula: Mg(OH)2
      composition: "Mg[2+], 2.00 H2O, -2.00 H[+]"
      log_k: 16.84
      molar_volume: 25
      flag_kinetic: 1
      references: ["Hummel2002"]

    # Anhydrous
    # Not from the CEMDATA database

    - label: "Calcite"
      formula: CaCO3
      composition: "Ca[2+], HCO3[-], -H[+]"
      log_k: 1.8490
      molar_volume: 37
      references: ["Hummel2002"]

    - label: "Fe(cr)"
      formula: Fe
      composition: "Fe[2+], 2.00 E[-]"
      log_k: 13.8229
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Siderite"
      formula: FeCO3
      composition: "Fe[2+], HCO3[-], -H[+]"
      log_k: -0.5612
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "FeCO3(pr)"
      formula: FeCO3
      composition: "Fe[2+], HCO3[-], -H[+]"
      log_k: -0.1211
      references: ["Hummel2002"]

    - label: "Hematite"
      formula: Fe2O3
      composition: "2.00 Fe[3+], 3.00 H2O, -6.00 H[+]"
      log_k: 1.1200
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Pyrite"
      formula: FeS2
      composition: "Fe[2+], 2.00 HS[-], -2.00 H[+], -2.00 E[-]"
      log_k: -18.500
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Troilite"
      formula: FeS
      composition: "Fe[2+], 1.00 HS[-], -1.00 H[+]"
      log_k: -5.3100
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Magnetite"
      formula: Fe3O4
      composition: "Fe[2+], 4.00 H2O, -8.00 H[+], 2.00 Fe[3+]"
      log_k: 10.0200
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Kaolinite"
      formula: Al2Si2O5(OH)4
      composition: "2 Al[3+], 2 Si(OH)4, H2O, -6 H[+]"
      log_k: 7.4350
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "Gibbsite"
      formula: Al(OH)3
      composition: "Al[3+], 3 H2O, -3 H[+]"
      log_k: 7.7561
      flag_kinetic: 1
      references: ["Hummel2002"]

    - label: "C3S"
      formula: (CaO)3(SiO2)
      composition: "3 Ca[2+], SiO(OH)3[-], H2O, -5H[+]"
      log_k: -22.0
      flag_kinetic: 1
      molar_volume: 73
      references: ["Nicoleau2013"]

    - label: "C2S"
      formula: (CaO)2(SiO2)
      composition: "2 Ca[2+], SiO(OH)3[-], -3H[+]"
      log_k: -17.4
      molar_volume: 52
      flag_kinetic: 1
      references": ["Nicoleau2013"]

    - label: "C3A"
      formula: (CaO)3(Al2O3)
      composition: "3 Ca[2+], 4 HO[-], -6 H2O, 2 Al(OH)4[-]"
      log_k: 50
      molar_volume: 89
      flag_kinetic: 1

    - label: "C4AF"
      formula: (CaO)4(Al2O3)(Fe2O3)
      composition: "4.00 Ca[2+], 2.00 Fe(OH)4[-], 2.00 Al(OH)4[-], 4.00 HO[-], -10.00 H2O"
      log_k: 100
      molar_volume: 130
      flag_kinetic: 1

    # oxyde
    # -----
    # mainly for input

    - label: "CaO(ox)"
      formula: CaO
      composition: "Ca[2+], H2O, -2.00 H[+]"
      log_k: 50
      flag_kinetic: 1

    - label: "MgO(ox)"
      formula: MgO
      composition: "Mg[2+], H2O, -2.00 H[+]"
      log_k: 50
      flag_kinetic: 1

    - label: "SiO2(ox)"
      formula: SiO2
      composition: "Si(OH)4, -2.00 H2O"
      log_k: 50
      flag_kinetic: 1

    - label: "Al2O3(ox)"
      formula: Al2O3
      composition: "2.00 Al[3+], 3 H2O, -6.00 H[+]"
      log_k: 50
      flag_kinetic: 1

    - label: "SO3(ox)"
      formula: SO3
      composition: "SO4[2-], -H2O, +2 H[+]"
      log_k: 50
      flag_kinetic: 1

    - label: "Fe2O3(ox)"
      formula: Fe2O3
      composition: "2.00 Fe[3+], 3 H2O, -6.00 H[+]"
      log_k: 50
      flag_kinetic: 1

    - label: "Na2O(ox)"
      formula: Na2O
      composition: "2.00 Na[+], - H2O, 2.00 HO[-]"
      log_k: 50
      flag_kinetic: 1

    - label: "K2O(ox)"
      formula: K2O
      composition: "2.00 K[+], - H2O, 2.00 HO[-]"
      log_k: 50
      flag_kinetic: 1

# Gas
# =========
Gas :

    - label: "CO2(g)"
      composition: "CO2"
      log_k: -1.468

    - label: "N2(g)"
      composition: "N2(aq)"
      log_k: -3.1864

    - label: "O2(g)"
      composition: "O2(aq)"
      log_k: -2.8944

    - label: "H2(g)"
      composition: "H2(aq)"
      log_k: -3.1056

    - label: "H2S(g)"
      composition: "H2S(aq)"
      log_k: -8.0100


# Compounds
# ==========
Compounds :

    - label: "NaCl"
      composition: "Na[+], Cl[-]"

    - label: "NaOH"
      composition: "Na[+], HO[-]"

    - label: "NaNO3"
      composition: "Na[+], NO3[-]"

    - label: "H2CO3"
      composition: "HCO3[-], H[+]"

    - label: "KCl"
      composition: "K[+], Cl[-]"

    - label: "KOH"
      composition: "K[+], HO[-]"

    - label: "KNO3"
      composition: "K[+], NO3[-]"

    - label: "CaCl2"
      composition: "Ca[2+], 2 Cl[-]"

    - label: "MgCl2"
      composition: "Mg[2+], 2 Cl[-]"

    - label: "HCl"
      composition: "H[+], Cl[-]"

    - label: "Ca(OH)2"
      composition: "Ca[2+], 2 HO[-]"

    - label: "Na2SO4"
      composition: "2 Na[+], SO4[2-]"

    - label: "K2SO4"
      composition: "2 K[+], SO4[2-]"


# References
# ==========

References :
    - key: "Hummel2002"
      description: >
          Hummel W., Berner U., Curti E., Pearson F.J. & Thoenen T. (2002)
          Nagra/PSI Chemical Thermodynamic Data Base 01/01. Universal Publishers/uPUBLISH.com USA,
          available from: http://www.upublish.com/books/hummel.htm.
          Also issued as Nagra Technical Report NTB 02-16, Nagra, Wettingen, Switzerland.

    - key: "Lothenbach2008"
      description: >
          Lothenbach, Barbara, Matschei, Thomas, Möschner, Göril, Glasser, Fred P.
          Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement,
          Cement and Concrete Research 38(1), 1–18, 2008

    - key: "Matschei2007"
      description:
          Matschei, Thomas, Lothenbach, Barbara, Glasser, Fredrik P.
          Thermodynamic properties of Portland cement hydrates in the system CaO–Al2O3–SiO2–CaSO4–CaCO3–H2O,
          Cement and Concrete Research 37(10), 1379–1410, 2007

    - key: "Moschner2008"
      description: >
          Möschner, G., Lothenbach, B., Rose, J., Ulrich, A., Figi, R., Kretzschmar R.
          Solubility of Fe-ettringite (Ca6[Fe(OH)6]2(SO4)3.26H2O),
          Geochimica et Cosmochimica Acta 72(1), 1-18, (2008)

    - key: "Schmidt2008"
      description: >
          Schmidt, Thomas, Lothenbach, Barbara, Romer, Michael, Scrivener, Karen, Rentsch, Daniel, Figi, Renato
          A thermodynamic and experimental study of the conditions of thaumasite formation,
          Cement and Concrete Research 38(3), 337–349, 2008

    - key: "Pearson1991"
      description: >
          Pearson F.J. & Berner U. (1991)
          Nagra Thermochemical Data Base I.
          Core Data. Nagra Technical Report NTB 91-17, Nagra, Wettingen, Switzerland.

    - key: "Pearson1992"
      description: >
          Pearson F.J., Berner U. & Hummel W. (1992)
          Nagra Thermochemical Data Base II. Supplemental Data 05/92.
          Nagra Technical Report NTB 91-18, Nagra, Wettingen, Switzerland.

    - key: "Nicoleau2013"
      description: >
          Nicoleau, L., Nonat, A., Perrey, D.
          The di- and tricalcium silicate dissolutions,
          Cement and Concrete Research 47(0), 14–30, 2013

    - key: "Lothenbach2006"
      description: >
          Lothenbach, B. and F. Winnefeld
          Thermodynamic modelling of the hydration of Portland cement.
          Cement and Concrete Research 36, 209-226, (2006)

    - key: "Corazza1967"
      description: Corazza, E., Sabelli, C. (1967) Zeitschrift für Kristallographie 124, 398-408

    - key: "Matschei2014"
      description: >
          T. Matschei and F. Glasser. Thermal stability of thaumasite.
          Materials and Structures, pages 1--13, 2014.

    - key: "Lothenbach2012"
      description: >
          B. Lothenbach, L. Pelletier-Chaignat, and F. Winnefeld.
          Stability in the system CaO--Al2O3--H2O.
          Cement and Concrete Research, 42(12):1621--1634, 2012.

    - key: "Dilnesa2014a"
      description: >
          B. Z. Dilnesa, B. Lothenbach, G. Renaudin, A. Wichser, and D. Kulik.
          Synthesis and characterization of hydrogarnet Ca3(AlxFe1-x)2(SiO4)y(OH)4(3−y).
          Cement and Concrete Research, 59(0):96--111, 2014.

    - key: "Balonis2010"
      description: >
          M. Balonis, B. Lothenbach, G. L. Saout, and F. P. Glasser.
          Impact of chloride on the mineralogy of hydrated Portland cement systems.
          Cement and Concrete Research, 40(7):1009--1022, 2010.


    - key: "Dilnesa2012"
      description: >
          B. Z. Dilnesa, B. Lothenbach, G. Renaudin, A. Wichser, and E. Wieland.
          Stability of Monosulfate in the Presence of Iron.
          Journal of the American Ceramic Society, 95(10):3305--3316, 2012.

    - key: "Dilnesa2011"
      description: >
          B. Dilnesa, B. Lothenbach, G. L. Saout, G. Renaudin, A. Mesbah, Y. Filinchuk, A. Wichser, and E. Wieland.
          Iron in carbonate containing {AFm} phases.
          Cement and Concrete Research, 41(3):311--323, 2011.

    - key: "Rozov2011"
      description: >
          K. B. Rozov, U. Berner, D. A. Kulik, and L. W. Diamond.
          Solubility and thermodynamic properties of carbonate-bearing hydrotalcite-pyroaurite
          solid solutions with a 3:1 Mg/(Al+Fe) mole ratio.
          Clays and Clay Minerals, 59(3):215--232, 2011.

    - key: "Garvin1987"
      description: >
          D. Garvin, V. Parker, and H. White.
          CODATA Thermodynamic Tables: Selections for Some Compounds of Calcium and Related Mixtures :
          a Prototype Set of Tables. CODATA series on thermodynamic properties.
          Springer Verlag, Berlin, 1987.