155 lines
4.3 KiB
XML
155 lines
4.3 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase definitions -->
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<phase dim="3" id="CaO(S)">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data"> CaO(S) </speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<phase dim="3" id="CaCO3(S)">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data">CaCO3(S)</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<phase dim="3" id="C(S)">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data">C(d)</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<phase dim="3" id="Fe3O4(S)">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data"> Fe3O4(S)</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<phase dim="3" id="FeO(S)">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data">FeO_Solid</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<phase dim="3" id="Fe(S)">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data">Fe_Solid</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<species name="CaO(S)">
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<atomArray> O:1 Ca:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol"> -5.2919E5 </h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<species name="CaCO3(S)">
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<atomArray>Ca:1 C:1 O:3 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol"> -9.4245E5 </h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<species name="C(d)">
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<atomArray>C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<species name="Fe3O4(S)">
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<atomArray>O:4 Fe:3 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol"> -7.6266E5</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<species name="FeO_Solid">
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<atomArray>Fe:1 O:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol">-1.9393E5</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<species name="Fe_Solid">
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<atomArray> Fe:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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