<?xml version="1.0"?>
<ctml>
  <validate reactions="yes" species="yes"/>
  <phase dim="3" id="Li7Si3_and_Interstitials(S)">
    <elementArray datasrc="elements.xml">
             Li  Si
    </elementArray>
    <kinetics model="None"/>
    <thermo model="LatticeSolid">


      <LatticeArray>

        <!-- phase Li7Si3(S)    -->
        <phase dim="3" id="Li7Si3(S)">
          <elementArray datasrc="elements.xml">
            Li  Si
          </elementArray>
          <speciesArray datasrc="#species_LiSi(S)"> Li7Si3(S) </speciesArray>
          <thermo model="StoichSubstance">
            <density units="g/cm3"> 1.39 </density>
          </thermo>
          <transport model="None"/>
          <kinetics model="none"/>
        </phase>

        <!-- phase Li7Si3_Interstitial  -->

        <phase dim="3" id="Li7Si3_Interstitial">
          <elementArray datasrc="elements.xml">
             Li  Si
          </elementArray>
          <speciesArray datasrc="#species_LiSi(S)"> Li(i) V(i) </speciesArray>
          <thermo model="Lattice">
            <site_density units="gmol/cm3"> 1.046344E-2 </site_density>
          </thermo>
          <transport model="None"/>
          <kinetics model="none"/>
          <state>
            <temperature units="K"> 725.0 </temperature>
            <pressure units="atm"> 1.0 </pressure>
            <moleFractions> Li(i):0.01 V(i):0.99 </moleFractions>
          </state>
        </phase>

      </LatticeArray>

      <LatticeStoichiometry>
          Li7Si3(S):1.0
          Li7Si3_Interstitial:1.0
      </LatticeStoichiometry>

    </thermo>
  </phase>


  <!-- species definitions     -->
  <speciesData id="species_LiSi(S)">

    <!-- species Li7Si3(S)   -->
    <!--      melting temperature = 861 K (phase diagram in Guidotti, Masset)) -->
    <species name="Li7Si3(S)">
      <atomArray> Li:7 Si:3  </atomArray>
      <thermo>
        <Shomate Pref="1 bar" Tmax="700.0" Tmin="250.0">
          <floatArray size="7">
               295.73961  ,
               -6.753295  ,
               -44.538551 ,
               29.738846  ,
               -1.022387  ,
               -348.88919 ,
               554.35647
          </floatArray>
        </Shomate>
        <Shomate Pref="1 bar" Tmax="2700.0" Tmin="700.0">
          <floatArray size="7">
               250.51429  ,
               51.125155  ,
               -28.341244 ,
               6.242135   ,
               1.346861   ,
               -328.46578 ,
               498.84106
          </floatArray>
        </Shomate>
      </thermo>
      <density units="g/cm3"> 1.39 </density>
    </species>

    <!-- species Li7d3Si(S)   -->
    <!--      meltingZtemperature = 861 K (phase diagram in Guidotti, Masset)) -->
    <species name="Li7d3Si(S)">
      <atomArray> Li:2.3333333333333  Si:1.0  </atomArray>
      <thermo>
        <Shomate Pref="1 bar" Tmax="700.0" Tmin="250.0">
          <floatArray size="7">
               98.57987   ,
               -2.2510983 ,
               -14.846184 ,
               9.9129487  ,
               -0.34079567,
               -116.2964  ,
               184.78549
          </floatArray>
        </Shomate>
        <Shomate Pref="1 bar" Tmax="2700.0" Tmin="700.0">
          <floatArray size="7">
               83.504763  ,
               17.041718  ,
               -9.4470813 ,
               2.0807117  ,
               0.44895367 ,
               -109.48859 ,
               166.28035
          </floatArray>
        </Shomate>
      </thermo>
      <density units="g/cm3"> 1.39 </density>
    </species>


    <!-- species Li(i)  -->
    <species name="Li(i)">
      <atomArray> Li:1 </atomArray>
      <thermo>
        <const_cp Tmax="5000.0" Tmin="100.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/gmol"> 0.0E5 </h0>
          <s0 units="J/mol/K">20.0 </s0>
          <cp0 units="J/mol/K">20.0 </cp0>
        </const_cp>
      </thermo>
    </species>

    <!-- species V(i)  -->
    <species name="V(i)">
      <atomArray></atomArray>
      <thermo>
        <const_cp Tmax="5000.0" Tmin="100.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol"> 89.8 </h0>
          <s0 units="J/mol/K"> 0.0 </s0>
          <cp0 units="J/mol/K"> 0.0 </cp0>
        </const_cp>
      </thermo>
    </species>



  </speciesData>

</ctml>
