 <?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>
     <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> 

   <phase dim="3" id="LiFixed">
     <elementArray datasrc="elements.xml">
        Li
     </elementArray>
     <speciesArray datasrc="#species_LiSi(S)"> LiFixed </speciesArray>
     <thermo model="StoichSubstance">
       <density units="g/cm3"> 0.534 </density>
     </thermo>
     <transport model="None"/>
     <kinetics model="none"/>
   </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>

    <!-- species Li_Fixed  -->
    <species name="LiFixed">
      <atomArray> Li:1 </atomArray>
      <thermo>
        <const_cp Pref="1 bar" Tmax="5000.0" Tmin="100.0">
           <t0 units="K">298.15</t0>
           <h0 units="J/kmol"> -2.3e7 </h0>
           <s0 units="J/mol/K"> 0.0 </s0>
           <cp0 units="J/mol/K"> 0.0 </cp0>
        </const_cp>
      </thermo>
    </species>

 
    </speciesData>
        
  </ctml>
        
