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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a46 a69" order="S"/>
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                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a54" order="S"/>
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                  <bond atomRefs2="a55 a64" order="S"/>
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                  <bond atomRefs2="a61 a64" order="S"/>
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                  <bond atomRefs2="a63 a72" order="S"/>
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                  <bond atomRefs2="a65 a66" order="S"/>
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                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
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               <formula concise="H2Fe72S">
                  <atomArray count="2 72 1" elementType="H Fe S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4052.904999999994</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">584.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Fe 06Sep2000|PAW_PBE S 06Sep2000|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">8.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">72 1 2</array>
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         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.003748748520033</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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               <atomArray>
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                        xFract="0.0000"
                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
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                        x3="2.00062479"
                        xFract="0.11111111"
                        y3="1.15506126"
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                        z3="0.81675165"
                        zFract="0.04083758"/>
                  <atom elementType="Fe"
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                        x3="4.00124958"
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                        y3="2.31012252"
                        yFract="0.22222222"
                        z3="1.6335033"
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                        x3="6.00187437"
                        xFract="0.33333333"
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                        yFract="0.33333333"
                        z3="2.45025495"
                        zFract="0.12251275"/>
                  <atom elementType="Fe"
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                        x3="1.98743114"
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                        y3="1.14903981"
                        yFract="0.11053188"
                        z3="3.29469878"
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                  <atom elementType="Fe"
                        id="a6"
                        x3="3.99529233"
                        xFract="0.22169185"
                        y3="2.31083124"
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                        z3="4.0635625"
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                        id="a7"
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                        y3="1.10203199"
                        yFract="0.10600996"
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                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a71" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a73" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a66" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a71" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="H2Fe72S">
                  <atomArray count="2 72 1" elementType="H Fe S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4052.904999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
