<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-11T15:55:17.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
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                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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                  <scalar dataType="xsd:double">731.0000</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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               <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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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="77">0.736 0.714 0.718 0.742 0.726 0.722 0.723 0.726 0.732 0.726 0.738 0.740 0.723 0.726 0.722 0.720 0.741 0.722 0.663 0.676 0.673 0.677 0.665 0.665 0.683 0.683 0.679 0.667 0.686 0.667 0.676 0.684 0.672 0.686 0.670 0.663 0.669 0.667 0.670 0.636 0.671 0.672 0.663 0.654 0.666 0.634 0.707 0.673 0.657 0.670 0.672 0.666 0.651 0.669 0.722 0.734 0.724 0.702 0.726 0.703 0.714 0.360 0.733 0.364 0.687 0.723 0.708 0.540 0.716 0.726 0.732 0.717 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="77">0.714 0.690 0.693 0.720 0.701 0.697 0.698 0.701 0.709 0.701 0.715 0.718 0.699 0.703 0.697 0.695 0.720 0.699 0.630 0.645 0.640 0.644 0.632 0.632 0.650 0.651 0.646 0.634 0.653 0.636 0.643 0.650 0.640 0.653 0.638 0.631 0.637 0.633 0.637 0.606 0.637 0.639 0.633 0.623 0.633 0.604 0.677 0.641 0.627 0.638 0.641 0.632 0.621 0.636 0.697 0.709 0.698 0.679 0.701 0.680 0.690 0.349 0.706 0.344 0.666 0.698 0.684 0.519 0.691 0.701 0.708 0.691 0.004 0.007 0.001 0.002 0.003</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.413</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.576</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">49.230</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">47.241</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.33357766</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.28985585</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-398.31171675</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3379</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1259098E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
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                        x3="3.50326"
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                        z3="2.0000"
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a6"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="1.75163"
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                        z3="2.0000"
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                        yFract="0.3333338"
                        z3="2.0000"
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        x3="8.75814"
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                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
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                        id="a11"
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                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        x3="7.00651"
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                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
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                        id="a13"
                        x3="1.75163"
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                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a14"
                        x3="8.75814"
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                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
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                        x3="5.25488"
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                        x3="0.0000"
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                        id="a22"
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                        id="a24"
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                        y3="1.75163"
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                        id="a25"
                        x3="0.0000"
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                        id="a26"
                        x3="3.50326"
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                        y3="3.50326"
                        yFract="0.3333338"
                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a27"
                        x3="7.00651"
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                        y3="3.50326"
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                        id="a28"
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                        xFract="0.49999975"
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                  <bond atomRefs2="a60 a63" order="S"/>
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                  <bond atomRefs2="a62 a73" order="S"/>
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                  <bond atomRefs2="a66 a69" order="S"/>
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                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
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               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-02-04T17:23:41.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="3.50325503"
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                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
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                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        zFract="0.09874162"/>
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                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
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                  <bond atomRefs2="a29 a32" order="S"/>
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                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
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                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
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                  <bond atomRefs2="a33 a36" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
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                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
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                  <bond atomRefs2="a40 a60" order="S"/>
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                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
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                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a74" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a77" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a74" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
               </property>
            </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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">731.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <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>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.00 4.00 1.00</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.21544755</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.17154353</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-398.19349554</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3278</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2489734E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        z3="2.0000"
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            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">PE</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-397.97481202</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-397.93042940</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-397.95262071</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3432</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.7566742E-03</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        xFract="0.1666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
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                  <scalar dataType="xsd:string">5.4.4</scalar>
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               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
            <parameterList/>
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         <module dictRef="cc:initialization" id="initialization">
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                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
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                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
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                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
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                  <bond atomRefs2="a67 a72" order="S"/>
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                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">731.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-397.50745969</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-397.46785741</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-397.48765855</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3825</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1198628E-02</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        y3="0.0000"
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                        z3="2.0000"
                        zFract="0.09874162"/>
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                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
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                  <bond atomRefs2="a74 a77" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.33679713</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.29581925</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-398.31630819</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3451</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4741166E-02</array>
                  </module>
               </property>
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               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        xFract="0.49999975"
                        y3="0.0000"
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                  <bond atomRefs2="a65 a68" order="S"/>
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                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.43423298</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.39378359</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-398.41400829</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3266</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2193330E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.1666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a2"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        y3="0.0000"
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                        xFract="0.66666665"
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                        z3="2.0000"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">5.4.4</scalar>
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               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
            <parameterList/>
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         <module dictRef="cc:initialization" id="initialization">
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                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
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                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a74" order="S"/>
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                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
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                  <bond atomRefs2="a67 a72" order="S"/>
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                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">731.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.49872728</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.45779233</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-398.47825981</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3204</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1960649E-03</array>
                  </module>
               </property>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
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                        z3="2.0000"
                        zFract="0.09874162"/>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
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               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-02-04T09:05:35.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
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                  <bond atomRefs2="a64 a68" order="S"/>
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                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
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                  <bond atomRefs2="a68 a70" order="S"/>
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                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni72">
                  <atomArray count="2 3 72" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">731.0000</scalar>
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               <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">
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               <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>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
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         </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.590</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.300</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">45.301</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.52394924</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-398.48245401</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-398.50320163</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3201</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8405269E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
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                        y3="0.0000"
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                        y3="0.0000"
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                        id="a6"
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                        z3="2.0000"
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                        x3="0.0000"
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                        x3="0.0000"
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            </molecule>
         </module>
      </module>
   </module>
</module>
