<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-04T20:07:27.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.27459615"
                        xFract="0.12808611"
                        y3="1.27581402"
                        yFract="0.17094466"
                        z3="3.534861"
                        zFract="0.17674305"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.73745331"
                        xFract="0.37558238"
                        y3="1.28756105"
                        yFract="0.17251863"
                        z3="3.5295474"
                        zFract="0.17647737"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.20272959"
                        xFract="0.62332175"
                        y3="1.25289074"
                        yFract="0.1678732"
                        z3="3.5178864"
                        zFract="0.17589432"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.69694551"
                        xFract="0.87396931"
                        y3="1.24003018"
                        yFract="0.16615003"
                        z3="3.5115132"
                        zFract="0.17557566"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.2505388"
                        xFract="0.12566855"
                        y3="3.75545859"
                        yFract="0.50318901"
                        z3="3.5194506"
                        zFract="0.17597253"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.70745735"
                        xFract="0.37256804"
                        y3="3.75758339"
                        yFract="0.50347371"
                        z3="3.5042094"
                        zFract="0.17521047"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.22297378"
                        xFract="0.62535612"
                        y3="3.7246333"
                        yFract="0.49905877"
                        z3="3.4898374"
                        zFract="0.17449187"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.68719235"
                        xFract="0.8729892"
                        y3="3.74374029"
                        yFract="0.50161889"
                        z3="3.5109304"
                        zFract="0.17554652"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.26843106"
                        xFract="0.12746657"
                        y3="6.24969275"
                        yFract="0.8373882"
                        z3="3.5168036"
                        zFract="0.17584018"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.73717369"
                        xFract="0.37555428"
                        y3="6.26133679"
                        yFract="0.83894837"
                        z3="3.5074688"
                        zFract="0.17537344"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.2399983"
                        xFract="0.62706694"
                        y3="6.23819126"
                        yFract="0.83584713"
                        z3="3.4934868"
                        zFract="0.17467434"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70368718"
                        xFract="0.87464679"
                        y3="6.22208886"
                        yFract="0.83368959"
                        z3="3.5102636"
                        zFract="0.17551318"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.02302532"
                        xFract="0.00231385"
                        y3="0.01039095"
                        yFract="0.00139227"
                        z3="5.1843794"
                        zFract="0.25921897"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.51621898"
                        xFract="0.25285868"
                        y3="0.0944608"
                        yFract="0.01265668"
                        z3="5.2677832"
                        zFract="0.26338916"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="5.06900362"
                        xFract="0.5093919"
                        y3="0.08664858"
                        yFract="0.01160993"
                        z3="5.3206306"
                        zFract="0.26603153"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.49756456"
                        xFract="0.75344169"
                        y3="0.0077155"
                        yFract="0.00103379"
                        z3="5.242514"
                        zFract="0.2621257"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.90564466"
                        xFract="0.99543333"
                        y3="2.49660832"
                        yFract="0.3345173"
                        z3="5.175702"
                        zFract="0.2587851"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.44033636"
                        xFract="0.24523312"
                        y3="2.57286042"
                        yFract="0.34473422"
                        z3="5.3739236"
                        zFract="0.26869618"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.94061289"
                        xFract="0.49648972"
                        y3="2.5536629"
                        yFract="0.34216197"
                        z3="5.3149696"
                        zFract="0.26574848"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.44383067"
                        xFract="0.74804189"
                        y3="2.48801461"
                        yFract="0.33336584"
                        z3="5.190186"
                        zFract="0.2595093"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.92751865"
                        xFract="0.99763148"
                        y3="5.00128396"
                        yFract="0.67011553"
                        z3="5.1697006"
                        zFract="0.25848503"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.44375844"
                        xFract="0.24557701"
                        y3="5.09074867"
                        yFract="0.68210279"
                        z3="5.3067448"
                        zFract="0.26533724"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="5.01306368"
                        xFract="0.50377041"
                        y3="4.97025597"
                        yFract="0.66595813"
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                        yFract="0.66663835"
                        z3="5.2813238"
                        zFract="0.26406619"/>
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                        z3="7.5081466"
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                        y3="5.73113738"
                        yFract="0.76790764"
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                        zFract="0.38374854"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a8 a24" order="S"/>
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                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a56" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C8H6Ni48S">
                  <atomArray count="8 6 48 1" elementType="C H Ni S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2945.4338000000016</scalar>
               </property>
            </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">-.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>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">524.0000</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>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE S 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni H C S</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 32.066</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 6 8 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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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">-347.60755411</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-347.57545836</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-347.59150624</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1396</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6754311E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a16"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a20"
                        x3="7.46332"
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                        zFract="0.087956"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
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                        yFract="0.66666613"
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                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a23"
                        x3="4.97554"
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                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a25"
                        x3="1.28219"
                        xFract="0.12884923"
                        y3="1.24885"
                        yFract="0.16733179"
                        z3="3.52669"
                        zFract="0.1763345"/>
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                        id="a26"
                        x3="3.75935"
                        xFract="0.37778281"
                        y3="1.22925"
                        yFract="0.16470561"
                        z3="3.56126"
                        zFract="0.178063"/>
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                        id="a27"
                        x3="6.19863"
                        xFract="0.62290978"
                        y3="1.25087"
                        yFract="0.16760244"
                        z3="3.54101"
                        zFract="0.1770505"/>
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                        id="a28"
                        x3="8.71506"
                        xFract="0.87578966"
                        y3="1.26796"
                        yFract="0.16989231"
                        z3="3.49031"
                        zFract="0.1745155"/>
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                        id="a29"
                        x3="1.24694"
                        xFract="0.1253069"
                        y3="3.72281"
                        yFract="0.49881447"
                        z3="3.51588"
                        zFract="0.175794"/>
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                        id="a30"
                        x3="3.71627"
                        xFract="0.37345364"
                        y3="3.67797"
                        yFract="0.49280641"
                        z3="3.4882"
                        zFract="0.17441"/>
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                        id="a31"
                        x3="6.21606"
                        xFract="0.62466134"
                        y3="3.72204"
                        yFract="0.4987113"
                        z3="3.49313"
                        zFract="0.1746565"/>
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                        id="a32"
                        x3="8.68157"
                        xFract="0.8724242"
                        y3="3.77485"
                        yFract="0.50578724"
                        z3="3.52276"
                        zFract="0.176138"/>
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                        id="a33"
                        x3="1.24976"
                        xFract="0.12559029"
                        y3="6.20729"
                        yFract="0.83170671"
                        z3="3.4989"
                        zFract="0.174945"/>
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                        id="a34"
                        x3="3.73211"
                        xFract="0.37504542"
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                        z3="3.49556"
                        zFract="0.174778"/>
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                        id="a35"
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                        y3="6.2411"
                        yFract="0.83623687"
                        z3="3.49197"
                        zFract="0.1745985"/>
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                        id="a36"
                        x3="8.69781"
                        xFract="0.87405618"
                        y3="6.23427"
                        yFract="0.83532173"
                        z3="3.50909"
                        zFract="0.1754545"/>
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                        id="a37"
                        x3="0.02873"
                        xFract="0.00288712"
                        y3="0.00229"
                        yFract="0.00030683"
                        z3="5.16762"
                        zFract="0.258381"/>
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                        id="a38"
                        x3="2.46545"
                        xFract="0.24775683"
                        y3="-0.01508"
                        yFract="-0.00202055"
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                        zFract="0.262475"/>
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                        id="a39"
                        x3="5.11044"
                        xFract="0.5135559"
                        y3="-0.08328"
                        yFract="-0.01115858"
                        z3="5.48564"
                        zFract="0.274282"/>
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                        id="a40"
                        x3="7.55644"
                        xFract="0.75935817"
                        y3="0.12139"
                        yFract="0.01626489"
                        z3="5.24382"
                        zFract="0.262191"/>
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                        id="a41"
                        x3="9.9300"
                        xFract="0.99788083"
                        y3="2.48822"
                        yFract="0.33339336"
                        z3="5.1778"
                        zFract="0.25889"/>
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                        id="a42"
                        x3="2.47372"
                        xFract="0.24858789"
                        y3="2.47289"
                        yFract="0.33133931"
                        z3="5.33268"
                        zFract="0.266634"/>
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                        id="a43"
                        x3="5.01379"
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                        y3="2.39915"
                        yFract="0.32145899"
                        z3="5.40226"
                        zFract="0.270113"/>
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                        id="a44"
                        x3="7.48245"
                        xFract="0.7519228"
                        y3="2.56579"
                        yFract="0.34378686"
                        z3="5.18078"
                        zFract="0.259039"/>
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                        id="a45"
                        x3="9.92696"
                        xFract="0.99757534"
                        y3="4.98322"
                        yFract="0.66769516"
                        z3="5.18271"
                        zFract="0.2591355"/>
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                        id="a46"
                        x3="2.45369"
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                        yFract="0.66101851"
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                        zFract="0.2624965"/>
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                        id="a48"
                        x3="7.41713"
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                  <bond atomRefs2="a36 a48" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
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                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
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                  <bond atomRefs2="a55 a56" order="S"/>
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               <formula concise="C8H6Ni48S">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
