<?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">2024-06-27T12:22:18.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.695250226578766</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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">120.0</scalar>
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                  <bond atomRefs2="a99 a128" order="S"/>
               </bondArray>
               <formula concise="H15CuNi83P44">
                  <atomArray count="15 1 83 44" elementType="H Cu Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6297.943684000015</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">-.2E-01</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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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">-829.35567533</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-829.25975712</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-829.30771623</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.9318</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3266148E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.695250227</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.695250226578766</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="5.52032"
                        xFract="0.5494645"
                        y3="1.5689"
                        yFract="0.15490132"
                        z3="6.80143"
                        zFract="0.2720572"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.03792"
                        xFract="0.40858206"
                        y3="3.01472"
                        yFract="0.29765065"
                        z3="11.21034"
                        zFract="0.4484136"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.00649"
                        xFract="0.62806594"
                        y3="2.31904"
                        yFract="0.22896447"
                        z3="11.17982"
                        zFract="0.4471928"/>
                  <atom elementType="H"
                        id="a4"
                        x3="8.93531"
                        xFract="0.92016413"
                        y3="3.16314"
                        yFract="0.31230452"
                        z3="11.22612"
                        zFract="0.4490448"/>
                  <atom elementType="H"
                        id="a5"
                        x3="8.37587"
                        xFract="0.76846379"
                        y3="1.05916"
                        yFract="0.10457345"
                        z3="11.29061"
                        zFract="0.4516244"/>
                  <atom elementType="H"
                        id="a6"
                        x3="2.66679"
                        xFract="0.27658686"
                        y3="0.98374"
                        yFract="0.09712705"
                        z3="11.22583"
                        zFract="0.4490332"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.21424"
                        xFract="0.65344468"
                        y3="7.66945"
                        yFract="0.75722348"
                        z3="11.26343"
                        zFract="0.4505372"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.82272"
                        xFract="0.12738091"
                        y3="7.46942"
                        yFract="0.73747403"
                        z3="11.21388"
                        zFract="0.4485552"/>
                  <atom elementType="H"
                        id="a9"
                        x3="5.89606"
                        xFract="0.90021497"
                        y3="8.02317"
                        yFract="0.79214711"
                        z3="11.22392"
                        zFract="0.4489568"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.50314"
                        xFract="0.18054292"
                        y3="4.52868"
                        yFract="0.44712761"
                        z3="11.21085"
                        zFract="0.448434"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.5933"
                        xFract="0.69819332"
                        y3="4.45526"
                        yFract="0.43987867"
                        z3="11.25067"
                        zFract="0.4500268"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0748"
                        xFract="0.41359152"
                        y3="8.24847"
                        yFract="0.81439153"
                        z3="11.28076"
                        zFract="0.4512304"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.30568"
                        xFract="0.03786257"
                        y3="0.23752"
                        yFract="0.02345093"
                        z3="10.95506"
                        zFract="0.4382024"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.32005"
                        xFract="0.54313282"
                        y3="5.25162"
                        yFract="0.51850523"
                        z3="10.99067"
                        zFract="0.4396268"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.12697"
                        xFract="0.13594708"
                        y3="2.53393"
                        yFract="0.25018108"
                        z3="11.2289"
                        zFract="0.449156"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.34524"
                        xFract="0.43892018"
                        y3="6.56108"
                        yFract="0.64779141"
                        z3="11.27494"
                        zFract="0.4509976"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="-0.32752"
                        xFract="0.41829471"
                        y3="9.04058"
                        yFract="0.89259848"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="5.5201"
                        xFract="0.54741032"
                        y3="1.52767"
                        yFract="0.15083058"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a19"
                        x3="9.77644"
                        xFract="0.84678963"
                        y3="0.21993"
                        yFract="0.02171422"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a20"
                        x3="8.44391"
                        xFract="0.91829415"
                        y3="3.97639"
                        yFract="0.39259867"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                  <bond atomRefs2="a84 a138" order="S"/>
                  <bond atomRefs2="a84 a122" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a85 a121" order="S"/>
                  <bond atomRefs2="a85 a96" order="S"/>
                  <bond atomRefs2="a85 a116" order="S"/>
                  <bond atomRefs2="a85 a138" order="S"/>
                  <bond atomRefs2="a86 a122" order="S"/>
                  <bond atomRefs2="a86 a121" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a122" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a114" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a88 a115" order="S"/>
                  <bond atomRefs2="a89 a142" order="S"/>
                  <bond atomRefs2="a89 a139" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a89 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a92 a100" order="S"/>
                  <bond atomRefs2="a92 a125" order="S"/>
                  <bond atomRefs2="a93 a141" order="S"/>
                  <bond atomRefs2="a93 a128" order="S"/>
                  <bond atomRefs2="a94 a118" order="S"/>
                  <bond atomRefs2="a94 a126" order="S"/>
                  <bond atomRefs2="a94 a111" order="S"/>
                  <bond atomRefs2="a95 a127" order="S"/>
                  <bond atomRefs2="a95 a132" order="S"/>
                  <bond atomRefs2="a95 a131" order="S"/>
                  <bond atomRefs2="a97 a134" order="S"/>
                  <bond atomRefs2="a97 a118" order="S"/>
                  <bond atomRefs2="a97 a109" order="S"/>
                  <bond atomRefs2="a98 a134" order="S"/>
                  <bond atomRefs2="a98 a124" order="S"/>
                  <bond atomRefs2="a99 a119" order="S"/>
                  <bond atomRefs2="a99 a113" order="S"/>
                  <bond atomRefs2="a99 a128" order="S"/>
               </bondArray>
               <formula concise="H15CuNi83P44">
                  <atomArray count="15 1 83 44" elementType="H Cu Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6297.943684000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
