<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-11-24T18:24:04.000Z</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.477700786368178</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.105517126</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                        zFract="0.72923428"/>
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                        yFract="0.18535916"
                        z3="22.66647731"
                        zFract="0.80647786"/>
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                        zFract="0.64182493"/>
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                        zFract="0.69127967"/>
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                  <bond atomRefs2="a29 a60" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a51" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a51" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a51" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="CH23NNi36O6">
                  <atomArray count="1 23 1 36 6" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2234.976200000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHN.36Ni.3H2O.3HO.13H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1H2;3*1H;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;63;64;67;66;62;65;3;4;5;6;7;8;9;10;13;14;19;23;24/CRV:1.1,2.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1.1;;;;;;;;;;;;;/rA:67C1HHH2H2H3H3HH3H0HHH0H0HHHHH0HHHHH3N2NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO1OOO1O1O/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s15;s4s5s24;s3s4s9s26;;s28;s29;;s29s30;s29s32;s26s28;s27s29s30s33;s26s27s28s29s33s34s35;s34;s27s35s36;s30s32s33s35;s26s34s36s37s38;s7s8s39;s6s7s33s41;s24s26s34;s28s29s32s33;s6s9s24s26s27s33s36s42s43;s5s26s34s37s43;s7s9s23s27s33s35s39s41s42s45;s28s33s34s36s43s44s45;s30s31s32s39;s28;s6s42s43s45s48;s30;s28s29s44s50;s29s50s52s53;s30s31s49s52;s32s44s53;s31s32s49s55s56;s28s29s36s38s40s50s54;s28s34s37s40s50s58;s29s30s32s52s53s54s55s56s57;s29s30s35s38s52s54s58;s16;s2s11;s17s18;s21;s12;s20s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">700</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">428.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">C H N Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 1.000 14.001 58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 1.000 5.000 10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">1 23 1 36 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3848">-23.6477 -23.3218 -23.2201 -23.1306 -22.8699 -22.5271 -21.4289 -13.4917 -11.3037 -11.1337 -10.9862 -10.9129 -10.8028 -10.6411 -10.4690 -10.1957 -9.3082 -8.2916 -7.9167 -7.8801 -7.7846 -7.7396 -7.7286 -7.7269 -7.6291 -7.5813 -7.4632 -7.3126 -7.0837 -7.0180 -6.9209 -6.5406 -6.5354 -6.5310 -6.5257 -6.5234 -6.5218 -6.5171 -6.5158 -6.3444 -6.2737 -5.8083 -5.8069 -5.8063 -5.8048 -5.7994 -5.7984 -5.5839 -5.4595 -5.3082 -5.2173 -5.2154 -5.2144 -5.2138 -5.2119 -5.2107 -5.1363 -5.0756 -5.0737 -5.0725 -5.0703 -5.0682 -5.0675 -4.8650 -4.8582 -4.8578 -4.8503 -4.8496 -4.7978 -4.7926 -4.7414 -4.7369 -4.7355 -4.7339 -4.7328 -4.7268 -4.7201 -4.7200 -4.6348 -4.6098 -4.6083 -4.5229 -4.5218 -4.3372 -4.3243 -4.3233 -4.3225 -4.3170 -4.3156 -4.3036 -4.2996 -4.2754 -3.9513 -3.9506 -3.9181 -3.9171 -3.9112 -3.9095 -3.9078 -3.9056 -3.9047 -3.9008 -3.8974 -3.8522 -3.8364 -3.8346 -3.8338 -3.8311 -3.8272 -3.7927 -3.7926 -3.7384 -3.6621 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.163</scalar>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">20.199</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">19.343</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-266.03585544</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-265.98200953</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-266.01790680</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4138</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1439883E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.477700787</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.477700786368178</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.105517126</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="5.09838"
                        xFract="0.66088197"
                        y3="0.27107"
                        yFract="0.04185841"
                        z3="20.49188"
                        zFract="0.72910525"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.16111"
                        xFract="0.19694565"
                        y3="1.19236"
                        yFract="0.18412327"
                        z3="22.66485"
                        zFract="0.80641996"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.73678"
                        xFract="0.10967877"
                        y3="5.05176"
                        yFract="0.78008871"
                        z3="18.03965"
                        zFract="0.64185441"/>
                  <atom elementType="H"
                        id="a4"
                        x3="6.23333"
                        xFract="0.44368683"
                        y3="5.04992"
                        yFract="0.77980458"
                        z3="18.04016"
                        zFract="0.64187255"/>
                  <atom elementType="H"
                        id="a5"
                        x3="8.72378"
                        xFract="0.77999531"
                        y3="5.00772"
                        yFract="0.77328809"
                        z3="18.03718"
                        zFract="0.64176652"/>
                  <atom elementType="H"
                        id="a6"
                        x3="6.27214"
                        xFract="0.78037633"
                        y3="0.75642"
                        yFract="0.11680577"
                        z3="18.01744"
                        zFract="0.64106417"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.70126"
                        xFract="0.43646743"
                        y3="0.75775"
                        yFract="0.11701115"
                        z3="18.03512"
                        zFract="0.64169323"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.24409"
                        xFract="0.10999643"
                        y3="0.73018"
                        yFract="0.11275381"
                        z3="18.04594"
                        zFract="0.64207821"/>
                  <atom elementType="H"
                        id="a9"
                        x3="4.98684"
                        xFract="0.44439839"
                        y3="2.88172"
                        yFract="0.44499288"
                        z3="18.03077"
                        zFract="0.64153845"/>
                  <atom elementType="H"
                        id="a10"
                        x3="8.63705"
                        xFract="0.65984553"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHN.36Ni.3H2O.3HO.13H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1H2;3*1H;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;63;64;67;66;62;65;3;4;5;6;7;8;9;10;13;14;19;23;24/CRV:1.1,2.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1.1;;;;;;;;;;;;;/rA:67C1HHH2H2H2H3H2H3H0HHH0H0HHHHH0HHHHH3N2NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO1OOO1O1O/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s15;s4s5s24;s3s4s9s26;;s28;s29;;s29s30;s29s32;s26s28;s27s29s30s33;s26s27s28s29s33s34s35;s34;s27s35s36;s30s32s33s35;s26s34s36s37s38;s7s8s39;s6s7s33s41;s24s26s34;s28s29s32s33;s6s9s24s26s27s33s36s42s43;s5s26s34s37s43;s7s9s23s27s33s35s39s41s42s45;s28s33s34s36s43s44s45;s30s31s32s39;s28;s8s41;s30;s28s29s44s50;s29s50s52s53;s30s31s49s52;s32s44s53;s31s32s49s55s56;s28s29s36s38s40s50s54;s28s34s37s40s50s58;s29s30s32s52s53s54s55s56s57;s29s30s35s38s52s54s58;s16;s2s11;s17s18;s21;s12;s20s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
