<?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">2022-10-22T15:13:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.77752833"
                        xFract="0.63732992"
                        y3="2.7651948"
                        yFract="0.63732992"
                        z3="5.52263058"
                        zFract="0.2501514"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39948775"
                        xFract="0.9871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.68195788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506345"
                        xFract="0.8371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.53841268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.65818973"
                        xFract="0.78675258"
                        y3="1.2559789"
                        yFract="0.28948157"
                        z3="7.49502448"
                        zFract="0.34924856"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53287811"
                        xFract="0.63763461"
                        y3="0.59594409"
                        yFract="0.13735488"
                        z3="5.34593776"
                        zFract="0.24899704"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325075"
                        xFract="0.9871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.89735703"
                        xFract="0.78671686"
                        y3="3.4133426"
                        yFract="0.78671686"
                        z3="7.64703853"
                        zFract="0.34923694"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698245"
                        xFract="0.3371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.23219268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27656865"
                        xFract="0.13735488"
                        y3="2.76651676"
                        yFract="0.63763461"
                        z3="5.34593776"
                        zFract="0.24899704"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764375"
                        xFract="0.4871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77321945"
                        xFract="0.3371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.15999967"
                        xFract="0.28814741"
                        y3="1.25019035"
                        yFract="0.28814741"
                        z3="7.30000802"
                        zFract="0.34720511"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.0298938"
                        xFract="0.13738948"
                        y3="0.59609421"
                        yFract="0.13738948"
                        z3="5.19289604"
                        zFract="0.24900351"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65140675"
                        xFract="0.4871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.37573788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.40943581"
                        xFract="0.28948157"
                        y3="3.41349758"
                        yFract="0.78675258"
                        z3="7.49502448"
                        zFract="0.34924856"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02882645"
                        xFract="0.8371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.09807791"
                        xFract="0.94689478"
                        y3="4.1083116"
                        yFract="0.94689528"
                        z3="8.65364991"
                        zFract="0.39351832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ni.H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH/rB:;s2;s1;s1s4;s1s2s3;s1s4;;s1s5;s1s2s3s6;s3s8s10;s4s5s9;s5s9s12;s1s5s6s8s9s10s11;s1s4s7s9s12;s3s6s8s11s14;s7;/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">500</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">161.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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="2">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</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">7 7 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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1728">-9.6268 -8.5909 -7.2984 -6.1876 -5.8033 -5.7404 -5.7402 -5.6332 -5.6252 -5.6252 -5.5686 -5.2936 -5.2699 -5.2697 -5.1382 -5.1382 -5.1159 -5.0885 -5.0884 -4.7613 -4.6424 -4.6421 -4.1518 -3.9310 -3.9309 -3.8330 -3.7604 -3.7593 -3.7556 -3.7415 -3.6704 -3.6701 -3.6498 -3.6497 -3.6334 -3.5553 -3.5414 -3.5400 -3.4145 -3.4144 -3.3817 -3.3813 -3.3334 -3.3070 -3.3068 -3.2629 -2.9590 -2.9584 -2.9257 -2.9252 -2.9233 -2.6841 -2.6296 -2.6269 -2.4743 -2.4735 -2.3239 -2.3239 -2.3064 -2.3060 -2.2894 -2.2682 -2.1150 -2.1150 -2.0780 -2.0777 -2.0775 -2.0122 -1.9989 -1.9984 -1.9943 -1.9942 -1.9865 -1.9800 -1.9790 -1.9571 -1.9328 -1.9328 -1.8172 -1.8172 -1.8107 -1.7727 -1.7726 -1.7466 -1.3338 -0.6816 -0.5481 -0.5459 0.0950 0.5934 0.5940 0.9301 1.2423 1.2439 1.3571 1.4130 1.4187 3.0263 3.1157 3.8477 4.6471 4.6513 4.8453 4.9187 5.1506 5.1514 5.6812 5.9075 -9.4580 -8.4463 -7.1881 -6.0762 -5.8368 -5.7151 -5.6800 -5.6368 -5.5679 -5.5582 -5.5131 -5.2431 -5.2159 -5.2084 -5.1850 -5.1034 -5.0589 -4.9770 -4.9768 -4.7275 -4.6048 -4.6014 -4.1891 -3.9747 -3.9499 -3.8974 -3.8647 -3.7472 -3.7256 -3.7207 -3.7098 -3.6910 -3.6239 -3.5847 -3.5737 -3.5704 -3.5388 -3.5217 -3.4814 -3.4468 -3.4034 -3.3759 -3.3650 -3.3511 -3.3449 -3.3180 -3.1467 -3.0950 -2.9384 -2.9378 -2.8320 -2.8087 -2.6703 -2.6684 -2.4791 -2.4647 -2.4377 -2.4341 -2.3928 -2.3767 -2.3599 -2.3338 -2.3214 -2.2637 -2.2588 -2.1897 -2.1179 -2.0960 -2.0892 -2.0808 -2.0572 -2.0420 -2.0275 -2.0231 -2.0160 -1.9839 -1.9770 -1.9343 -1.9304 -1.8899 -1.8873 -1.8749 -1.8365 -1.7173 -1.3970 -0.9029 -0.5674 -0.4269 -0.4101 0.1244 0.3825 0.5693 1.0860 1.3256 2.0595 2.2060 2.4685 3.1726 3.2905 4.0823 4.7751 4.8838 5.0067 5.1348 5.3700 5.4081 5.8190 5.9942 -8.9677 -8.0521 -6.9127 -6.2627 -5.8103 -5.6903 -5.5252 -5.5166 -5.3939 -5.3741 -5.3640 -5.1650 -5.0899 -5.0469 -5.0371 -4.9829 -4.9337 -4.7830 -4.7221 -4.6205 -4.4989 -4.4819 -4.2785 -4.1127 -4.1004 -4.0532 -3.9985 -3.8862 -3.8592 -3.7851 -3.7574 -3.7322 -3.6800 -3.6535 -3.5805 -3.5648 -3.5503 -3.5113 -3.4944 -3.4690 -3.4625 -3.4570 -3.3843 -3.3588 -3.3099 -3.3081 -3.1803 -3.1506 -3.1376 -2.9455 -2.9255 -2.9125 -2.8878 -2.8563 -2.8328 -2.7898 -2.7500 -2.7343 -2.7168 -2.6272 -2.4850 -2.4578 -2.4565 -2.4457 -2.4303 -2.3430 -2.3269 -2.3250 -2.2651 -2.2517 -2.2456 -2.1865 -2.1364 -2.1281 -2.1109 -2.0989 -2.0919 -2.0528 -2.0014 -1.9997 -1.9674 -1.9459 -1.9396 -1.9141 -1.9138 -1.0920 -0.5140 -0.3138 -0.3095 0.0994 0.3183 0.4944 1.2914 1.6356 1.9994 3.1148 3.3275 3.6032 3.8048 4.3243 4.8833 5.2269 5.4783 5.6032 5.8074 6.1140 6.2309 6.5391 -8.2339 -7.6195 -7.0923 -6.5651 -6.0420 -5.3965 -5.3357 -5.3319 -5.1950 -5.1672 -5.1551 -5.0237 -4.9504 -4.9328 -4.8944 -4.7764 -4.7668 -4.6164 -4.5292 -4.5071 -4.4163 -4.3419 -4.3348 -4.2581 -4.2365 -4.1851 -4.1498 -4.1018 -4.0593 -3.9696 -3.9477 -3.8838 -3.8476 -3.7864 -3.6855 -3.6310 -3.5356 -3.5161 -3.4332 -3.4127 -3.4099 -3.3879 -3.3739 -3.3666 -3.3197 -3.3121 -3.2891 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                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ni.H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH/rB:;s2;s1;s1s4;s1s2s3;s1s4;;s1s5;s1s2s3s6;s3s8s10;s4s5s9;s5s9s12;s1s5s6s8s9s10s11;s1s4s7s9s12;s3s6s8s11s14;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
