<?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">2022-10-25T13:20:37.000</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="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03023875"
                        xFract="0.13704344"
                        y3="0.59970871"
                        yFract="0.13822256"
                        z3="5.21147951"
                        zFract="0.24990201"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28051283"
                        xFract="0.13698976"
                        y3="2.77656271"
                        yFract="0.63995003"
                        z3="5.36618186"
                        zFract="0.24995464"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.5399561"
                        xFract="0.63863411"
                        y3="0.59955924"
                        yFract="0.13818811"
                        z3="5.36626383"
                        zFract="0.24996039"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78328125"
                        xFract="0.63770747"
                        y3="2.77192059"
                        yFract="0.6388801"
                        z3="5.49390342"
                        zFract="0.24872245"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16583114"
                        xFract="0.28819558"
                        y3="1.2599218"
                        yFract="0.29039034"
                        z3="7.41144468"
                        zFract="0.3526024"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37149595"
                        xFract="0.27718984"
                        y3="3.4545163"
                        yFract="0.79620669"
                        z3="7.56408765"
                        zFract="0.35265709"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66933054"
                        xFract="0.7941384"
                        y3="1.2110411"
                        yFract="0.27912418"
                        z3="7.56178568"
                        zFract="0.35254689"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.95726873"
                        xFract="0.79414278"
                        y3="3.45295236"
                        yFract="0.79584623"
                        z3="7.7207821"
                        zFract="0.35258415"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.36650945"
                        xFract="0.44849032"
                        y3="1.95379917"
                        yFract="0.45031716"
                        z3="8.58660127"
                        zFract="0.40510078"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.83731834"
                        xFract="0.94219598"
                        y3="1.95459957"
                        yFract="0.45050164"
                        z3="8.74072579"
                        zFract="0.40524142"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.60018658"
                        xFract="0.44886036"
                        y3="4.09807179"
                        yFract="0.94453518"
                        z3="8.74093663"
                        zFract="0.40524128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="Ni16O3">
                  <atomArray count="16 3" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ni.3O">
                  <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;18;19/rA:19NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO3OO/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13s14;s12s14s15;s13s14s15;s15s16;s14s16;/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">178.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2900">-21.5870 -20.3846 -20.3797 -9.5783 -8.8299 -8.4422 -7.9377 -7.9326 -7.4077 -6.6289 -6.6223 -6.2314 -6.0323 -5.9866 -5.9863 -5.7750 -5.7741 -5.7667 -5.6350 -5.6340 -5.6265 -5.3785 -5.2641 -5.2623 -5.2463 -5.1872 -5.1870 -5.1682 -4.7111 -4.7059 -4.6687 -4.2763 -4.1783 -4.1716 -4.1337 -3.9198 -3.9134 -3.8790 -3.8120 -3.7828 -3.7791 -3.7060 -3.7057 -3.6255 -3.6226 -3.5691 -3.5672 -3.5098 -3.4927 -3.4757 -3.4658 -3.4642 -3.4278 -3.4271 -3.3536 -3.2994 -3.2987 -2.9220 -2.9174 -2.7840 -2.7835 -2.7669 -2.6837 -2.6694 -2.6580 -2.6452 -2.6426 -2.4659 -2.4649 -2.3700 -2.3667 -2.3495 -2.2368 -2.1673 -2.1667 -2.1184 -2.1081 -2.1047 -2.1028 -2.0513 -2.0451 -2.0437 -2.0345 -2.0336 -1.9533 -1.9437 -1.9432 -1.8885 -1.8799 -1.8798 -1.7291 -1.7249 -1.4504 -0.9155 -0.9105 -0.8178 -0.5031 -0.3364 -0.3344 0.5346 0.7638 0.7773 0.9954 1.2684 1.2769 1.2882 3.3157 3.6807 3.7004 3.9868 4.5200 4.9302 4.9390 5.0354 5.4357 5.8706 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-6.5603 -6.4254 -6.2317 -6.2267 -5.9225 -5.7341 -5.6811 -5.5369 -5.5051 -5.3889 -5.3670 -5.1554 -5.0943 -5.0749 -5.0474 -4.9918 -4.9350 -4.9247 -4.6687 -4.6210 -4.6069 -4.4028 -4.3192 -4.2878 -4.2070 -4.1769 -4.1080 -4.0457 -3.9794 -3.9067 -3.8688 -3.8515 -3.8043 -3.7099 -3.6710 -3.6597 -3.6267 -3.6221 -3.6075 -3.5546 -3.4923 -3.4546 -3.4411 -3.4183 -3.3958 -3.3305 -3.3000 -3.2669 -3.1851 -3.1545 -3.0054 -2.9239 -2.9222 -2.8896 -2.8117 -2.7843 -2.7435 -2.7224 -2.6866 -2.6582 -2.6297 -2.5461 -2.5255 -2.4666 -2.4429 -2.3954 -2.3742 -2.3559 -2.3420 -2.3322 -2.2519 -2.2474 -2.2253 -2.1971 -2.1330 -2.0953 -2.0679 -2.0429 -2.0386 -1.9748 -1.8028 -1.7736 -1.6715 -1.1375 -1.0232 -0.9188 -0.7630 -0.3209 -0.2553 -0.0360 0.5463 0.7548 0.9328 2.1192 2.6234 2.9956 3.8099 4.0174 4.4219 4.6138 5.1219 5.5773 5.6299 5.9274 6.2100 6.5008 -21.2407 -20.7798 -20.3950 -8.3418 -8.2103 -7.8805 -7.4009 -7.3967 -7.1865 -7.0145 -6.7215 -6.7032 -6.2371 -6.1730 -5.8836 -5.8543 -5.3423 -5.3189 -5.3093 -5.1802 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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="57"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.015354 -0.010048 0.167517 -0.013207 -0.006270 0.107095 -0.011067 -0.009954 0.106928 -0.009778 -0.006657 0.107521 -0.011254 -0.003201 -0.128295 0.014106 0.036368 -0.123871 0.036372 -0.000902 -0.123604 0.010265 0.009544 -0.100337 0.002048 0.001478 -0.001351 0.001473 -0.002796 -0.004537 -0.000055 0.000274 -0.005135 0.001490 -0.000745 0.001813 0.004853 -0.003317 -0.000821 0.002566 -0.006706 -0.003102 -0.004389 0.000048 0.001258 -0.000288 -0.002496 -0.005077 -0.001750 -0.000668 -0.003819 -0.001935 -0.000135 0.006261 -0.004095 0.006182 0.001554</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.009 -0.005 -0.005 -0.004 -0.006 -0.006 -0.006 -0.006 -0.007 -0.007 -0.007 -0.007 -0.003 -0.002 -0.002 -0.002 0.001 0.001 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.025 -0.025 -0.025 -0.025 -0.028 -0.028 -0.028 -0.028 -0.023 -0.023 -0.023 -0.022 -0.000 -0.005 -0.005 -0.005 0.016 0.017 0.017</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.694 0.717 0.717 0.717 0.698 0.698 0.698 0.675 0.663 0.661 0.661 0.726 0.085 0.162 0.163 0.160 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.660 0.687 0.687 0.687 0.664 0.664 0.664 0.641 0.633 0.631 0.631 0.698 0.081 0.155 0.156 0.153 0.017 0.017 0.017</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.083</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.270</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.896</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.544</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-69.56404406</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-69.54828567</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-69.55879126</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3856</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03024"
                        xFract="0.13704354"
                        y3="0.59971"
                        yFract="0.13822286"
                        z3="5.21148"
                        zFract="0.24990203"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28051"
                        xFract="0.13698951"
                        y3="2.77656"
                        yFract="0.6399494"
                        z3="5.36618"
                        zFract="0.24995456"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53996"
                        xFract="0.6386348"
                        y3="0.59956"
                        yFract="0.13818829"
                        z3="5.36626"
                        zFract="0.24996019"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78328"
                        xFract="0.63770729"
                        y3="2.77192"
                        yFract="0.63887996"
                        z3="5.4939"
                        zFract="0.24872229"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16583"
                        xFract="0.28819556"
                        y3="1.25992"
                        yFract="0.29038993"
                        z3="7.41144"
                        zFract="0.35260218"/>
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                        id="a14"
                        x3="3.3715"
                        xFract="0.27719022"
                        y3="3.45452"
                        yFract="0.79620754"
                        z3="7.56409"
                        zFract="0.35265719"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66933"
                        xFract="0.79413842"
                        y3="1.21104"
                        yFract="0.27912393"
                        z3="7.56179"
                        zFract="0.3525471"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.95727"
                        xFract="0.7941433"
                        y3="3.45295"
                        yFract="0.79584569"
                        z3="7.72078"
                        zFract="0.35258405"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.36651"
                        xFract="0.44849034"
                        y3="1.9538"
                        yFract="0.45031735"
                        z3="8.5866"
                        zFract="0.40510072"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.83732"
                        xFract="0.94219626"
                        y3="1.9546"
                        yFract="0.45050174"
                        z3="8.74073"
                        zFract="0.40524162"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.60019"
                        xFract="0.44886125"
                        y3="4.09807"
                        yFract="0.94453477"
                        z3="8.74094"
                        zFract="0.40524144"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="Ni16O3">
                  <atomArray count="16 3" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ni.3O">
                  <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;18;19/rA:19NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO3OO/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13s14;s12s14s15;s13s14s15;s15s16;s14s16;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
