<?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">2025-05-13T09:39:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.926799297275073</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.093799591</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="a113 a119" order="S"/>
                  <bond atomRefs2="a113 a120" order="S"/>
                  <bond atomRefs2="a113 a124" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a123" order="S"/>
                  <bond atomRefs2="a114 a130" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a115 a130" order="S"/>
                  <bond atomRefs2="a115 a120" order="S"/>
                  <bond atomRefs2="a116 a129" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a132" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a128" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a121 a143" order="S"/>
                  <bond atomRefs2="a121 a142" order="S"/>
                  <bond atomRefs2="a121 a148" order="S"/>
                  <bond atomRefs2="a121 a147" order="S"/>
                  <bond atomRefs2="a122 a148" order="S"/>
                  <bond atomRefs2="a123 a153" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a123 a144" order="S"/>
                  <bond atomRefs2="a123 a130" order="S"/>
                  <bond atomRefs2="a123 a145" order="S"/>
                  <bond atomRefs2="a123 a136" order="S"/>
                  <bond atomRefs2="a124 a149" order="S"/>
                  <bond atomRefs2="a124 a147" order="S"/>
                  <bond atomRefs2="a124 a145" order="S"/>
                  <bond atomRefs2="a125 a138" order="S"/>
                  <bond atomRefs2="a125 a148" order="S"/>
                  <bond atomRefs2="a125 a147" order="S"/>
                  <bond atomRefs2="a126 a140" order="S"/>
                  <bond atomRefs2="a126 a141" order="S"/>
                  <bond atomRefs2="a126 a130" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a149" order="S"/>
                  <bond atomRefs2="a127 a144" order="S"/>
                  <bond atomRefs2="a128 a151" order="S"/>
                  <bond atomRefs2="a128 a149" order="S"/>
                  <bond atomRefs2="a129 a150" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a141" order="S"/>
                  <bond atomRefs2="a130 a144" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a131 a146" order="S"/>
                  <bond atomRefs2="a131 a140" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a132 a151" order="S"/>
                  <bond atomRefs2="a132 a139" order="S"/>
                  <bond atomRefs2="a132 a138" order="S"/>
                  <bond atomRefs2="a133 a143" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a134 a143" order="S"/>
                  <bond atomRefs2="a135 a153" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a153" order="S"/>
                  <bond atomRefs2="a136 a142" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
               </bondArray>
               <formula concise="Ni120O17Ti16">
                  <atomArray count="120 17 16" elementType="Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8081.069800000008</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">1494.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="3">-1 2 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="3">0.0 5.2 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="3">0.0 1.0 0.0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ni 02Aug2007|PAW_PBE Ti_sv 26Sep2005|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ni Ti O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">58.69 47.88 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.00 12.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">120 16 17</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="4">1 2 3 4</array>
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                          units="nonsi2:ev.angstrom-1">-0.005454 -0.005706 0.186573 -0.001309 0.007756 0.191123 -0.002149 0.005196 0.179312 0.009937 -0.009309 0.177249 -0.003857 -0.012730 0.186396 0.001220 0.004517 0.183619 0.003081 -0.003573 0.175991 -0.006465 -0.003770 0.189882 -0.001881 -0.007768 0.182344 0.000009 0.004962 0.188045 -0.003110 -0.001126 0.177222 -0.000734 -0.002409 0.184094 0.001944 -0.003328 0.181544 0.007341 -0.000247 0.182214 0.000210 -0.001396 0.185436 -0.004055 -0.003915 0.181975 -0.006056 0.002223 0.178367 -0.002417 0.002365 0.189453 -0.002299 -0.005648 0.170963 -0.001777 0.002357 0.192591 -0.004119 -0.002497 0.181867 -0.001809 -0.001569 0.183667 0.003910 0.004669 0.185793 0.001624 -0.003540 0.181423 -0.004433 -0.005707 0.180952 -0.003795 -0.011152 0.178123 0.002478 -0.000668 0.188559 -0.008332 0.006988 0.185285 0.003598 -0.006698 0.178652 0.001157 0.003158 0.185121 -0.026013 0.057673 -0.155460 0.038091 -0.042516 -0.209052 0.025145 -0.035956 -0.236521 -0.088811 -0.015204 -0.254618 -0.038904 -0.005015 -0.147249 0.065073 -0.002161 -0.193358 -0.021818 0.052032 -0.252051 -0.013002 -0.020992 -0.082877 0.021061 -0.011757 -0.186720 0.029948 -0.023021 -0.259945 -0.011069 0.021536 -0.228828 -0.031133 -0.051381 -0.150156 0.039766 -0.026586 -0.200228 -0.045486 -0.048974 -0.268940 -0.045636 0.025448 -0.188437 0.013271 -0.001818 -0.130497 0.036241 0.046943 -0.157368 0.034612 -0.008591 -0.176238 0.012460 -0.020803 -0.136968 0.048362 -0.025534 -0.249979 -0.015305 0.045049 -0.218831 0.005262 -0.048657 -0.230543 -0.030787 -0.001651 -0.189150 -0.061777 0.003177 -0.164849 -0.028520 0.024551 -0.191687 -0.004638 -0.029483 -0.169582 0.022579 0.069643 -0.257288 0.039669 -0.000982 -0.128962 0.027742 -0.050665 -0.247319 -0.007156 -0.017095 -0.298447 0.013357 0.008742 0.011460 -0.011001 0.003063 0.016724 0.009214 0.000149 -0.053659 -0.039036 -0.000038 -0.009483 -0.006591 0.009958 -0.024898 -0.007290 -0.023672 -0.050077 -0.038547 0.012635 0.000363 0.024426 0.004141 -0.024053 0.018919 0.021088 -0.038387 -0.009725 -0.008076 -0.004130 -0.001513 0.028205 -0.001384 0.012725 -0.013422 -0.002690 0.004292 0.002506 -0.036739 0.021186 0.010083 -0.004414 -0.027656 0.014492 -0.011064 0.015703 -0.023521 -0.002881 0.001974 -0.000703 -0.010300 -0.013491 -0.006574 -0.013133 0.014369 0.019974 -0.033220 -0.003042 -0.018575 -0.005156 -0.004344 0.001385 0.009414 0.002210 -0.012917 0.017052 -0.013110 -0.003391 0.000031 -0.028060 0.006447 0.018817 -0.000855 -0.014894 -0.008733 0.001340 0.003216 -0.040385 -0.031753 -0.009782 -0.001246 -0.018220 0.008086 -0.005327 -0.008953 0.018563 -0.021644 0.002042 -0.004898 -0.021826 0.022492 -0.048503 0.004645 -0.009692 0.086952 0.146886 0.028638 0.016837 0.185335 -0.081374 -0.003340 0.057456 0.006551 -0.014548 0.113468 -0.019278 0.091063 0.075578 -0.021754 -0.044513 -0.055860 0.017782 -0.109794 0.111132 -0.046211 -0.087289 0.113506 0.012168 0.035378 0.067414 -0.003936 0.019693 0.092147 0.001121 0.052779 0.131110 0.018198 0.030523 0.018411 0.013729 0.015583 0.008990 0.032188 0.007627 0.084809 -0.014844 0.065158 0.127417 0.035064 -0.080187 -0.029707 -0.022675 0.041096 0.051315 -0.009586 -0.076015 0.042158 -0.054247 0.044794 0.031792 0.014458 0.034898 0.006163 0.055774 0.031189 0.100957 -0.036764 0.018848 0.066342 0.065241 0.010666 0.025136 -0.021960 -0.020837 0.109939 -0.000221 0.065260 0.062061 0.011040 -0.027702 0.009591 0.021989 0.025981 0.024433 0.001869 -0.087205 0.074579 0.062032 -0.027230 -0.067236 0.141925 0.023037 -0.346028 -0.141949 0.106824 0.021113 -0.058186 0.194232 0.060380 -0.150258 -0.005240 -0.143271 -0.006820 -0.297791 -0.050390 0.142273 -0.076441 -0.082286 0.193234 -0.269851 -0.003663 0.216181 0.053916 -0.144750 0.048805 -0.011527 -0.079741 0.115901 0.199777 -0.010283 0.097064 0.028980 -0.040189 0.109867 0.014801 -0.084641 0.207343 0.115125 -0.052828 -0.000589 0.004894 -0.124910 -0.044821 0.118802 -0.098368 0.226488 -0.071999 -0.143768 -0.105747 -0.033897 -0.024165 -0.169313 0.111894 0.052353 0.229923 -0.034893 0.020388 -0.121523 -0.053985 -0.066640 -0.010650 -0.072558 0.049947 -0.483001 -0.100780 -0.008304 0.003412 0.169816 0.071778 -0.138292 0.210659 0.057253 0.043109 -0.031830 -0.104155 0.057011 -0.097121 -0.056266 -0.115133 -0.226941 0.044115 0.124663 0.215179 0.210229 0.285489 0.140575 0.046565 0.004628 -0.176952 -0.008694 -0.041480 0.039526 0.068498 -0.313256 -0.041414 -0.020662 -0.264345 -0.052894 0.020700</matrix>
               </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">-876.30567468</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-876.06060205</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-876.18313836</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.2942</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.438999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.926799136391198</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.0938</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="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-1.2439"
                        xFract="0.0000"
                        y3="2.15449784"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-2.4878"
                        xFract="0.0000"
                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-3.7317"
                        xFract="0.0000"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="7.463399"
                        xFract="1.0000"
                        y3="8.61799133"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.219499"
                        xFract="1.0000"
                        y3="10.77248917"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.4877998"
                        xFract="0.2000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.2438998"
                        xFract="0.2000"
                        y3="2.15449784"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.0000002"
                        xFract="0.2000"
                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-1.2439002"
                        xFract="0.2000"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-2.4878002"
                        xFract="0.2000"
                        y3="8.61799133"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="-3.7317002"
                        xFract="0.2000"
                        y3="10.77248917"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="4.9755996"
                        xFract="0.4000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.7316996"
                        xFract="0.4000"
                        y3="2.15449784"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="2.4877996"
                        xFract="0.4000"
                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="1.2438996"
                        xFract="0.4000"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="-0.0000004"
                        xFract="0.4000"
                        y3="8.61799133"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="-1.2439004"
                        xFract="0.4000"
                        y3="10.77248917"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.4633994"
                        xFract="0.6000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="6.2194994"
                        xFract="0.6000"
                        y3="2.15449784"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
                        x3="4.9755994"
                        xFract="0.6000"
                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="3.7316994"
                        xFract="0.6000"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a23"
                        x3="2.4877994"
                        xFract="0.6000"
                        y3="8.61799133"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a24"
                        x3="1.2438994"
                        xFract="0.6000"
                        y3="10.77248917"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="9.9511992"
                        xFract="0.8000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="8.7072992"
                        xFract="0.8000"
                        y3="2.15449784"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.4633992"
                        xFract="0.8000"
                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="6.2194992"
                        xFract="0.8000"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="4.9755992"
                        xFract="0.8000"
                        y3="8.61799133"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.7316992"
                        xFract="0.8000"
                        y3="10.77248917"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="-0.00001253"
                        xFract="0.066666"
                        y3="1.43633913"
                        yFract="0.11111167"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="-1.24391253"
                        xFract="0.066666"
                        y3="3.59083695"
                        yFract="0.27777834"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a33"
                        x3="-2.48781252"
                        xFract="0.066666"
                        y3="5.74533479"
                        yFract="0.444445"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a34"
                        x3="-3.73171252"
                        xFract="0.066666"
                        y3="7.89983262"
                        yFract="0.61111167"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a35"
                        x3="-4.97561252"
                        xFract="0.066666"
                        y3="10.05433046"
                        yFract="0.77777834"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a36"
                        x3="-6.21951252"
                        xFract="0.066666"
                        y3="12.20882829"
                        yFract="0.944445"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a37"
                        x3="2.48778728"
                        xFract="0.266666"
                        y3="1.43633913"
                        yFract="0.11111167"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="1.24388728"
                        xFract="0.266666"
                        y3="3.59083695"
                        yFract="0.27777834"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a39"
                        x3="-0.00001273"
                        xFract="0.266666"
                        y3="5.74533479"
                        yFract="0.444445"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="-1.24391273"
                        xFract="0.266666"
                        y3="7.89983262"
                        yFract="0.61111167"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a41"
                        x3="-2.48781272"
                        xFract="0.266666"
                        y3="10.05433046"
                        yFract="0.77777834"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="-3.73171272"
                        xFract="0.266666"
                        y3="12.20882829"
                        yFract="0.944445"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97558708"
                        xFract="0.466666"
                        y3="1.43633913"
                        yFract="0.11111167"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="3.73168708"
                        xFract="0.466666"
                        y3="3.59083695"
                        yFract="0.27777834"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a45"
                        x3="2.48778708"
                        xFract="0.466666"
                        y3="5.74533479"
                        yFract="0.444445"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="1.24388708"
                        xFract="0.466666"
                        y3="7.89983262"
                        yFract="0.61111167"
                        z3="2.03133291"
                        zFract="0.0963"/>
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                        id="a47"
                        x3="-0.00001293"
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                        id="a48"
                        x3="-1.24391293"
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                        y3="12.20882829"
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                        z3="2.03133291"
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                        id="a49"
                        x3="7.46338687"
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                        y3="1.43633913"
                        yFract="0.11111167"
                        z3="2.03133291"
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                        id="a50"
                        x3="6.21948688"
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                        y3="3.59083695"
                        yFract="0.27777834"
                        z3="2.03133291"
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                        y3="5.74533479"
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                        x3="3.73168688"
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                        z3="2.03133291"
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                        id="a53"
                        x3="2.48778688"
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                        y3="10.05433046"
                        yFract="0.77777834"
                        z3="2.03133291"
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                  <atom elementType="Ni"
                        id="a54"
                        x3="1.24388688"
                        xFract="0.666666"
                        y3="12.20882829"
                        yFract="0.944445"
                        z3="2.03133291"
                        zFract="0.0963"/>
                  <atom elementType="Ni"
                        id="a55"
                        x3="9.95118668"
                        xFract="0.866666"
                        y3="1.43633913"
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                        z3="2.03133291"
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                        id="a56"
                        x3="8.70728667"
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                        id="a57"
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                        id="a60"
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                  <bond atomRefs2="a83 a90" order="S"/>
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                  <bond atomRefs2="a83 a84" order="S"/>
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                  <bond atomRefs2="a85 a92" order="S"/>
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                  <bond atomRefs2="a88 a95" order="S"/>
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                  <bond atomRefs2="a91 a120" order="S"/>
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                  <bond atomRefs2="a93 a99" order="S"/>
                  <bond atomRefs2="a93 a100" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a93 a133" order="S"/>
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                  <bond atomRefs2="a94 a101" order="S"/>
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                  <bond atomRefs2="a99 a100" order="S"/>
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                  <bond atomRefs2="a100 a106" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a107" order="S"/>
                  <bond atomRefs2="a101 a108" order="S"/>
                  <bond atomRefs2="a101 a135" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a107" order="S"/>
                  <bond atomRefs2="a102 a108" order="S"/>
                  <bond atomRefs2="a102 a131" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a110" order="S"/>
                  <bond atomRefs2="a104 a111" order="S"/>
                  <bond atomRefs2="a104 a110" order="S"/>
                  <bond atomRefs2="a104 a122" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a121" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a105 a111" order="S"/>
                  <bond atomRefs2="a105 a112" order="S"/>
                  <bond atomRefs2="a106 a136" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a106 a113" order="S"/>
                  <bond atomRefs2="a106 a112" order="S"/>
                  <bond atomRefs2="a106 a124" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a107 a123" order="S"/>
                  <bond atomRefs2="a107 a114" order="S"/>
                  <bond atomRefs2="a107 a113" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a108 a126" order="S"/>
                  <bond atomRefs2="a109 a115" order="S"/>
                  <bond atomRefs2="a109 a114" order="S"/>
                  <bond atomRefs2="a109 a126" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a116" order="S"/>
                  <bond atomRefs2="a110 a129" order="S"/>
                  <bond atomRefs2="a110 a117" order="S"/>
                  <bond atomRefs2="a111 a125" order="S"/>
                  <bond atomRefs2="a111 a117" order="S"/>
                  <bond atomRefs2="a111 a118" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a124" order="S"/>
                  <bond atomRefs2="a112 a119" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a113 a119" order="S"/>
                  <bond atomRefs2="a113 a120" order="S"/>
                  <bond atomRefs2="a113 a124" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a123" order="S"/>
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                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a115 a130" order="S"/>
                  <bond atomRefs2="a115 a120" order="S"/>
                  <bond atomRefs2="a116 a129" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a132" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a128" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a121 a143" order="S"/>
                  <bond atomRefs2="a121 a142" order="S"/>
                  <bond atomRefs2="a121 a148" order="S"/>
                  <bond atomRefs2="a121 a147" order="S"/>
                  <bond atomRefs2="a122 a148" order="S"/>
                  <bond atomRefs2="a123 a153" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a123 a144" order="S"/>
                  <bond atomRefs2="a123 a130" order="S"/>
                  <bond atomRefs2="a123 a145" order="S"/>
                  <bond atomRefs2="a123 a136" order="S"/>
                  <bond atomRefs2="a124 a149" order="S"/>
                  <bond atomRefs2="a124 a147" order="S"/>
                  <bond atomRefs2="a124 a145" order="S"/>
                  <bond atomRefs2="a125 a138" order="S"/>
                  <bond atomRefs2="a125 a148" order="S"/>
                  <bond atomRefs2="a125 a147" order="S"/>
                  <bond atomRefs2="a126 a140" order="S"/>
                  <bond atomRefs2="a126 a141" order="S"/>
                  <bond atomRefs2="a126 a130" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a149" order="S"/>
                  <bond atomRefs2="a127 a144" order="S"/>
                  <bond atomRefs2="a128 a151" order="S"/>
                  <bond atomRefs2="a128 a149" order="S"/>
                  <bond atomRefs2="a129 a150" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a141" order="S"/>
                  <bond atomRefs2="a130 a144" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a131 a146" order="S"/>
                  <bond atomRefs2="a131 a140" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a132 a151" order="S"/>
                  <bond atomRefs2="a132 a139" order="S"/>
                  <bond atomRefs2="a132 a138" order="S"/>
                  <bond atomRefs2="a133 a143" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a134 a143" order="S"/>
                  <bond atomRefs2="a135 a153" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a153" order="S"/>
                  <bond atomRefs2="a136 a142" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
               </bondArray>
               <formula concise="Ni120O17Ti16">
                  <atomArray count="120 17 16" elementType="Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8081.069800000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
