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        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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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                  <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">90.0</scalar>
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                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a113 a117" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a114 a118" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a137" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a116 a121" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a137" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a121" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a135" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a128 a135" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
               </bondArray>
               <formula concise="Ni18Pt121Zr">
                  <atomArray count="18 121 1" elementType="Ni Pt Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24752.14320000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/18Ni.121Pt.Zr">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;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;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;140/rA:140PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiZr/rB:s1;s1;s2s3;s1;s5;s5s6;s5s6;s2;s7s9;s9s10;s1s2s5s7s9s10;s5s7s12;s9s10s12s13;s1s3s5s8s13;s3s15;s8s15s16;s16s17;s9s11s14;s2s4s9s14s19;s4s20;s19s20s21;s3s4s16s21;s16s18s23;s21s23s24;s21s22s25;s6;s27;s27;s7s10;s28s30;s30s31;s6s7s27s28s30s31;s6s7s13s33;s6s8s27s29;s8s17s35;s34s35;s36;s11;s32s39;s10s11s30s32s39s40;s10s11s14s19s41;s39s40s41s42;s13s14;s34s37s44;s42s44s45;s8s13s17s34s37s44s45;s17s18s24s47;s44s45s47s48;s17s18s36s38s48;s38s50;s48s51;s39s43;s11s19s39s42s53;s19s22s54;s42s43s46s54s55;s53s54s55s56;s22s25s26;s44s46s49s58;s55s56s58s59;s24s25s44s48s49s58s59;s24s25s61;s58s59s61s62;s18s24s48s52s62;s52s64;s62s64s65;s55s57s60;s22s26s55s58s60s67;s26s68;s58s60s63s68s69;s25s26s58s62s69s70;s62s63s66s71;s69s70s71s72;s27s28s29;s31s32;s28s31s74s75;s37s45s76;s74s76s77;s75s76s77s78;s29s37s74s78;s38s80;s78s80s81;s40s43s53;s32s40s43s75s83;s75s79s84;s83s84s85;s45s46s49s59;s77s79s87;s37s45s49s77s82s87s88;s49s52s89;s81s82s89s90;s38s51s52s81s91;s51s52s65s92;s90s91s92s93;s43s53s56s57s83s86;s56s57s60s67s95;s86s95s96;s46s56s59s60s87s96s97;s59s60s63s70s98;s87s98s99;s96s97s98s99;s63s66s72;s90s94s102;s99s100s102s103;s52s65s66s90s93s94s102s103;s60s67s70s96s99s101;s70s73s106;s99s101s104s106s107;s78s79s82s88;s85s86s97;s79s85s88s109s110;s88s100s111;s109s111s112;s110s111s112s113;s82s88s91s109s112s113;s91s94s103s115;s112s113s115s116;s97s100s101s110s112s114;s100s101s104s108s118;s112s114s117s118s119;s100s103s104s112s116s117s119s120;s1s4s13s14s23;s13s15s16s23s44s47s48s61s122;s14s21s23s44s58s61s122;s27s28s33s34s37s74s76s77;s30s31s34s45s75s77s125;s29s35s36s37s38s80s81;s32s42s43s46s75s84s126;s10s13s14s30s34s42s44s45s46s126;s18s50s51s52s64s65;s14s19s22s42s44s55s56s58s59s60;s48s49s52s61s63s66s90s102s105;s67s68s69s70s106s107;s43s46s56s84s85s86s98;s45s46s75s77s85s87s88s126s128s134;s85s87s88s98s100s110s112s134s135;s87s88s89s90s100s112s115s116;s49s59s63s87s90s99s100s103;s63s70s72s73s99s102s104s107s108;s36s37s38s47s48s49s50s52s81s89s90s92;/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">270</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.2E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">1402.0000</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">0.10</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">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>
            </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 Pt 05Jan2001|PAW_PBE Ni 06Sep2000|PAW_PBE Zr_sv 07Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Pt Ni Zr</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 58.690 91.224</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 10.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">121 18 1</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="1">1</array>
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               </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="140">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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="140">0.013 0.014 0.013 0.009 0.001 0.000 0.004 0.001 0.002 0.004 -0.001 0.002 -0.000 0.002 0.003 0.002 0.003 -0.001 0.003 0.003 0.002 0.002 0.003 0.003 0.001 0.002 0.006 0.019 0.002 0.005 0.002 0.001 0.002 -0.002 0.001 -0.001 -0.002 -0.001 0.009 0.013 0.000 -0.001 -0.002 -0.001 -0.001 -0.002 -0.001 -0.000 -0.001 -0.001 0.007 -0.003 0.009 0.000 0.003 0.001 -0.001 -0.000 -0.000 -0.001 -0.001 0.000 -0.002 0.001 -0.002 0.002 -0.000 -0.000 0.007 -0.002 0.002 0.001 0.011 0.006 0.004 0.004 -0.001 -0.001 0.003 0.001 -0.001 0.001 0.005 0.001 0.004 0.003 -0.001 -0.000 0.000 -0.000 0.003 -0.000 0.000 0.001 0.001 0.001 0.002 -0.001 -0.001 0.000 0.002 0.002 0.004 0.001 0.001 0.000 0.005 0.000 0.002 0.003 0.001 -0.001 0.006 0.010 0.000 0.002 0.014 0.002 0.001 0.003 -0.000 -0.002 -0.001 -0.001 0.001 -0.001 0.005 -0.002 -0.000 0.004 0.001 0.001 0.007 -0.001 -0.002 -0.000 0.001 0.001 0.003 -0.001</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.269</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.351</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">36.130</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">36.047</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-759.58968018</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-759.67940245</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-759.61958761</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.8135</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7806274E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.6</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.6</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.6</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">90.0</scalar>
               </crystal>
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                        y3="10.87491"
                        yFract="0.42480117"
                        z3="12.82938"
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                  <atom elementType="Pt"
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                        x3="5.31801"
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                        y3="12.78753"
                        yFract="0.49951289"
                        z3="10.93292"
                        zFract="0.42706719"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.36484"
                        xFract="0.20956406"
                        y3="12.78081"
                        yFract="0.49925039"
                        z3="14.70517"
                        zFract="0.5744207"/>
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                        x3="5.30895"
                        xFract="0.20738086"
                        y3="14.69569"
                        yFract="0.57405039"
                        z3="12.83265"
                        zFract="0.50127539"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="7.15242"
                        xFract="0.27939141"
                        y3="8.89015"
                        yFract="0.34727148"
                        z3="12.82827"
                        zFract="0.5011043"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="9.05687"
                        xFract="0.35378398"
                        y3="7.05342"
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                        z3="12.82982"
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                        id="a7"
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                  <atom elementType="Pt"
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                        x3="8.92461"
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                        y3="8.7887"
                        yFract="0.34330859"
                        z3="14.91577"
                        zFract="0.58264727"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="7.09295"
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                        y3="12.79671"
                        yFract="0.49987148"
                        z3="8.93577"
                        zFract="0.34905352"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="8.88493"
                        xFract="0.34706758"
                        y3="10.7509"
                        yFract="0.41995703"
                        z3="8.86614"
                        zFract="0.34633359"/>
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                        id="a11"
                        x3="8.95278"
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                        y3="12.82769"
                        yFract="0.50108164"
                        z3="7.08161"
                        zFract="0.27662539"/>
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                        id="a12"
                        x3="6.97892"
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                        y3="10.72748"
                        yFract="0.41904219"
                        z3="10.74076"
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                        x3="8.91964"
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                        y3="10.91514"
                        yFract="0.42637266"
                        z3="12.71762"
                        zFract="0.49678203"/>
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                        y3="12.87147"
                        yFract="0.5027918"
                        z3="10.88286"
                        zFract="0.42511172"/>
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                        y3="10.77805"
                        yFract="0.42101758"
                        z3="14.82858"
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                        z3="16.61914"
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                        x3="8.8991"
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                        yFract="0.41735234"
                        z3="16.82691"
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                        x3="9.04008"
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                        y3="16.63519"
                        yFract="0.64981211"
                        z3="12.80828"
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                        z3="10.78302"
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                        id="a23"
                        x3="7.1531"
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                        y3="14.73683"
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                        z3="14.75569"
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                        y3="16.75155"
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                        y3="18.55367"
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                        z3="12.79787"
                        zFract="0.4999168"/>
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                        x3="11.20928"
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                        y3="5.37939"
                        yFract="0.21013242"
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                        y3="5.22152"
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                        x3="12.8181"
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                        y3="5.23535"
                        yFract="0.20450586"
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                        z3="10.70828"
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                        z3="6.95072"
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                  <bond atomRefs2="a108 a139" order="S"/>
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                  <bond atomRefs2="a110 a136" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a111 a114" order="S"/>
                  <bond atomRefs2="a112 a121" order="S"/>
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                  <bond atomRefs2="a112 a117" order="S"/>
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                  <bond atomRefs2="a112 a136" order="S"/>
                  <bond atomRefs2="a112 a137" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a113 a117" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a114 a118" order="S"/>
                  <bond atomRefs2="a115 a137" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a116 a121" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a137" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a121" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a128 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
               </bondArray>
               <formula concise="Ni18Pt121Zr">
                  <atomArray count="18 121 1" elementType="Ni Pt Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24752.14320000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/18Ni.121Pt.Zr">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
