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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"
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        id="vasp.outcar">
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            <parameterList>
               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a109 a112" order="S"/>
                  <bond atomRefs2="a109 a111" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a110 a118" order="S"/>
                  <bond atomRefs2="a110 a116" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a117" order="S"/>
                  <bond atomRefs2="a110 a115" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a111 a115" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a111 a139" order="S"/>
                  <bond atomRefs2="a112 a117" order="S"/>
                  <bond atomRefs2="a112 a116" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a139" order="S"/>
                  <bond atomRefs2="a114 a118" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a138" order="S"/>
                  <bond atomRefs2="a114 a136" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a118" order="S"/>
                  <bond atomRefs2="a116 a140" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a117 a140" order="S"/>
                  <bond atomRefs2="a118 a140" order="S"/>
                  <bond atomRefs2="a118 a138" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a124" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a125" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a129" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a126 a133" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a132" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
               </bondArray>
               <formula concise="Ni22Pt118">
                  <atomArray count="22 118" elementType="Ni Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24310.458800000037</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.118Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;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/rA:140PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNi/rB:s1;s1;s2s3;;;;s1s2s5;s1s3s6;s3s9;s9s10;s7;s2s4s12;s12s13;s10s11;;s16;s16;s5;s17s19;s19s20;s5s16s17s19s20;s5s6s22;s16s17s18s22s23;s20s22s23s24;s6s16s18s23s24;s18s26;s23s24s26s27;s27;s7;s21s30;s7s19s21s30s31;s7s12s32;s19s21s25s32s33;s30s31s32s33s34;s5s19s23s25s33s34;s11s36;s23s25s28s36s37;s33s34s36s37s38;s6s11s23s28s37s38;s11s15s40;s28s29s40s41;s37s38s40s41s42;s29s41s42;s44;s29s44s45;s41s42s44s45s46;s30s35;s7s12s30s33s35s48;s12s14s49;s33s35s39s49s50;s48s49s50s51;s12s14s33s37s39s50s51;s14s53;s37s39s43s53s54;s50s51s53s54s55;s11s15s37s41s43s54s55;s15s57;s41s43s47s57;s54s55s57s58s59;s15s41s45s47s58s59;s45s47s61;s58s59s61s62;s14s50s54s56;s64;s54s56s60s64s65;s64s65s66;s54s58s60s65s66;s58s60s63s68;s65s66s68s69;s17s18s24;s20s21;s17s20s24s25s71s72;s24s25s28s38s73;s71s73s74;s72s73s75;s27s28s29;s74s75s77;s31s35s48;s21s31s34s35s72s79;s34s35s39s51s80;s72s76s80;s79s80s81s82;s25s34s38s39s72s74s76s81s82;s38s39s43s55s84;s74s76s78s84s85;s81s84s85s86;s28s38s42s43s74s77s78s85s86;s42s43s47s59s88;s77s78s88;s85s86s88s89;s29s42s46s47s77s89s90;s46s47s62s92;s48s51s52s79s81s83;s83s94;s39s51s55s56s81s85s87s95;s55s56s60s66s96;s85s87s91s96s97;s95s96s98;s43s55s59s60s85s89s91s97s98;s63s69s100;s98s100s101;s47s59s62s63s89s93s101;s56s67s97s99;s66s67s70s104;s97s99s102s104s105;s60s69s70s97s101s102s105s106;s82s83s87s95;s76s82s86s87s108;s86s87s91s98s109;s109s110;s108s109s110s111;s78s86s90s91s110s111;s90s91s113;s110s111s113s114;s87s95s98s99s108s110s112;s110s112s115s116;s91s98s102s110s114s115s117;s1s5s6s8s9;s5s6s16s22s23s26s119;s2s7s8s12s13;s5s7s8s19s32s33s36s121;s1s2s3s4s8s11s13;s8s9s11s23s36s37s40s119s123;s8s13s33s36s37s53s121s123;s6s9s10s40s41s44;s10s15s41s44s45s61;s4s13s14;s11s13s37s53s54s57s123s128;s3s4s11s15s128s129;s15s54s57s58s68s128s130;s14s54s64s65s68s128;s6s26s27s28s29s40s42s44s126;s50s52s56s64s67s104;s18s24s27s28s71s74s75s77s78;s89s90s92s93s103s114;s52s94s95s96s99s104;s89s100s101s102s103s114s118;s75s76s78s86s109s111s113;s98s99s102s106s116s117s118;/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">1400.0000</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="2">PAW_PBE Pt 05Jan2001|PAW_PBE Ni 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Pt Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">195.080 58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">118 22</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>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.146</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.431</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">43.994</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">43.709</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-744.41136426</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-744.54371209</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-744.45548020</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.7559</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3095583E-02</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>
               <atomArray>
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                        id="a1"
                        x3="5.4918"
                        xFract="0.21452344"
                        y3="10.95249"
                        yFract="0.42783164"
                        z3="12.8362"
                        zFract="0.50141406"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="5.43864"
                        xFract="0.21244688"
                        y3="12.85827"
                        yFract="0.50227617"
                        z3="10.92813"
                        zFract="0.42688008"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.50346"
                        xFract="0.21497891"
                        y3="12.90768"
                        yFract="0.50420625"
                        z3="14.73956"
                        zFract="0.57576406"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="5.54985"
                        xFract="0.21679102"
                        y3="14.83343"
                        yFract="0.57943086"
                        z3="12.93719"
                        zFract="0.50535898"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="8.87173"
                        xFract="0.34655195"
                        y3="8.89154"
                        yFract="0.34732578"
                        z3="10.85455"
                        zFract="0.42400586"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="8.93236"
                        xFract="0.34892031"
                        y3="8.89712"
                        yFract="0.34754375"
                        z3="14.89559"
                        zFract="0.58185898"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="8.91058"
                        xFract="0.34806953"
                        y3="12.81653"
                        yFract="0.5006457"
                        z3="7.19585"
                        zFract="0.28108789"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="7.22654"
                        xFract="0.28228672"
                        y3="10.91299"
                        yFract="0.42628867"
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               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.118Pt">
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</module>
