<?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 Sep 03 2021 08:19:57) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-05-20T16:16:57.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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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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;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;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198;199;200;201;202;203;204;205;206;207;208;209;210;211;212;213;214;215;216;217;218;219;220;221;222;223;224;225;226;227;228;229;230;231;232;233;234;235;236;237;238;239;240;241;242;243;244;245;246;247;248;249;250;251;252;253;254;255;256;257;258;259;260;261;262;263;264;265;266;267;268;269;270;271;272;273;274;275;276;277;278;279;280;281;282;283;284;285;286;287;288;289;290;291;292;293;294;295;296;297;298;299;300;301;302;303;304;305;306;307;308;309;310;311;312;313;314;315;316;317;318;319;320;321;322;323;324;325;326;327;328;329;330;331;332;333;334;335;336;337;338;339;340;341;342;343;344;345;346;347;348;349;350;351;352;353;354;355;356;357;358;359;360;361;362;363;364;365;366;367;368;369;370;371;372;373;374;375;376;377;378;379;380;381;382;383;384;385;386;387;388;389;390;391;392;393;394;395;396;397;398;399;400;401;402;403;404;405/rA:405NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtZrZr/rB:;;;;;;;;s9;;s10;;;;;;s17;;;;s21;;;;;;;;;s25;;;;s30;;;;;;;;;;;s45;;;;;s50;;s47;;;;;;;;;;;;;;;;;;;;;;;;s74;;;s63;s61;s81;s80;;s66;;s86;;;;;s75;;s15;s26;s25;;;;s70;s1s11s15s93s94;s4s15s20s93s94;s11s25s26s95s96s97;s11s94s96s97s98;s16s40s41s94s98s104;s16s17s41s42;s33s35s63s64;s41s62s68s69s98;s41s42s69s70s99;s48s50s75s76s99;s64s70s84s90s100;s70s76s89s90s99s100;;s10s113;s2s113s114;s2s114s115;s93s101;s101s113s117;s1s93s117s118;s1s2s113s115s118s119;s2s3s115s116;s116s121;s3s7s121s122;s7s18s122s123;s15s117;s93s117s119s125;s93s102s125s126;s4s93s126s127;s1s4s5s93s119s128;s4s5s6s8s129;s3s5s6s7s123s130;s6s7s131;s7s123s124s132;s7s18s132s133;s18s124s133s134;s102s127s128;s4s8s128s130s136;s8s22s136s137;s8s137s138;s6s8s130s132s139;s8s139s140;s132s134s140s141;s22s138s139s141;s9s26;s9s114s144;s9s28s145;s11s103;s103s144s147;s11s113s118s147s148;s9s10s113s114s144s145s148s149;s9s10s11s12s26s97s103s148s149s150;s9s10s114s116s145s146;s9s10s12s13s28s34s152;s146s152s153;s13s116s122s152s153s154;s13s154s155;s14s32;s147s157;s15s117s125s157s158;s101s117s118s147s149s158s159;s11s14s15s32s94s101s104s158s159s160;s1s2s10s11s12s101s113s118s149s151;s11s12s16s94s97s101s104s105s162;s1s2s3s5s12s16s162s163;s2s3s10s12s13s116s122s153s155s164;s12s13s16s17s34s106s164s165;s3s7s13s17s18s122s124s165s166;s122s124s155s156s167;s13s17s18s19s37s167s168;s156s168s169;s18s19s124s135s168s169s170;s19s37s170s171;s14s125s157s159;s14s39s173;s14s15s125s127s173s174;s14s15s20s39s40s94s102s175;s1s4s5s16s93s94s101s102s163s164;s16s20s21s40s94s102s105s177;s4s5s6s8s16s21s177s178;s3s5s6s7s16s17s164s166s167s179;s16s17s21s23s49s106s179s180;s6s7s17s18s23s134s142s180s181;s17s18s19s23s44s182;s18s19s134s135s183;s19s135s171s172s184;s19s44s184s185;s174s175s176;s20s102s127s136s175s176s187;s20s47s187s188;s136s138s188s189;s4s8s20s21s22s102s136s138s178s179s190;s20s21s22s24s47s53s190s191;s6s8s21s22s23s141s142s179s181s182;s21s22s23s24s49s55s193;s23s141s142s193s194;s134s142s182s183s184s195;s23s195s196;s183s184s186s196s197;s47s53s189s190s192;s22s24s138s143s190s192s199;s24s53s199s200;s24s143s200s201;s22s24s141s143s194s195s202;s24s55s202s203;s194s195s197s203s204;s95;s26s95s144s148s206;s26s27s57s95s207;s9s26s27s28s144s146s208;s27s28s29s59s209;s28s29s146s154s210;s29s211;s31;s25s206s213;s25s147s158s213s214;s25s95s103s147s148s206s207s214s215;s26s27s33s57s95s96s97s103;s9s12s26s27s28s33s34s97s151s153s217;s27s28s29s33s34s35s59s107s218;s13s28s29s30s34s35s153s154s156s219;s29s30s154s156s211s212s220;s30s212s221;s156s170s221s222;s36s222s223;s31s32s157s158s213s215;s31s32s38s60s225;s11s25s31s32s96s103s104s147s158s161s215;s31s32s38s60s62s96s98s104s227;s33s41s62s96s97s98s104s105s108;s12s16s33s34s41s97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               </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">4054.0000</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 Ni 06Sep2000|PAW_PBE Pt 05Jan2001|PAW_PBE Zr_sv 07Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Ni Pt Zr</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">58.690 195.080 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">100 303 2</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>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.304</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-2.535</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">148.799</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">146.568</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2275.32807165</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2275.34141576</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2275.33251968</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7227</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2431271E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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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                        y3="13.06756"
                        yFract="0.43558533"
                        z3="7.34049"
                        zFract="0.244683"/>
                  <atom elementType="Ni"
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                        x3="14.9952"
                        xFract="0.49984"
                        y3="11.21392"
                        yFract="0.37379733"
                        z3="7.33958"
                        zFract="0.24465267"/>
                  <atom elementType="Ni"
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                        y3="13.07048"
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                        zFract="0.24614867"/>
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                        id="a5"
                        x3="14.99393"
                        xFract="0.49979767"
                        y3="14.92569"
                        yFract="0.497523"
                        z3="7.31251"
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                        id="a6"
                        x3="16.91206"
                        xFract="0.56373533"
                        y3="16.90568"
                        yFract="0.56352267"
                        z3="7.38504"
                        zFract="0.246168"/>
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                        id="a7"
                        x3="18.81945"
                        xFract="0.627315"
                        y3="14.99085"
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                        zFract="0.24643033"/>
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                        xFract="0.499723"
                        y3="18.79827"
                        yFract="0.626609"
                        z3="7.39242"
                        zFract="0.246414"/>
                  <atom elementType="Ni"
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                        x3="14.99328"
                        xFract="0.499776"
                        y3="7.43643"
                        yFract="0.247881"
                        z3="11.1931"
                        zFract="0.37310333"/>
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                        id="a10"
                        x3="14.99596"
                        xFract="0.49986533"
                        y3="9.27417"
                        yFract="0.309139"
                        z3="9.30922"
                        zFract="0.31030733"/>
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                        id="a11"
                        x3="11.16597"
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                        y3="11.1536"
                        yFract="0.37178667"
                        z3="11.15089"
                        zFract="0.37169633"/>
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                        id="a12"
                        x3="14.98862"
                        xFract="0.49962067"
                        y3="11.13474"
                        yFract="0.371158"
                        z3="11.13933"
                        zFract="0.371311"/>
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                        id="a13"
                        x3="18.82548"
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                        y3="11.15481"
                        yFract="0.371827"
                        z3="11.15431"
                        zFract="0.37181033"/>
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                        id="a14"
                        x3="7.42158"
                        xFract="0.247386"
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                        z3="11.18957"
                        zFract="0.37298567"/>
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                        x3="9.2826"
                        xFract="0.30942"
                        y3="14.99461"
                        yFract="0.49982033"
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                        zFract="0.30959433"/>
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                        id="a16"
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                        yFract="0.49908867"
                        z3="11.14295"
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                        x3="18.84608"
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                        y3="14.98936"
                        yFract="0.49964533"
                        z3="11.13273"
                        zFract="0.371091"/>
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                        id="a18"
                        x3="20.70611"
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                        y3="14.99421"
                        yFract="0.499807"
                        z3="9.28707"
                        zFract="0.309569"/>
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                        id="a19"
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                        y3="14.99542"
                        yFract="0.49984733"
                        z3="11.18018"
                        zFract="0.37267267"/>
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                        id="a20"
                        x3="11.1548"
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                        y3="18.82389"
                        yFract="0.627463"
                        z3="11.15841"
                        zFract="0.371947"/>
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                        id="a21"
                        x3="14.98552"
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                        y3="18.83869"
                        yFract="0.62795633"
                        z3="11.14752"
                        zFract="0.371584"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="14.99233"
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                        y3="20.69206"
                        yFract="0.68973533"
                        z3="9.29947"
                        zFract="0.30998233"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="18.82092"
                        xFract="0.627364"
                        y3="18.82261"
                        yFract="0.62742033"
                        z3="11.16046"
                        zFract="0.37201533"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="14.99384"
                        xFract="0.49979467"
                        y3="22.55111"
                        yFract="0.75170367"
                        z3="11.19544"
                        zFract="0.37318133"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.26202"
                        xFract="0.308734"
                        y3="9.28333"
                        yFract="0.30944433"
                        z3="14.94529"
                        zFract="0.49817633"/>
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                        id="a26"
                        x3="13.08916"
                        xFract="0.43630533"
                        y3="7.42995"
                        yFract="0.247665"
                        z3="13.06891"
                        zFract="0.43563033"/>
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                        id="a27"
                        x3="14.98423"
                        xFract="0.49947433"
                        y3="7.4082"
                        yFract="0.24694"
                        z3="14.96095"
                        zFract="0.49869833"/>
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                        id="a28"
                        x3="16.89982"
                        xFract="0.56332733"
                        y3="7.43018"
                        yFract="0.24767267"
                        z3="13.06639"
                        zFract="0.43554633"/>
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                        id="a29"
                        x3="18.79543"
                        xFract="0.62651433"
                        y3="7.42494"
                        yFract="0.247498"
                        z3="14.97054"
                        zFract="0.499018"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="20.69481"
                        xFract="0.689827"
                        y3="9.28734"
                        yFract="0.309578"
                        z3="14.98512"
                        zFract="0.499504"/>
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                        id="a31"
                        x3="7.43413"
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                        y3="11.18463"
                        yFract="0.372821"
                        z3="15.00873"
                        zFract="0.500291"/>
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                        id="a32"
                        x3="7.42643"
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                        y3="13.0884"
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                        z3="13.08305"
                        zFract="0.43610167"/>
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                        id="a33"
                        x3="14.94923"
                        xFract="0.49830767"
                        y3="11.13549"
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                        id="a34"
                        x3="16.89907"
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                        z3="13.0791"
                        zFract="0.43597"/>
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                        id="a35"
                        x3="18.84646"
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                        y3="11.12294"
                        yFract="0.37076467"
                        z3="14.98605"
                        zFract="0.499535"/>
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                        id="a36"
                        x3="22.59455"
                        xFract="0.75315167"
                        y3="11.18259"
                        yFract="0.372753"
                        z3="14.99193"
                        zFract="0.499731"/>
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                        id="a37"
                        x3="22.59801"
                        xFract="0.753267"
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