<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">24Jun15 (build Jul 24 2015 13:42:16) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum3</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-05-24T17:08:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.0678439</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">32.6478591</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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                        zFract="0.37614052"/>
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                        y3="2.51901868"
                        yFract="0.11956699"
                        z3="20.25038113"
                        zFract="0.62026674"/>
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                  <bond atomRefs2="a36 a84" order="S"/>
                  <bond atomRefs2="a37 a104" order="S"/>
                  <bond atomRefs2="a38 a123" order="S"/>
                  <bond atomRefs2="a38 a94" order="S"/>
                  <bond atomRefs2="a38 a116" order="S"/>
                  <bond atomRefs2="a38 a87" order="S"/>
                  <bond atomRefs2="a39 a88" order="S"/>
                  <bond atomRefs2="a39 a92" order="S"/>
                  <bond atomRefs2="a39 a96" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a122" order="S"/>
                  <bond atomRefs2="a40 a83" order="S"/>
                  <bond atomRefs2="a40 a95" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a41 a131" order="S"/>
                  <bond atomRefs2="a42 a130" order="S"/>
                  <bond atomRefs2="a43 a138" order="S"/>
                  <bond atomRefs2="a44 a126" order="S"/>
                  <bond atomRefs2="a44 a129" order="S"/>
                  <bond atomRefs2="a45 a121" order="S"/>
                  <bond atomRefs2="a46 a128" order="S"/>
                  <bond atomRefs2="a47 a129" order="S"/>
                  <bond atomRefs2="a48 a127" order="S"/>
                  <bond atomRefs2="a49 a138" order="S"/>
                  <bond atomRefs2="a50 a137" order="S"/>
                  <bond atomRefs2="a51 a139" order="S"/>
                  <bond atomRefs2="a52 a131" order="S"/>
                  <bond atomRefs2="a53 a130" order="S"/>
                  <bond atomRefs2="a54 a140" order="S"/>
                  <bond atomRefs2="a55 a123" order="S"/>
                  <bond atomRefs2="a56 a134" order="S"/>
                  <bond atomRefs2="a57 a136" order="S"/>
                  <bond atomRefs2="a58 a133" order="S"/>
                  <bond atomRefs2="a59 a135" order="S"/>
                  <bond atomRefs2="a61 a121" order="S"/>
                  <bond atomRefs2="a62 a136" order="S"/>
                  <bond atomRefs2="a63 a132" order="S"/>
                  <bond atomRefs2="a64 a133" order="S"/>
                  <bond atomRefs2="a66 a135" order="S"/>
                  <bond atomRefs2="a67 a133" order="S"/>
                  <bond atomRefs2="a68 a121" order="S"/>
                  <bond atomRefs2="a69 a132" order="S"/>
                  <bond atomRefs2="a70 a132" order="S"/>
                  <bond atomRefs2="a71 a133" order="S"/>
                  <bond atomRefs2="a72 a134" order="S"/>
                  <bond atomRefs2="a73 a135" order="S"/>
                  <bond atomRefs2="a74 a121" order="S"/>
                  <bond atomRefs2="a75 a136" order="S"/>
                  <bond atomRefs2="a76 a140" order="S"/>
                  <bond atomRefs2="a77 a132" order="S"/>
                  <bond atomRefs2="a78 a139" order="S"/>
                  <bond atomRefs2="a79 a130" order="S"/>
                  <bond atomRefs2="a80 a140" order="S"/>
                  <bond atomRefs2="a81 a140" order="S"/>
                  <bond atomRefs2="a82 a139" order="S"/>
                  <bond atomRefs2="a83 a122" order="S"/>
                  <bond atomRefs2="a84 a126" order="S"/>
                  <bond atomRefs2="a85 a125" order="S"/>
                  <bond atomRefs2="a86 a131" order="S"/>
                  <bond atomRefs2="a87 a123" order="S"/>
                  <bond atomRefs2="a88 a124" order="S"/>
                  <bond atomRefs2="a89 a122" order="S"/>
                  <bond atomRefs2="a90 a128" order="S"/>
                  <bond atomRefs2="a91 a122" order="S"/>
                  <bond atomRefs2="a92 a124" order="S"/>
                  <bond atomRefs2="a93 a128" order="S"/>
                  <bond atomRefs2="a94 a123" order="S"/>
                  <bond atomRefs2="a95 a125" order="S"/>
                  <bond atomRefs2="a96 a126" order="S"/>
                  <bond atomRefs2="a97 a125" order="S"/>
                  <bond atomRefs2="a98 a126" order="S"/>
                  <bond atomRefs2="a99 a122" order="S"/>
                  <bond atomRefs2="a100 a128" order="S"/>
                  <bond atomRefs2="a101 a124" order="S"/>
                  <bond atomRefs2="a102 a123" order="S"/>
                  <bond atomRefs2="a103 a124" order="S"/>
                  <bond atomRefs2="a104 a137" order="S"/>
                  <bond atomRefs2="a105 a136" order="S"/>
                  <bond atomRefs2="a106 a126" order="S"/>
                  <bond atomRefs2="a107 a138" order="S"/>
                  <bond atomRefs2="a108 a137" order="S"/>
                  <bond atomRefs2="a109 a127" order="S"/>
                  <bond atomRefs2="a110 a129" order="S"/>
                  <bond atomRefs2="a111 a138" order="S"/>
                  <bond atomRefs2="a112 a137" order="S"/>
                  <bond atomRefs2="a113 a127" order="S"/>
                  <bond atomRefs2="a114 a129" order="S"/>
                  <bond atomRefs2="a115 a130" order="S"/>
                  <bond atomRefs2="a116 a125" order="S"/>
                  <bond atomRefs2="a117 a131" order="S"/>
                  <bond atomRefs2="a118 a139" order="S"/>
                  <bond atomRefs2="a119 a135" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
               </bondArray>
               <formula concise="Mg40O80Si20">
                  <atomArray count="40 80 20" elementType="Mg O Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2813.861999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/40Mg.O8Si2.17O4Si.O2Si.2O/c;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1-9(2,3)8-10(4,5,6)7;17*1-5(2,3)4;1-3-2;;/q;;;;;;;;;;;;;;;;;;;19*+1;2*+2;-3;;;;;6*-2;8*-1;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;14;17;19;20;22;23;26;34;36;37;1;2;12;13;15;16;18;21;24;25;27;28;29;30;31;32;35;38;40;33;39;47,110,114,84,96,98,106,44,129,126;41,52,86,117,131;42,53,79,115,130;51,78,82,118,139;58,64,67,71,133;48,109,113,120,127;57,62,75,105,136;59,66,73,119,135;83,89,91,99,122;85,95,97,116,125;88,92,101,103,124;43,49,107,111,138;45,61,68,74,121;46,90,93,100,128;50,104,108,112,137;54,76,80,81,140;55,87,94,102,123;63,69,70,77,132;56,72,134;60;65/E:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;(1,2,3)(4,5,6,7);17*(1,2,3,4);(1,2);;/CRV:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1.1,2.1,3-1,4.1,5-1,6.1,7-1,10.5;4*1.1,2.1,3.1,4.1;1.1,2.1,3-1,4-1;1.1,2-1,3-1,4.1;1-1,2.1,3-1,4.1;1.1,2-1,3-1,4.1;2*1-1,2.1,3-1,4.1;1.1,2.1,3.1,4-1;1-1,2.1,3.1,4.1;4*1.1,2.1,3-1,4.1;1.1,2.1,3.1,4-1;1.1,2-1,3.2;;/rA:140MgMg3Mg4Mg6Mg3Mg6Mg3MgMgMg4Mg6Mg5Mg3Mg5Mg4Mg4MgMg4Mg3Mg5Mg6Mg4Mg3MgMg3Mg6Mg4Mg4Mg5MgMgMg4Mg3MgMg6Mg4Mg1Mg5Mg4Mg4O4O3O3OOO3O3O3O3O3O3O3O4O4O4O3O3O3OO0O1OO4O4OO3O3O3O3O4O4OOO3OO1OO3O3OO3O1O4O4OO1O4OOO3OO3OOO4OOO1O3O3OO3O1O3O3OO4OO4O4OO1OOO4O3O3O3O3OSi5Si5Si6SiSiSi5SiSiSiSiSiSi5Si5Si2SiSiSiSiSiSi5/rB:;;;;;;;;;;;;;;;;;;;;;;s5;s6;s10;;;;;;;;;;;;s35;;;s7s11s20;s4s23;s26s29;;s12;s9s14;s11s22;s12s32;s4s20;s14s19;s8s12;s17s39;s10s16s26;s9s14s21;s8s12s19;s2s14;s3s5;s3s13;s25;;;s24;s4s13s27;s11s20s27;s5s15;s6s28;s7s20;s6s18;s23s27;s4s23s28;s3s7s11;s2;s13;s6s21;s27;;s28;s6s25;s10s22;s21;s2s21;;s10s26s40;s1s33s36;s31;;s29s35s38;s39;s40;s30s34;s1;s36s39;s32;s38;s26s29s40;s39;s29;;s31s36;s19s32;s33;s32s35;;s34s37;s11s15;s33;s4s16s18;s30;s12s16s29;s11s15s17;s18;;s16;s15;s20s22s26;s35s38;s22s36;s14s21;s4s18;s35;s6s45s61s68s74;s40s83s89s91s99;s35s38s55s87s94s102;s88s92s101s103;s85s95s97s116;s44s84s96s98s106;s48s109s113s120;s46s90s93s100;s44s47s110s114;s42s53s79s115;s41s52s86s117;s28s63s69s70s77;s3s58s64s67s71;s56s72;s59s66s73s119;s57s62s75s105;s50s104s108s112;s43s49s107s111;s51s78s82s118;s21s54s76s80s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0300</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">880.0000</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">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 Mg_pv 13Apr2007|PAW_PBE O 08Apr2002|PAW_PBE Si 05Jan2001</array>
                  <array dictRef="cc:atomType" size="3">Mg O Si</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">24.305 16.000 28.085</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">8.000 6.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">40 80 20</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </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">-942.03042972</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-942.03042972</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-942.03042972</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5419</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2874971E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.01543513</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.0678439</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">32.6478591</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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                        xFract="0.9977383"
                        y3="16.55189"
                        yFract="0.78564708"
                        z3="12.26622"
                        zFract="0.37571284"/>
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                        xFract="0.2500002"
                        y3="2.50585"
                        yFract="0.11894193"
                        z3="20.26376"
                        zFract="0.62067653"/>
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                        yFract="0.82132894"
                        z3="21.28283"
                        zFract="0.65189052"/>
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                        z3="19.07647"
                        zFract="0.58430998"/>
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                        y3="7.03303"
                        yFract="0.33382771"
                        z3="20.41387"
                        zFract="0.62527438"/>
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                        z3="17.88612"
                        zFract="0.54784971"/>
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                        y3="6.47562"
                        yFract="0.30736985"
                        z3="15.61616"
                        zFract="0.4783211"/>
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                        z3="14.26371"
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                        z3="17.88612"
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                        z3="15.61616"
                        zFract="0.4783211"/>
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                        zFract="0.55325649"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/40Mg.O8Si2.17O4Si.O2Si.2O/c;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1-9(2,3)8-10(4,5,6)7;17*1-5(2,3)4;1-3-2;;/q;;;;;;;;;;;;;;;;;;;19*+1;2*+2;-3;;;;;6*-2;8*-1;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;14;17;19;20;22;23;26;34;36;37;1;2;12;13;15;16;18;21;24;25;27;28;29;30;31;32;35;38;40;33;39;47,110,114,84,96,98,106,44,129,126;41,52,86,117,131;42,53,79,115,130;51,78,82,118,139;58,64,67,71,133;48,109,113,120,127;57,62,75,105,136;59,66,73,119,135;83,89,91,99,122;85,95,97,116,125;88,92,101,103,124;43,49,107,111,138;45,61,68,74,121;46,90,93,100,128;50,104,108,112,137;54,76,80,81,140;55,87,94,102,123;63,69,70,77,132;56,72,134;60;65/E:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;(1,2,3)(4,5,6,7);17*(1,2,3,4);(1,2);;/CRV:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1.1,2.1,3-1,4.1,5-1,6.1,7-1,10.5;4*1.1,2.1,3.1,4.1;1.1,2.1,3-1,4-1;1.1,2-1,3-1,4.1;1-1,2.1,3-1,4.1;1.1,2-1,3-1,4.1;2*1-1,2.1,3-1,4.1;1.1,2.1,3.1,4-1;1-1,2.1,3.1,4.1;4*1.1,2.1,3-1,4.1;1.1,2.1,3.1,4-1;1.1,2-1,3.2;;/rA:140MgMg3Mg4Mg6Mg3Mg6Mg3MgMgMg4Mg6Mg5Mg3Mg5Mg4Mg4MgMg4Mg3Mg5Mg6Mg4Mg3MgMg3Mg6Mg4Mg4Mg5MgMgMg4Mg3MgMg6Mg4Mg1Mg5Mg4Mg3O4O3O3OOO3O3O3O3O3O3O3O4O4O4O3O3O3OO0O1OO4O4OO3O3O3O3O4O4OOO3OO1OO3O3OO3O1O4O4OO1O4OOO3OO3OOO4OOO1O3O3OO3O1O3O3OO4OO4O4OO1OOO4O3O3O3O3OSi5SiSi6SiSiSi5SiSiSiSiSiSi5Si5Si2SiSiSiSiSiSi5/rB:;;;;;;;;;;;;;;;;;;;;;;s5;s6;s10;;;;;;;;;;;;s35;;;s7s11s20;s4s23;s26s29;;s12;s9s14;s11s22;s12s32;s4s20;s14s19;s8s12;s17s39;s10s16s26;s9s14s21;s8s12s19;s2s14;s3s5;s3s13;s25;;;s24;s4s13s27;s11s20s27;s5s15;s6s28;s7s20;s6s18;s23s27;s4s23s28;s3s7s11;s2;s13;s6s21;s27;;s28;s6s25;s10s22;s21;s2s21;;s10s26s40;s1s33s36;s31;;s29s35s38;s39;s40;s30s34;s1;s36s39;s32;s38;s26s29s40;s39;s29;;s31s36;s19s32;s33;s32s35;;s34s37;s11s15;s33;s4s16s18;s30;s12s16s29;s11s15s17;s18;;s16;s15;s20s22s26;s35s38;s22s36;s14s21;s4s18;s35;s6s45s61s68s74;s83s89s91s99;s35s38s55s87s94s102;s88s92s101s103;s85s95s97s116;s44s84s96s98s106;s48s109s113s120;s46s90s93s100;s44s47s110s114;s42s53s79s115;s41s52s86s117;s28s63s69s70s77;s3s58s64s67s71;s56s72;s59s66s73s119;s57s62s75s105;s50s104s108s112;s43s49s107s111;s51s78s82s118;s21s54s76s80s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
