<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-11-29T07:05:19.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">18.918000698</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">39.0</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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                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a95 a203" order="S"/>
                  <bond atomRefs2="a97 a113" order="S"/>
                  <bond atomRefs2="a97 a215" order="S"/>
                  <bond atomRefs2="a97 a214" order="S"/>
                  <bond atomRefs2="a97 a228" order="S"/>
                  <bond atomRefs2="a98 a194" order="S"/>
                  <bond atomRefs2="a98 a220" order="S"/>
                  <bond atomRefs2="a98 a193" order="S"/>
                  <bond atomRefs2="a99 a195" order="S"/>
                  <bond atomRefs2="a99 a218" order="S"/>
                  <bond atomRefs2="a100 a202" order="S"/>
                  <bond atomRefs2="a100 a196" order="S"/>
                  <bond atomRefs2="a100 a198" order="S"/>
                  <bond atomRefs2="a101 a208" order="S"/>
                  <bond atomRefs2="a101 a215" order="S"/>
                  <bond atomRefs2="a102 a219" order="S"/>
                  <bond atomRefs2="a102 a225" order="S"/>
                  <bond atomRefs2="a102 a222" order="S"/>
                  <bond atomRefs2="a103 a216" order="S"/>
                  <bond atomRefs2="a103 a204" order="S"/>
                  <bond atomRefs2="a103 a217" order="S"/>
                  <bond atomRefs2="a104 a220" order="S"/>
                  <bond atomRefs2="a104 a200" order="S"/>
                  <bond atomRefs2="a104 a223" order="S"/>
                  <bond atomRefs2="a105 a201" order="S"/>
                  <bond atomRefs2="a105 a200" order="S"/>
                  <bond atomRefs2="a105 a194" order="S"/>
                  <bond atomRefs2="a106 a195" order="S"/>
                  <bond atomRefs2="a106 a224" order="S"/>
                  <bond atomRefs2="a106 a221" order="S"/>
                  <bond atomRefs2="a107 a221" order="S"/>
                  <bond atomRefs2="a107 a202" order="S"/>
                  <bond atomRefs2="a107 a222" order="S"/>
                  <bond atomRefs2="a108 a202" order="S"/>
                  <bond atomRefs2="a108 a199" order="S"/>
                  <bond atomRefs2="a108 a209" order="S"/>
                  <bond atomRefs2="a110 a226" order="S"/>
                  <bond atomRefs2="a110 a206" order="S"/>
                  <bond atomRefs2="a110 a212" order="S"/>
                  <bond atomRefs2="a111 a141" order="S"/>
                  <bond atomRefs2="a111 a200" order="S"/>
                  <bond atomRefs2="a111 a224" order="S"/>
                  <bond atomRefs2="a111 a201" order="S"/>
                  <bond atomRefs2="a111 a207" order="S"/>
                  <bond atomRefs2="a112 a224" order="S"/>
                  <bond atomRefs2="a112 a208" order="S"/>
                  <bond atomRefs2="a112 a227" order="S"/>
                  <bond atomRefs2="a113 a208" order="S"/>
                  <bond atomRefs2="a113 a209" order="S"/>
                  <bond atomRefs2="a114 a210" order="S"/>
                  <bond atomRefs2="a114 a215" order="S"/>
                  <bond atomRefs2="a114 a209" order="S"/>
                  <bond atomRefs2="a114 a205" order="S"/>
                  <bond atomRefs2="a115 a211" order="S"/>
                  <bond atomRefs2="a116 a217" order="S"/>
                  <bond atomRefs2="a116 a193" order="S"/>
                  <bond atomRefs2="a117 a206" order="S"/>
                  <bond atomRefs2="a117 a212" order="S"/>
                  <bond atomRefs2="a118 a213" order="S"/>
                  <bond atomRefs2="a118 a227" order="S"/>
                  <bond atomRefs2="a119 a167" order="S"/>
                  <bond atomRefs2="a119 a136" order="S"/>
                  <bond atomRefs2="a119 a129" order="S"/>
                  <bond atomRefs2="a121 a142" order="S"/>
                  <bond atomRefs2="a121 a136" order="S"/>
                  <bond atomRefs2="a121 a139" order="S"/>
                  <bond atomRefs2="a122 a217" order="S"/>
                  <bond atomRefs2="a122 a204" order="S"/>
                  <bond atomRefs2="a123 a196" order="S"/>
                  <bond atomRefs2="a123 a222" order="S"/>
                  <bond atomRefs2="a125 a228" order="S"/>
                  <bond atomRefs2="a125 a197" order="S"/>
                  <bond atomRefs2="a126 a135" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a127 a220" order="S"/>
                  <bond atomRefs2="a127 a216" order="S"/>
                  <bond atomRefs2="a127 a223" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a219" order="S"/>
                  <bond atomRefs2="a128 a225" order="S"/>
                  <bond atomRefs2="a129 a201" order="S"/>
                  <bond atomRefs2="a129 a221" order="S"/>
                  <bond atomRefs2="a131 a155" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a132 a154" order="S"/>
                  <bond atomRefs2="a132 a149" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a133 a166" order="S"/>
                  <bond atomRefs2="a133 a172" order="S"/>
                  <bond atomRefs2="a134 a176" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a136 a160" order="S"/>
                  <bond atomRefs2="a136 a200" order="S"/>
                  <bond atomRefs2="a137 a199" order="S"/>
                  <bond atomRefs2="a137 a225" order="S"/>
                  <bond atomRefs2="a138 a156" order="S"/>
                  <bond atomRefs2="a138 a161" order="S"/>
                  <bond atomRefs2="a138 a197" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a223" order="S"/>
                  <bond atomRefs2="a139 a226" order="S"/>
                  <bond atomRefs2="a141 a227" order="S"/>
                  <bond atomRefs2="a143 a157" order="S"/>
                  <bond atomRefs2="a144 a214" order="S"/>
                  <bond atomRefs2="a144 a197" order="S"/>
                  <bond atomRefs2="a145 a179" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a158" order="S"/>
                  <bond atomRefs2="a148 a167" order="S"/>
                  <bond atomRefs2="a149 a183" order="S"/>
                  <bond atomRefs2="a149 a172" order="S"/>
                  <bond atomRefs2="a149 a167" order="S"/>
                  <bond atomRefs2="a153 a190" order="S"/>
                  <bond atomRefs2="a154 a160" order="S"/>
                  <bond atomRefs2="a154 a180" order="S"/>
                  <bond atomRefs2="a155 a180" order="S"/>
                  <bond atomRefs2="a156 a185" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a158 a182" order="S"/>
                  <bond atomRefs2="a159 a165" order="S"/>
                  <bond atomRefs2="a159 a182" order="S"/>
                  <bond atomRefs2="a159 a178" order="S"/>
                  <bond atomRefs2="a160 a172" order="S"/>
                  <bond atomRefs2="a161 a186" order="S"/>
                  <bond atomRefs2="a162 a168" order="S"/>
                  <bond atomRefs2="a162 a192" order="S"/>
                  <bond atomRefs2="a166 a171" order="S"/>
                  <bond atomRefs2="a169 a175" order="S"/>
                  <bond atomRefs2="a169 a187" order="S"/>
                  <bond atomRefs2="a171 a184" order="S"/>
                  <bond atomRefs2="a172 a178" order="S"/>
                  <bond atomRefs2="a174 a187" order="S"/>
                  <bond atomRefs2="a174 a180" order="S"/>
                  <bond atomRefs2="a174 a177" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a175 a181" order="S"/>
                  <bond atomRefs2="a180 a190" order="S"/>
                  <bond atomRefs2="a180 a183" order="S"/>
                  <bond atomRefs2="a182 a191" order="S"/>
                  <bond atomRefs2="a183 a186" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
               </bondArray>
               <formula concise="HO36Sn192">
                  <atomArray count="1 36 192" elementType="H O Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">23368.298399999916</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/36O.192Sn.H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;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;229/rA:229SnSnSn1Sn3SnSnSn3Sn3SnSn1Sn3Sn3Sn3Sn3Sn1SnSn3Sn3SnSnSn3Sn1SnSnSnSnSn3Sn3SnSnSnSn3SnSnSn3SnSnSn3SnSnSnSnSn3Sn3Sn3Sn3Sn3SnSn1Sn3Sn1Sn3Sn3Sn0Sn3Sn3SnSn1Sn0SnSnSn3Sn1Sn3SnSn3SnSn1SnSnSn3Sn3Sn1Sn3Sn1Sn3Sn3Sn1Sn1SnSn3Sn1Sn3Sn3SnSnSn1Sn1Sn1SnSnSnSn1Sn1SnSn1SnSn3SnSnSnSn3Sn3Sn3Sn3Sn3Sn3Sn3Sn0Sn3Sn5SnSn3SnSn1Sn3SnSnSn3Sn0Sn3SnSnSn0SnSnSn3Sn3SnSn0Sn3SnSnSnSn1SnSnSn3SnSn1Sn3Sn1Sn1SnSn1SnSn1Sn1SnSn0Sn1Sn0Sn1Sn3SnSn3SnSnSn3Sn3Sn3SnSn0Sn0Sn1SnSn3Sn1SnSn0SnSnSn0Sn3Sn3SnSn1SnSn1Sn5Sn1Sn3SnSnSn1SnSnSn0Sn0SnSn1Sn1OO3O4OO3O1OO4O3O3O3OO1O3O3O3O3O1O1OOOO3O3O3OOO3O3O3O3O3O3OO3OH0/rB:;;s1;;;s2;s5;;;s6;s9;s4;s7;;s13;s8;s11;s14;s17;s12;;s18;s21;s1;s2;s3s25;s4s26;s5;s6;s7s29;s8s30;s9;s10;s11s33;s12s34;s13s27;s14s28;s15s37;s16s38;s17s31;s18s32;s19s41;s20s42;s21s35;s22s36;s23s45;s24s46;;s43;;;;;s52s53;s53;;s51;;s36s57;s52;s31;;s37s61;s41s56;s42;s50s62s65;s50;s66;s63s69;s44s65;s47s69;s64;s52;;s74;;s53;s62;s56;;s75;s81;s80s81;s67;s85;s49;s55;;s66;s86;s71;;s76;s69s84s93;s57;;;;s81;;;;;;;;;;;;s90;s97;;;s74;;;;;;;;;;;;;s119s126;;s128;s131;;;s126;s119s121;;;s121;s139;s86s111;s121;;;;;s146;;s132;;s134;;;s132;s131;s138;s143s156;s146;;s136s154;s132s138;;;;s159;s133;s119s148s149;s162;;;s166;s133s149s160;;;s169;s134s175;s174;s159s172;s145;s154s155s174;s175;s158s159;s149s180;s171s183;s156;s161s183;s169s174;;;s153s180;s182;s162;s98s116;s77s98s105;s77s83s99s106;s100s123;s125s138s144;s100;s108s137;s104s105s111s136;s105s111s129;s100s107s108;s72s92s95;s103s122;s114;s86s110s117;s77s89s111;s101s112s113;s108s113s114;s114;s115;s110s117;s91s118;s97s144;s97s101s114;s76s103s127;s103s116s122;s83s99;s102s128;s98s104s127;s106s107s129;s102s107s123;s104s127s139;s106s111s112;s102s128s137;s110s139;s112s118s141;s97s125;;/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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">985.0000</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">0.03</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: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:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Sn 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Sn O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">118.710 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">192 36 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">2 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
