<?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">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Mar 13 2019 16:05:56) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-07-20T15:52:06.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.355937958</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.562275887</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.988028526564646</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.95</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="4.66673712"
                        xFract="0.4982933"
                        y3="5.98807898"
                        yFract="0.51789795"
                        z3="5.41671964"
                        zFract="0.54232141"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.67848637"
                        xFract="0.60658212"
                        y3="5.60028025"
                        yFract="0.48435795"
                        z3="3.82205889"
                        zFract="0.38266414"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.66015396"
                        xFract="0.49750983"
                        y3="5.09303233"
                        yFract="0.44048701"
                        z3="6.27101867"
                        zFract="0.62785374"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.8751359"
                        xFract="0.62738164"
                        y3="7.12321131"
                        yFract="0.61607346"
                        z3="6.16733169"
                        zFract="0.61747261"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.45833835"
                        xFract="0.36920496"
                        y3="7.12321131"
                        yFract="0.61607346"
                        z3="4.6661075"
                        zFract="0.4671702"/>
                  <atom elementType="H"
                        id="a6"
                        x3="3.95833834"
                        xFract="0.42260023"
                        y3="7.62321129"
                        yFract="0.65931754"
                        z3="5.16610752"
                        zFract="0.51723015"/>
                  <atom elementType="H"
                        id="a7"
                        x3="5.16015404"
                        xFract="0.55090511"
                        y3="5.59303232"
                        yFract="0.48373109"
                        z3="6.77101869"
                        zFract="0.67791369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
               </bondArray>
               <formula concise="H2O4W">
                  <atomArray count="2 4 1" elementType="H O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.83760000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;5;2;4;1/rA:7WO1OO1OH2H2/rB:s1;s1;s1;s1;s1s5;s1s3;/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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">38.0000</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">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">7</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_GGA W_pv 15Jul1998|PAW_GGA O 05Jan2001|PAW_GGA H 07Jul1998</array>
                  <array dictRef="cc:atomType" size="3">W O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">183.850 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">12.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">1 4 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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="24">-52.0168 -45.1260 -44.6177 -28.8427 -25.7883 -22.7251 -20.9287 -20.3576 -17.4497 -13.5252 -12.4718 -9.5569 -9.2117 -8.7179 -7.8804 -7.5792 -7.3114 -6.0305 -5.7262 -2.9108 -2.5880 -2.2177 -0.6167 -0.1024</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="24">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="21"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">8.858640 102.420204 -108.865042 -2.304263 -0.933210 3.451139 -8.015437 -109.446091 92.900113 -1.194283 -0.862681 1.138503 -9.676474 -2.663108 -5.246810 3.577965 7.930229 3.866891 8.753851 3.554657 12.755206</matrix>
               </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">-17.95795281</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-17.96375089</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-17.95988550</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.6420</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.355937958</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.562275887</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.988028526564646</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.95</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="4.66674"
                        xFract="0.49829361"
                        y3="5.98808"
                        yFract="0.51789804"
                        z3="5.41672"
                        zFract="0.54232145"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.67849"
                        xFract="0.60658251"
                        y3="5.60028"
                        yFract="0.48435793"
                        z3="3.82206"
                        zFract="0.38266425"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.66015"
                        xFract="0.49750941"
                        y3="5.09303"
                        yFract="0.44048681"
                        z3="6.27102"
                        zFract="0.62785387"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.87514"
                        xFract="0.62738208"
                        y3="7.12321"
                        yFract="0.61607335"
                        z3="6.16733"
                        zFract="0.61747244"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.45834"
                        xFract="0.36920514"
                        y3="7.12321"
                        yFract="0.61607335"
                        z3="4.66611"
                        zFract="0.46717045"/>
                  <atom elementType="H"
                        id="a6"
                        x3="3.95834"
                        xFract="0.42260041"
                        y3="7.62321"
                        yFract="0.65931743"
                        z3="5.16611"
                        zFract="0.5172304"/>
                  <atom elementType="H"
                        id="a7"
                        x3="5.16015"
                        xFract="0.55090468"
                        y3="5.59303"
                        yFract="0.48373089"
                        z3="6.77102"
                        zFract="0.67791382"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
               </bondArray>
               <formula concise="H2O4W">
                  <atomArray count="2 4 1" elementType="H O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.83760000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;5;2;4;1/rA:7WO1OO1OH2H2/rB:s1;s1;s1;s1;s1s5;s1s3;/rC:;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
