<?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 cmlx:templateRef="incar">
            <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 1</array>
            <array dataType="xsd:double" dictRef="cc:mass" size="2">1.00 35.45</array>
            <array dataType="xsd:double" dictRef="cc:valence" size="2">1.00 7.00</array>
         </module>
         <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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-07-31T13:35:40.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.475205659462205</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.60363051114599</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.686864775</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">91.52</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.73137332"
                        xFract="0.26343848"
                        y3="2.06813829"
                        yFract="0.1985217"
                        z3="9.68149535"
                        zFract="0.9994457"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.01624224"
                        xFract="0.38612903"
                        y3="2.06805018"
                        yFract="0.20012663"
                        z3="9.68149535"
                        zFract="0.9994457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="HCl">
                  <atomArray count="1 1" elementType="H Cl"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">35.453</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.475205659462205</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.60363051114599</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.686864775</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">91.52</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.5238078"
                        xFract="0.24361823"
                        y3="2.06809422"
                        yFract="0.19825693"
                        z3="9.68149535"
                        zFract="0.9994457"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.22380777"
                        xFract="0.40594928"
                        y3="2.06809424"
                        yFract="0.2003914"
                        z3="9.68149535"
                        zFract="0.9994457"/>
               </atomArray>
               <bondArray/>
               <formula concise="HCl">
                  <atomArray count="1 1" elementType="H Cl"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">35.453</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <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">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">8.0000</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">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>
            </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 H 15Jun2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 7.000</array>
               </module>
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE H 15Jun2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 7.000</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">-21.0140 -11.5667 -7.8395 -7.8394 -1.0294 0.1556 1.0312 1.0477 1.0946 1.2748 1.2972 1.7113 2.0382 2.1807 2.3745 2.3935 2.5326 2.5800 2.6815 2.7974 2.8174 2.8296 2.8899 3.1262</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="24">1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="24">-21.0140 -11.5667 -7.8395 -7.8394 -1.0294 0.1555 1.0311 1.0477 1.0946 1.2747 1.2971 1.7113 2.0381 2.1807 2.3744 2.3936 2.5326 2.5800 2.6816 2.7973 2.8173 2.8294 2.8899 3.1262</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="24">1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="6"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="21"
                          units="nonsi2:ev.angstrom-1">4.431514 0.000941 0.000000 -4.431514 -0.000941 0.000000 3.920749 -0.001172 0.000000 -3.920749 0.001172 0.000000 -17.388347 0.003519 0.000000 17.388347 -0.003519 0.000000 3.048589 0.000011 0.000000 -3.048589 -0.000011 0.000000 -2.115542 -0.001054 0.000000 2.115542 0.001054 0.000000 0.730976 -0.000685 0.000000 -0.730976 0.000685 0.000000 0.119888 0.002110 0.000000 -0.119888 -0.002110 0.000000 -0.000584 0.001823 0.000000 0.000584 -0.001823 0.000000 -0.001395 0.001816 0.000000 0.001395 -0.001816 0.000000 -0.471745 0.001902 0.000000 0.471745 -0.001902 0.000000 0.432428 0.001783 0.000000 -0.432428 -0.001783 0.000000 0.001223 0.001777 0.000000 -0.001223 -0.001777 0.000000 0.001236 0.001781 0.000000 -0.001236 -0.001781 0.000000 0.001220 0.001799 -0.000807 -0.001220 -0.001799 0.000807 0.001112 0.001731 -0.000535 -0.001112 -0.001731 0.000535 0.431684 -0.000406 0.000000 -0.431684 0.000406 0.000000 -0.477633 0.001678 0.000000 0.477633 -0.001678 0.000000 0.000971 0.000704 0.000000 -0.000971 -0.000704 0.000000 0.000830 0.002086 0.000000 -0.000830 -0.002086 0.000000 0.001834 0.002563 -0.000102 -0.001834 -0.002563 0.000102 0.001530 0.001121 0.001309 -0.001530 -0.001121 -0.001309</matrix>
               </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="2">1 2</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="2">0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="2">-0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="2">0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="2">0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="6">f f f f/i f/i f/i</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">2903.148100 53.949752 41.290317 0.749466 21.649737 48.621020</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="36">-0.986111 0.000087 0.000059 0.166086 -0.000003 0.000028 0.026295 0.322694 -0.868873 0.156320 0.059110 -0.335121 0.088838 0.663817 0.421043 0.526994 0.270908 -0.151869 0.095635 -0.134954 0.000362 0.567876 -0.806323 -0.000717 -0.064261 0.074070 0.258864 -0.381538 -0.287871 -0.833626 -0.075667 0.656899 -0.027768 -0.449669 -0.435991 0.411942</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="6">2.731373 2.068138 9.681495 4.016242 2.068050 9.681495</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-6.09773384</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-6.09773384</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-6.09773384</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.6051</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2634304E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.475205659462205</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.60363051114599</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.686864775</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">91.52</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.73137"
                        xFract="0.26343816"
                        y3="2.06814"
                        yFract="0.19852186"
                        z3="9.6815"
                        zFract="0.99944618"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.01624"
                        xFract="0.38612882"
                        y3="2.06805"
                        yFract="0.20012661"
                        z3="9.6665"
                        zFract="0.99789769"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="HCl">
                  <atomArray count="1 1" elementType="H Cl"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">35.453</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
