<?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 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">2022-09-01T00:12:37.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.796516001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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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                        xFract="0.3750"
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                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="4.398258"
                        yFract="0.5000"
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                        xFract="0.8750"
                        y3="4.398258"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.1250"
                        y3="7.33042997"
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                        xFract="0.3750"
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                        zFract="0.0000"/>
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                        zFract="0.10366794"/>
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                        zFract="0.10366794"/>
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                        zFract="0.10366794"/>
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                        y3="2.93217197"
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                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.5000"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.7500"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.0000"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.2500"
                        y3="5.86434403"
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                        id="a23"
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                        xFract="0.5000"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.7500"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        y3="1.4471905"
                        yFract="0.1645186"
                        z3="4.084043"
                        zFract="0.20420215"/>
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                        id="a26"
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                        xFract="0.37565984"
                        y3="1.43108144"
                        yFract="0.1626873"
                        z3="4.0555802"
                        zFract="0.20277901"/>
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                        id="a27"
                        x3="7.37217873"
                        xFract="0.62855954"
                        y3="1.44300459"
                        yFract="0.16404274"
                        z3="4.0825854"
                        zFract="0.20412927"/>
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                        xFract="0.87465903"
                        y3="1.46140232"
                        yFract="0.16613422"
                        z3="4.124308"
                        zFract="0.2062154"/>
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                        y3="4.40625579"
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                        z3="4.1046306"
                        zFract="0.20523153"/>
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                        zFract="0.20470192"/>
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                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
               </bondArray>
               <formula concise="C2H5NO2Ag48">
                  <atomArray count="2 5 1 2 48" elementType="C H N O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5247.700499999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">558.0000</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="5">PAW_PBE Ag 02Apr2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ag H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">107.868 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 5 2 1 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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-22.9645 -20.6668 -18.6347 -12.9872 -10.6588 -9.9580 -7.5635 -6.9076 -5.9233 -5.8554 -5.6344 -5.0590 -4.9548 -4.9519 -4.9048 -4.7798 -4.7748 -4.7672 -4.7533 -4.7408 -4.6727 -4.6688 -4.6630 -4.6405 -4.6376 -4.5916 -4.5818 -4.5763 -4.5647 -4.5613 -4.5534 -4.5356 -4.5349 -4.5280 -4.3564 -4.3494 -4.3299 -4.3264 -4.3076 -4.3071 -4.3054 -4.3035 -4.2880 -4.2840 -4.2828 -4.2748 -4.2666 -4.2542 -4.2354 -4.2324 -4.2129 -4.2099 -4.2067 -4.2056 -4.1632 -4.1603 -4.1580 -4.1548 -4.1328 -4.1204 -4.0809 -4.0726 -4.0658 -4.0625 -3.9647 -3.9506 -3.9227 -3.9184 -3.9172 -3.9161 -3.8989 -3.8868 -3.8788 -3.8752 -3.8694 -3.8577 -3.8517 -3.7929 -3.7812 -3.7701 -3.7685 -3.7679 -3.7652 -3.6086 -3.6081 -3.5971 -3.5958 -3.5868 -3.5796 -3.5782 -3.5695 -3.5683 -3.5374 -3.5298 -3.4922 -3.4906 -3.4885 -3.4785 -3.4586 -3.4570 -3.4526 -3.4522 -3.4489 -3.4400 -3.4073 -3.4062 -3.4039 -3.3999 -3.3910 -3.3819 -3.3537 -3.3516 -3.2926 -3.2807 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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">-181.89979020</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-181.89005887</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-181.89492454</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1956</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2559498E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.728688001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.796516001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.39826"
                        xFract="0.37500017"
                        y3="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        yFract="0.50000023"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="1.46609"
                        xFract="0.12500034"
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="10.2626"
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07336"
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                        id="a14"
                        x3="2.93217"
                        xFract="0.24999983"
                        y3="0.0000"
                        yFract="0.0000"
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                        x3="5.86434"
                        xFract="0.49999966"
                        y3="0.0000"
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                        x3="0.0000"
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                  <bond atomRefs2="a36 a45" order="S"/>
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                  <bond atomRefs2="a41 a42" order="S"/>
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                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
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               <formula concise="C2H5NO2Ag48">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5247.700499999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
