<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-25T12:44:57.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.97306625061534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.973065633740852</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ag"
                        id="a1"
                        x3="3.0014634"
                        xFract="0.336046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.46751343"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="4.4863594"
                        xFract="0.336046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.9824194"
                        xFract="0.836046"
                        y3="1.73722206"
                        yFract="0.336046"
                        z3="1.64994543"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.4673154"
                        xFract="0.836046"
                        y3="4.32202006"
                        yFract="0.836046"
                        z3="1.83237743"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121007"
                        xFract="0.486045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.0215544"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="5.82610607"
                        xFract="0.486045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="7.32216607"
                        xFract="0.986045"
                        y3="2.51265629"
                        yFract="0.486045"
                        z3="4.2039864"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706207"
                        xFract="0.986045"
                        y3="5.09745429"
                        yFract="0.986045"
                        z3="4.3864184"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.19801169"
                        xFract="0.13413025"
                        y3="0.6933992"
                        yFract="0.13413025"
                        z3="6.19234671"
                        zFract="0.24930507"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.68290769"
                        xFract="0.13413025"
                        y3="3.2781972"
                        yFract="0.63413025"
                        z3="6.37477871"
                        zFract="0.24930507"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.17896769"
                        xFract="0.63413025"
                        y3="0.6933992"
                        yFract="0.13413025"
                        z3="6.37477871"
                        zFract="0.24930507"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.66386369"
                        xFract="0.63413025"
                        y3="3.2781972"
                        yFract="0.63413025"
                        z3="6.55721071"
                        zFract="0.24930507"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.53453732"
                        xFract="0.28376862"
                        y3="1.46696912"
                        yFract="0.28376862"
                        z3="8.72344222"
                        zFract="0.34837721"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.01943332"
                        xFract="0.28376862"
                        y3="4.05176712"
                        yFract="0.78376862"
                        z3="8.90587422"
                        zFract="0.34837721"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="5.51549332"
                        xFract="0.78376862"
                        y3="1.46696912"
                        yFract="0.28376862"
                        z3="8.90587422"
                        zFract="0.34837721"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.00038932"
                        xFract="0.78376862"
                        y3="4.05176712"
                        yFract="0.78376862"
                        z3="9.08830622"
                        zFract="0.34837721"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.93784333"
                        xFract="0.44088377"
                        y3="2.27919097"
                        yFract="0.44088377"
                        z3="10.2145959"
                        zFract="0.40468549"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.42273933"
                        xFract="0.44088377"
                        y3="4.86398897"
                        yFract="0.94088377"
                        z3="10.3970279"
                        zFract="0.40468549"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.91879933"
                        xFract="0.94088377"
                        y3="2.27919097"
                        yFract="0.44088377"
                        z3="10.3970279"
                        zFract="0.40468549"/>
                  <atom elementType="O"
                        id="a20"
                        x3="8.40369533"
                        xFract="0.94088377"
                        y3="4.86398897"
                        yFract="0.94088377"
                        z3="10.5794599"
                        zFract="0.40468549"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O4Ag16">
                  <atomArray count="4 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1789.8887999999993</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">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">0.1000</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">200.0000</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">0.20</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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 Ag 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ag O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">107.868 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 4</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2112">-20.8837 -20.4334 -20.4332 -20.4332 -9.1421 -8.5196 -8.5196 -8.5187 -8.4741 -8.4100 -8.3042 -8.3042 -8.3034 -8.2602 -8.2602 -8.2601 -8.2095 -8.2095 -8.2082 -8.1700 -7.9395 -7.9383 -7.9383 -7.9051 -7.9051 -7.9042 -7.5641 -7.5620 -7.4373 -7.4373 -7.4325 -7.3858 -7.3835 -7.3835 -7.2169 -7.2122 -7.2122 -7.1806 -7.1282 -7.1274 -7.0787 -7.0746 -6.9141 -6.9141 -6.9097 -6.8895 -6.8883 -6.8839 -6.8816 -6.8816 -6.8788 -6.3327 -6.3316 -6.3316 -6.3316 -6.3236 -6.3211 -6.3103 -6.2617 -6.2617 -6.2616 -6.1644 -6.1644 -6.1621 -6.0827 -6.0778 -5.8389 -5.8379 -5.8379 -5.7771 -5.7690 -5.7284 -5.7263 -5.7263 -5.6651 -5.6611 -5.6611 -5.6233 -5.6230 -5.6230 -5.5933 -5.5933 -5.5906 -5.4900 -5.4652 -5.4652 -5.4652 -5.1835 -5.1835 -5.1814 -4.4078 -4.4066 -4.4066 -4.3556 -3.7335 -3.7303 -3.7303 -3.5558 -3.5515 -2.5495 -2.1117 -2.1117 -2.0983 -1.4732 -1.4497 -1.4497 -0.9299 -0.9121 -0.9121 0.5820 0.5820 0.6018 1.2048 1.4889 1.4889 1.5004 2.2438 2.3004 2.3004 2.3267 3.8238 4.0077 4.0077 4.0182 4.4873 4.6292 4.6557 4.6557 4.8315 6.0925 6.0925 6.1131 -20.8620 -20.4562 -20.4336 -20.4334 -9.0190 -8.5032 -8.4622 -8.4618 -8.3899 -8.3173 -8.2841 -8.2478 -8.2477 -8.2124 -8.2044 -8.2037 -8.1694 -8.1438 -8.1426 -8.0786 -7.9163 -7.8916 -7.8912 -7.8559 -7.8552 -7.8278 -7.6321 -7.5241 -7.5176 -7.5166 -7.4181 -7.3349 -7.3302 -7.3257 -7.1914 -7.1822 -7.1740 -7.1659 -7.1604 -7.1317 -7.0708 -7.0249 -7.0208 -7.0197 -6.9300 -6.9004 -6.8822 -6.8751 -6.8357 -6.7925 -6.7907 -6.4355 -6.4328 -6.4104 -6.4000 -6.3341 -6.3181 -6.2925 -6.2773 -6.2618 -6.2597 -6.2261 -6.2250 -6.2128 -6.1767 -6.0732 -5.9257 -5.8875 -5.8865 -5.8698 -5.8209 -5.8180 -5.7908 -5.7752 -5.7719 -5.7669 -5.7327 -5.6856 -5.6855 -5.6833 -5.6542 -5.6537 -5.6516 -5.5574 -5.5574 -5.5367 -5.3294 -5.2636 -5.1715 -5.1707 -4.4753 -4.3795 -4.3791 -4.2610 -3.7404 -3.7373 -3.7037 -3.6029 -3.5504 -3.2909 -2.3979 -2.3947 -2.3286 -2.1792 -1.4772 -1.4660 -0.4554 -0.4429 -0.4390 0.7674 0.7858 0.9833 1.3028 1.5330 1.5429 1.8437 2.3824 2.6436 2.6439 2.6723 3.8572 3.8631 3.9439 4.0274 4.5930 4.9003 4.9576 5.1266 5.1479 5.7104 5.7255 5.9999 -20.8009 -20.5203 -20.4340 -20.4339 -8.6861 -8.4511 -8.3196 -8.3186 -8.1929 -8.1927 -8.1180 -8.1052 -8.1048 -8.0846 -8.0480 -8.0467 -8.0368 -7.9825 -7.9814 -7.8548 -7.8238 -7.8040 -7.8035 -7.7433 -7.6831 -7.6829 -7.6720 -7.5658 -7.5644 -7.4271 -7.3697 -7.3486 -7.3448 -7.3434 -7.2501 -7.2330 -7.1479 -7.1301 -7.0980 -7.0961 -7.0482 -7.0427 -6.9990 -6.9313 -6.9190 -6.8833 -6.8744 -6.8623 -6.7604 -6.7594 -6.6971 -6.6391 -6.6370 -6.6350 -6.4775 -6.4691 -6.4583 -6.4574 -6.3978 -6.3576 -6.3406 -6.2648 -6.2647 -6.2612 -6.2504 -6.1505 -6.1481 -6.0650 -6.0621 -6.0596 -6.0263 -5.9674 -5.9658 -5.9499 -5.9148 -5.8900 -5.8861 -5.8842 -5.8378 -5.7783 -5.7569 -5.7392 -5.7392 -5.6844 -5.6741 -5.6074 -5.6062 -5.1594 -5.1594 -5.0845 -4.9470 -4.3936 -4.3583 -4.3578 -4.1227 -3.7367 -3.7343 -3.6456 -3.5491 -3.5066 -3.2151 -2.6752 -2.6750 -1.7434 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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O4Ag16">
                  <atomArray count="4 16" elementType="O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1789.8887999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
