<?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">2023-02-24T18:34:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.415327578</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.604156735476685</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.807541296</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">104.99</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.48631982"
                        xFract="0.09656739"
                        y3="0.13674107"
                        yFract="0.02525996"
                        z3="7.72106009"
                        zFract="0.35405459"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.37542754"
                        xFract="0.54271153"
                        y3="2.10402051"
                        yFract="0.38867237"
                        z3="7.77777213"
                        zFract="0.35665516"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.23600815"
                        xFract="0.0972781"
                        y3="2.8480112"
                        yFract="0.52610859"
                        z3="7.71885731"
                        zFract="0.35395358"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.65650351"
                        xFract="0.54395317"
                        y3="4.81331634"
                        yFract="0.88915629"
                        z3="7.7675795"
                        zFract="0.35618777"/>
                  <atom elementType="Zn"
                        id="a5"
                        x3="-0.26641247"
                        xFract="0.09074748"
                        y3="2.82948823"
                        yFract="0.52268687"
                        z3="2.50804149"
                        zFract="0.11500799"/>
                  <atom elementType="Zn"
                        id="a6"
                        x3="0.99135875"
                        xFract="0.33967039"
                        y3="3.1663651"
                        yFract="0.5849176"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a7"
                        x3="3.69902256"
                        xFract="0.87553855"
                        y3="3.8915759"
                        yFract="0.71888464"
                        z3="0.35829158"
                        zFract="0.01642971"/>
                  <atom elementType="Zn"
                        id="a8"
                        x3="1.3544162"
                        xFract="0.41239627"
                        y3="3.28127487"
                        yFract="0.6061447"
                        z3="7.04387357"
                        zFract="0.32300173"/>
                  <atom elementType="Zn"
                        id="a9"
                        x3="4.42396884"
                        xFract="0.87553855"
                        y3="1.18489969"
                        yFract="0.21888464"
                        z3="0.35829158"
                        zFract="0.01642971"/>
                  <atom elementType="Zn"
                        id="a10"
                        x3="0.42217657"
                        xFract="0.29943292"
                        y3="4.47792381"
                        yFract="0.82719976"
                        z3="4.65740432"
                        zFract="0.21356852"/>
                  <atom elementType="Zn"
                        id="a11"
                        x3="3.78812506"
                        xFract="0.74989519"
                        y3="1.01854375"
                        yFract="0.18815397"
                        z3="4.30248353"
                        zFract="0.19729338"/>
                  <atom elementType="Zn"
                        id="a12"
                        x3="1.14891035"
                        xFract="0.29969201"
                        y3="1.76981226"
                        yFract="0.32693461"
                        z3="4.65577508"
                        zFract="0.21349381"/>
                  <atom elementType="Zn"
                        id="a13"
                        x3="2.44125129"
                        xFract="0.55487932"
                        y3="2.10427743"
                        yFract="0.38871983"
                        z3="2.14974991"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a14"
                        x3="0.45853381"
                        xFract="0.09074748"
                        y3="0.12281202"
                        yFract="0.02268687"
                        z3="2.50804149"
                        zFract="0.11500799"/>
                  <atom elementType="Zn"
                        id="a15"
                        x3="1.71630503"
                        xFract="0.33967039"
                        y3="0.45968889"
                        yFract="0.0849176"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a16"
                        x3="4.3464018"
                        xFract="0.93248144"
                        y3="2.62582226"
                        yFract="0.48506398"
                        z3="6.26990626"
                        zFract="0.28751092"/>
                  <atom elementType="Zn"
                        id="a17"
                        x3="3.61918298"
                        xFract="0.93199031"
                        y3="5.33105321"
                        yFract="0.984797"
                        z3="6.27142995"
                        zFract="0.28758079"/>
                  <atom elementType="Zn"
                        id="a18"
                        x3="3.0600006"
                        xFract="0.74927461"
                        y3="3.72453868"
                        yFract="0.68802812"
                        z3="4.30199897"
                        zFract="0.19727116"/>
                  <atom elementType="Zn"
                        id="a19"
                        x3="1.71630501"
                        xFract="0.55487932"
                        y3="4.81095363"
                        yFract="0.88871983"
                        z3="2.14974991"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a20"
                        x3="2.07530741"
                        xFract="0.41171903"
                        y3="0.57604582"
                        yFract="0.10641203"
                        z3="7.04636573"
                        zFract="0.32311601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="H4Zn16">
                  <atomArray count="4 16" elementType="H Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1046.544</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Zn.4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4/rA:20HH2HHZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;;s5;s6;s2s3s4;s7;s5s8;;s5s8s10s11;s5s6s7s9s11s12;s5s12s13;s6s9s13s14;s11;s16;s10s11s12s13s16s17;s5s6s7s10s13s18;s1s2s8s12;/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">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">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">196.0000</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 H 15Jun2001|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">H Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">4 16</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2080">-11.4171 -10.6951 -10.2531 -10.1829 -10.0648 -9.9986 -9.9382 -9.9262 -9.9057 -9.8767 -9.8363 -9.7851 -9.7789 -9.7685 -9.7628 -9.7217 -9.6903 -9.6723 -9.6369 -9.6352 -9.6088 -9.5971 -9.5629 -9.5189 -9.5178 -9.5089 -9.4742 -9.4675 -9.4415 -9.4397 -9.4064 -9.3500 -9.3493 -9.3377 -9.3141 -9.3096 -9.2776 -9.2605 -9.2441 -9.2394 -9.2337 -9.2329 -9.2076 -9.2036 -9.1713 -9.1533 -9.1516 -9.1492 -9.1326 -9.1227 -9.1191 -9.1159 -9.1142 -9.0736 -9.0532 -9.0331 -9.0305 -9.0105 -8.9903 -8.9840 -8.9455 -8.9279 -8.9174 -8.9140 -8.8976 -8.8903 -8.8824 -8.8486 -8.8321 -8.8292 -8.8150 -8.7983 -8.7838 -8.7731 -8.7720 -8.7450 -8.7436 -8.7127 -8.6667 -8.6604 -8.6290 -8.5279 -8.3063 -6.3599 -6.1387 -5.7290 -5.7138 -5.1053 -5.0853 -5.0754 -4.6023 -3.8856 -3.8528 -3.6005 -3.4006 -3.2196 -2.9813 -2.2941 -1.8629 -1.6727 -1.1718 -0.8456 -0.6310 -0.3693 -0.0766 -0.0396 0.6213 0.8805 1.5568 1.6371 1.9794 2.2883 2.3562 2.6534 2.7424 3.0715 3.1921 3.4904 3.7250 3.9864 4.3002 4.8420 4.9782 5.1584 5.2861 5.5097 5.6082 5.6703 5.8549 6.0110 6.4523 6.7338 6.9232 7.1070 7.2744 7.4115 7.6147 7.7522 7.9039 7.9135 8.0214 8.2685 8.3072 8.3870 8.5541 8.7047 8.7498 8.8842 8.9051 8.9173 8.9238 9.3950 9.7736 9.8508 9.9846 10.0093 10.0700 10.2417 10.2564 10.2713 -11.2164 -10.5837 -10.2303 -10.1878 -10.0642 -9.9958 -9.9404 -9.9327 -9.8813 -9.8792 -9.8482 -9.7818 -9.7811 -9.7459 -9.7400 -9.7030 -9.6747 -9.6601 -9.6247 -9.6116 -9.6089 -9.5862 -9.5837 -9.5334 -9.5167 -9.5040 -9.4707 -9.4665 -9.4452 -9.4095 -9.4057 -9.3646 -9.3611 -9.3510 -9.3209 -9.3181 -9.3096 -9.2871 -9.2495 -9.2458 -9.2359 -9.2157 -9.2133 -9.2017 -9.1836 -9.1691 -9.1659 -9.1550 -9.1369 -9.1264 -9.1235 -9.0968 -9.0828 -9.0789 -9.0472 -9.0423 -9.0101 -8.9958 -8.9869 -8.9595 -8.9496 -8.9314 -8.9216 -8.9191 -8.8977 -8.8865 -8.8587 -8.8441 -8.8396 -8.8301 -8.8176 -8.8165 -8.7994 -8.7800 -8.7719 -8.7543 -8.7347 -8.7323 -8.6597 -8.6539 -8.6119 -8.5149 -8.1223 -7.2964 -6.4831 -6.2056 -5.8158 -5.5513 -5.3967 -4.9163 -4.4956 -4.0927 -3.9032 -3.3382 -3.2354 -2.8483 -2.4359 -2.3758 -1.7259 -1.2153 -0.7729 -0.4345 -0.3150 0.0512 0.2791 0.4319 0.5253 0.9467 0.9695 1.4970 1.9066 2.1648 2.3679 2.4413 2.8874 3.0163 3.2967 3.5211 3.7164 3.9958 4.4278 4.8530 5.0024 5.2036 5.4514 5.4764 5.6009 5.9963 6.2629 6.3004 6.4751 6.6155 6.8000 6.8830 7.4214 7.4811 7.5198 7.6536 7.7210 7.8409 7.8800 7.9765 8.0372 8.1417 8.3288 8.4780 8.5396 8.7965 8.8260 8.8971 8.9142 9.0228 9.1708 9.2375 9.5285 9.5754 9.7965 9.9442 10.0129 10.1081 -10.7422 -10.3991 -10.1860 -10.1562 -10.0652 -9.9592 -9.9335 -9.9067 -9.8810 -9.8726 -9.8436 -9.8146 -9.8023 -9.7559 -9.7439 -9.7053 -9.6885 -9.6644 -9.6338 -9.6205 -9.5969 -9.5778 -9.5293 -9.5239 -9.5072 -9.4799 -9.4561 -9.4511 -9.4126 -9.4088 -9.3965 -9.3940 -9.3740 -9.3676 -9.3595 -9.3076 -9.2975 -9.2899 -9.2679 -9.2479 -9.2464 -9.2254 -9.2070 -9.1967 -9.1914 -9.1621 -9.1545 -9.1495 -9.1324 -9.1218 -9.1203 -9.0876 -9.0601 -9.0493 -9.0455 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0.181974 -0.099403 -0.037071 -0.131164 0.100746 0.027350 -0.088424 -0.015731 -0.040929 -0.019181 0.100087 0.028280 -0.090243 -0.005455 -0.004898 -0.011395 -0.005689 -0.001839 -0.005807 -0.003526 -0.002801 0.004072 -0.030695 0.006291 0.043234 0.046228 0.008873 0.180123 -0.098658 -0.033890 -0.132535 0.003564 -0.007552 -0.006817 0.005338 -0.001473 -0.007768 -0.001428 0.001861 -0.001823 -0.032608 0.008798 0.040943 -0.035117 0.035911 -0.022849</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">1359.984815 1308.721138 1256.949546 1109.283414 1098.853054 1081.153607 1005.646112 980.793486 617.722184 518.175392 425.089429 398.231614</array>
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                     <array dataType="xsd:double" dictRef="cc:coords" size="60">0.486320 0.136741 7.721060 2.375428 2.104021 7.777772 -0.236008 2.848011 7.718857 1.656503 4.813316 7.767579 -0.266412 2.829488 2.508042 0.991359 3.166365 0.000000 3.699023 3.891576 0.358292 1.354416 3.281275 7.043874 4.423969 1.184900 0.358292 0.422177 4.477924 4.657404 3.788125 1.018544 4.302484 1.148910 1.769812 4.655775 2.441251 2.104277 2.149750 0.458534 0.122812 2.508042 1.716305 0.459689 0.000000 4.346402 2.625822 6.269906 3.619183 5.331053 6.271430 3.060001 3.724539 4.301999 1.716305 4.810954 2.149750 2.075307 0.576046 7.046366</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">22.08119923</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">22.07711143</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">22.07983663</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5965</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.8183571E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.415327578</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.604156735476685</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.807541296</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">104.99</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.48632"
                        xFract="0.09656737"
                        y3="0.13674"
                        yFract="0.02525976"
                        z3="7.72106"
                        zFract="0.35405459"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.37543"
                        xFract="0.54271196"
                        y3="2.10402"
                        yFract="0.38867228"
                        z3="7.77777"
                        zFract="0.35665506"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.23601"
                        xFract="0.0972777"
                        y3="2.84801"
                        yFract="0.52610837"
                        z3="7.71886"
                        zFract="0.3539537"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.6565"
                        xFract="0.5439527"
                        y3="4.81332"
                        yFract="0.88915697"
                        z3="7.74758"
                        zFract="0.35527068"/>
                  <atom elementType="Zn"
                        id="a5"
                        x3="-0.26641"
                        xFract="0.09074802"
                        y3="2.82949"
                        yFract="0.5226872"
                        z3="2.50804"
                        zFract="0.11500792"/>
                  <atom elementType="Zn"
                        id="a6"
                        x3="0.99136"
                        xFract="0.33967086"
                        y3="3.16637"
                        yFract="0.58491851"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a7"
                        x3="3.69902"
                        xFract="0.87553828"
                        y3="3.89158"
                        yFract="0.7188854"
                        z3="0.35829"
                        zFract="0.01642964"/>
                  <atom elementType="Zn"
                        id="a8"
                        x3="1.35442"
                        xFract="0.41239673"
                        y3="3.28127"
                        yFract="0.6061438"
                        z3="7.04387"
                        zFract="0.32300157"/>
                  <atom elementType="Zn"
                        id="a9"
                        x3="4.42397"
                        xFract="0.87553878"
                        y3="1.1849"
                        yFract="0.2188847"
                        z3="0.35829"
                        zFract="0.01642964"/>
                  <atom elementType="Zn"
                        id="a10"
                        x3="0.42218"
                        xFract="0.29943337"
                        y3="4.47792"
                        yFract="0.82719906"
                        z3="4.6574"
                        zFract="0.21356832"/>
                  <atom elementType="Zn"
                        id="a11"
                        x3="3.78813"
                        xFract="0.74989592"
                        y3="1.01854"
                        yFract="0.18815328"
                        z3="4.30248"
                        zFract="0.19729322"/>
                  <atom elementType="Zn"
                        id="a12"
                        x3="1.14891"
                        xFract="0.29969183"
                        y3="1.76981"
                        yFract="0.32693419"
                        z3="4.65578"
                        zFract="0.21349404"/>
                  <atom elementType="Zn"
                        id="a13"
                        x3="2.44125"
                        xFract="0.55487921"
                        y3="2.10428"
                        yFract="0.38872031"
                        z3="2.14975"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a14"
                        x3="0.45853"
                        xFract="0.09074668"
                        y3="0.12281"
                        yFract="0.0226865"
                        z3="2.50804"
                        zFract="0.11500792"/>
                  <atom elementType="Zn"
                        id="a15"
                        x3="1.71631"
                        xFract="0.33967136"
                        y3="0.45969"
                        yFract="0.0849178"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a16"
                        x3="4.3464"
                        xFract="0.932481"
                        y3="2.62582"
                        yFract="0.48506356"
                        z3="6.26991"
                        zFract="0.28751109"/>
                  <atom elementType="Zn"
                        id="a17"
                        x3="3.61918"
                        xFract="0.9319896"
                        y3="5.33105"
                        yFract="0.98479641"
                        z3="6.27143"
                        zFract="0.28758079"/>
                  <atom elementType="Zn"
                        id="a18"
                        x3="3.0600"
                        xFract="0.74927456"
                        y3="3.72454"
                        yFract="0.68802836"
                        z3="4.3020"
                        zFract="0.19727121"/>
                  <atom elementType="Zn"
                        id="a19"
                        x3="1.71631"
                        xFract="0.55488006"
                        y3="4.81095"
                        yFract="0.88871916"
                        z3="2.14975"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
                        id="a20"
                        x3="2.07531"
                        xFract="0.41171972"
                        y3="0.57605"
                        yFract="0.1064128"
                        z3="7.04637"
                        zFract="0.32311621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="H4Zn16">
                  <atomArray count="4 16" elementType="H Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1046.544</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Zn.4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4/rA:20HH2HHZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;;s5;s6;s2s3s4;s7;s5s8;;s5s8s10s11;s5s6s7s9s11s12;s5s12s13;s6s9s13s14;s11;s16;s10s11s12s13s16s17;s5s6s7s10s13s18;s1s2s8s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
