<?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">
         <dummy/>
         <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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-23T17:40:11.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.516792341822345</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.516792384000333</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="-1.2634931"
                        xFract="0.337104"
                        y3="-0.7312996"
                        yFract="0.337104"
                        z3="14.75509433"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-1.8866116"
                        xFract="0.337104"
                        y3="-1.8159791"
                        yFract="0.837104"
                        z3="24.93693533"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-2.5144151"
                        xFract="0.837104"
                        y3="-0.7312996"
                        yFract="0.337104"
                        z3="24.93693533"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-3.1375336"
                        xFract="0.837104"
                        y3="-1.8159791"
                        yFract="0.837104"
                        z3="35.11877633"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.8257015"
                        xFract="0.487103"
                        y3="-1.05670128"
                        yFract="0.487103"
                        z3="22.9158374"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-2.4488225"
                        xFract="0.487104"
                        y3="-2.14138078"
                        yFract="0.987103"
                        z3="33.09769877"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.076626"
                        xFract="0.987104"
                        y3="-1.05670128"
                        yFract="0.487103"
                        z3="33.09769877"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-3.699742"
                        xFract="0.987103"
                        y3="-2.14138078"
                        yFract="0.987103"
                        z3="43.2795194"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.53204488"
                        xFract="0.14637629"
                        y3="-0.28867222"
                        yFract="0.13306798"
                        z3="10.80711166"
                        zFract="0.24938584"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-1.15516338"
                        xFract="0.14637629"
                        y3="-1.37335172"
                        yFract="0.63306798"
                        z3="20.98895266"
                        zFract="0.24938584"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-1.78296688"
                        xFract="0.64637629"
                        y3="-0.28867222"
                        yFract="0.13306798"
                        z3="20.98895266"
                        zFract="0.24938584"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="-2.40608538"
                        xFract="0.64637629"
                        y3="-1.37335172"
                        yFract="0.63306798"
                        z3="31.17079366"
                        zFract="0.24938584"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="-1.08974187"
                        xFract="0.29287995"
                        y3="-0.62144306"
                        yFract="0.28646391"
                        z3="18.97820411"
                        zFract="0.34998795"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="-1.71286037"
                        xFract="0.29287995"
                        y3="-1.70612256"
                        yFract="0.78646391"
                        z3="29.16004511"
                        zFract="0.34998795"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-2.34066387"
                        xFract="0.79287995"
                        y3="-0.62144306"
                        yFract="0.28646391"
                        z3="29.16004511"
                        zFract="0.34998795"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="-2.96378237"
                        xFract="0.79287995"
                        y3="-1.70612256"
                        yFract="0.78646391"
                        z3="39.34188611"
                        zFract="0.34998795"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-0.78964483"
                        xFract="0.31117932"
                        y3="-0.01936162"
                        yFract="0.00892504"
                        z3="15.22992199"
                        zFract="0.42459945"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-1.41276333"
                        xFract="0.31117932"
                        y3="-1.10404112"
                        yFract="0.50892504"
                        z3="25.41176299"
                        zFract="0.42459945"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-2.04056683"
                        xFract="0.81117932"
                        y3="-0.01936162"
                        yFract="0.00892504"
                        z3="25.41176299"
                        zFract="0.42459945"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.66368533"
                        xFract="0.81117932"
                        y3="-1.10404112"
                        yFract="0.50892504"
                        z3="35.59360399"
                        zFract="0.42459945"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.39180971"
                        xFract="0.10341072"
                        y3="-0.23167728"
                        yFract="0.10679527"
                        z3="13.39927091"
                        zFract="0.44445072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01492821"
                        xFract="0.10341072"
                        y3="-1.31635678"
                        yFract="0.60679527"
                        z3="23.58111191"
                        zFract="0.44445072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.64273171"
                        xFract="0.60341072"
                        y3="-0.23167728"
                        yFract="0.10679527"
                        z3="23.58111191"
                        zFract="0.44445072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26585021"
                        xFract="0.60341072"
                        y3="-1.31635678"
                        yFract="0.60679527"
                        z3="33.76295291"
                        zFract="0.44445072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="H4Ni16O4">
                  <atomArray count="4 16 4" elementType="H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1003.0920000000001</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: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">188.3760</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:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ni O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">58.690 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 4 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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3200">-28.1806 -26.3029 -26.3028 -25.9821 -16.3490 -15.2685 -14.8843 -14.8835 -14.4506 -13.0869 -12.2998 -12.2991 -12.1107 -11.7246 -11.2916 -11.2910 -11.2465 -11.2296 -11.2289 -11.1423 -11.1006 -10.9877 -10.9874 -10.8135 -10.7599 -10.7584 -10.6729 -10.6483 -10.6481 -10.4613 -10.2912 -10.1524 -10.1516 -10.0236 -10.0234 -9.8558 -9.6488 -9.5945 -9.5675 -9.4865 -9.3842 -9.3825 -9.3661 -9.3506 -9.3155 -9.2525 -9.2448 -9.2072 -9.1749 -9.1735 -9.0882 -9.0671 -9.0416 -9.0372 -8.9614 -8.9543 -8.9335 -8.8646 -8.8336 -8.7722 -8.7718 -8.6994 -8.6986 -8.3661 -8.2921 -8.2902 -8.2847 -8.2349 -8.1599 -8.1311 -8.0535 -8.0534 -7.9128 -7.8678 -7.8646 -7.8581 -7.8577 -7.7994 -7.7756 -7.7737 -7.7125 -7.6083 -7.6082 -7.5941 -7.5820 -7.5743 -7.5401 -7.5333 -7.5324 -7.5066 -7.5055 -7.4701 -7.4638 -7.4637 -7.3870 -7.3676 -7.3675 -7.3648 -7.1231 -6.8498 -6.0354 -5.8905 -5.8869 -4.9219 -4.7396 -4.7321 -4.2553 -4.1991 -4.1908 -4.0805 -4.0255 -3.4153 -2.7997 -2.7940 -2.2084 -0.8589 -0.8295 -0.8175 -0.8081 -0.1537 -0.1113 -0.0996 -0.0749 1.2382 1.2476 1.5932 2.3279 2.3569 -28.0963 -26.3087 -26.3085 -26.1298 -16.0876 -15.1153 -14.7469 -14.7462 -14.3211 -12.9630 -12.3207 -12.3201 -12.1467 -11.6036 -11.3361 -11.2694 -11.2689 -11.1666 -11.1658 -11.1446 -11.1006 -10.9436 -10.9435 -10.7640 -10.6964 -10.6947 -10.6603 -10.5819 -10.5817 -10.4292 -10.2676 -10.2029 -10.2024 -10.0753 -10.0735 -9.8790 -9.8632 -9.6684 -9.6253 -9.4429 -9.4414 -9.4277 -9.3781 -9.3296 -9.3025 -9.2678 -9.2423 -9.2354 -9.2182 -9.1166 -9.1121 -9.0677 -9.0626 -9.0177 -9.0092 -8.9602 -8.9415 -8.9050 -8.8764 -8.8757 -8.8691 -8.7551 -8.7540 -8.4728 -8.3898 -8.3880 -8.3047 -8.2848 -8.1647 -8.1246 -8.1172 -8.1168 -8.0311 -8.0068 -7.9364 -7.9364 -7.9051 -7.8840 -7.8453 -7.8452 -7.7183 -7.6657 -7.6656 -7.6545 -7.6462 -7.6449 -7.6447 -7.6146 -7.5945 -7.5944 -7.5929 -7.5328 -7.4946 -7.4937 -7.4616 -7.4614 -7.4479 -7.3644 -6.8856 -6.8818 -6.5381 -6.1206 -5.8438 -5.8418 -4.9075 -4.9014 -4.4710 -3.8562 -3.6854 -3.6795 -3.2496 -2.7412 -2.4529 -2.4466 -2.0458 -0.7155 -0.7077 -0.6967 -0.5152 -0.0022 0.1333 0.1453 0.1578 1.2929 1.2987 1.3172 1.8373 2.3227 -28.1047 -26.4200 -26.2932 -26.0052 -16.2157 -15.1107 -14.8552 -14.6910 -14.3173 -12.9704 -12.2926 -12.2629 -12.0555 -11.6083 -11.3730 -11.2485 -11.2167 -11.1957 -11.1599 -11.0846 -11.0819 -10.9976 -10.9452 -10.7727 -10.7208 -10.6986 -10.6441 -10.6303 -10.5941 -10.5568 -10.2445 -10.2086 -10.1840 -10.0613 -10.0174 -9.9470 -9.7333 -9.6424 -9.5484 -9.5191 -9.4637 -9.3874 -9.3827 -9.3462 -9.3069 -9.2284 -9.2206 -9.2180 -9.1929 -9.1216 -9.1008 -9.0984 -9.0578 -9.0323 -9.0066 -8.9760 -8.8963 -8.8894 -8.8844 -8.8633 -8.8142 -8.7184 -8.7096 -8.5422 -8.4372 -8.3843 -8.2927 -8.2495 -8.1948 -8.1205 -8.0902 -8.0832 -8.0711 -8.0065 -7.9322 -7.9256 -7.9058 -7.8763 -7.8420 -7.8056 -7.7602 -7.6924 -7.6813 -7.6676 -7.6457 -7.6323 -7.6175 -7.6128 -7.5989 -7.5928 -7.5821 -7.5339 -7.5273 -7.4998 -7.4832 -7.4538 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               </module>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           xFract="0.33710467"
                           y3="1.4626"
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                           z3="1.23219"
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                           yFract="0.83710442"
                           z3="1.3853"
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                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
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                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
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                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
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                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
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                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
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                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
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                           x3="1.06409"
                           xFract="0.14637685"
                           y3="0.57734"
                           yFract="0.13306696"
                           z3="5.20217"
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                           x3="2.31033"
                           xFract="0.14637733"
                           y3="2.7467"
                           yFract="0.63306719"
                           z3="5.35528"
                           zFract="0.24938589"/>
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                           id="a11"
                           x3="3.56593"
                           xFract="0.64637605"
                           y3="0.57734"
                           yFract="0.13306696"
                           z3="5.35528"
                           zFract="0.24938592"/>
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                           x3="4.81217"
                           xFract="0.64637653"
                           y3="2.7467"
                           yFract="0.63306719"
                           z3="5.50839"
                           zFract="0.24938591"/>
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                           id="a13"
                           x3="2.17948"
                           xFract="0.29287876"
                           y3="1.24289"
                           yFract="0.2864648"
                           z3="7.35804"
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                           id="a14"
                           x3="3.42572"
                           xFract="0.29287924"
                           y3="3.41225"
                           yFract="0.78646503"
                           z3="7.51115"
                           zFract="0.34998811"/>
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                           id="a15"
                           x3="4.68133"
                           xFract="0.79287996"
                           y3="1.24289"
                           yFract="0.2864648"
                           z3="7.51115"
                           zFract="0.3499881"/>
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                           id="a16"
                           x3="5.92756"
                           xFract="0.79287844"
                           y3="3.41225"
                           yFract="0.78646503"
                           z3="7.66426"
                           zFract="0.34998812"/>
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                           id="a17"
                           x3="1.57929"
                           xFract="0.31117976"
                           y3="0.03872"
                           yFract="0.0089243"
                           z3="8.80944"
                           zFract="0.42459941"/>
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                           id="a18"
                           x3="2.82553"
                           xFract="0.31118024"
                           y3="2.20808"
                           yFract="0.50892453"
                           z3="8.96255"
                           zFract="0.4245994"/>
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                           id="a19"
                           x3="4.08113"
                           xFract="0.81117896"
                           y3="0.03872"
                           yFract="0.0089243"
                           z3="8.96255"
                           zFract="0.42459942"/>
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                           id="a20"
                           x3="5.32737"
                           xFract="0.81117944"
                           y3="2.20808"
                           yFract="0.50892453"
                           z3="9.11566"
                           zFract="0.42459941"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.78362"
                           xFract="0.10341136"
                           y3="0.46335"
                           yFract="0.10679422"
                           z3="9.18307"
                           zFract="0.44445062"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02986"
                           xFract="0.10341185"
                           y3="2.63271"
                           yFract="0.60679445"
                           z3="9.33618"
                           zFract="0.44445061"/>
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                           id="a23"
                           x3="3.28546"
                           xFract="0.60341056"
                           y3="0.46335"
                           yFract="0.10679422"
                           z3="9.33618"
                           zFract="0.44445063"/>
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                           id="a24"
                           x3="4.5317"
                           xFract="0.60341105"
                           y3="2.63271"
                           yFract="0.60679445"
                           z3="9.48929"
                           zFract="0.44445062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
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                     <atom elementType="Ni"
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                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
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                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
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                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
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                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06413"
                           xFract="0.14638484"
                           y3="0.57734"
                           yFract="0.13306696"
                           z3="5.20235"
                           zFract="0.24939456"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31037"
                           xFract="0.14638533"
                           y3="2.7467"
                           yFract="0.63306719"
                           z3="5.35546"
                           zFract="0.24939455"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56598"
                           xFract="0.64638604"
                           y3="0.57734"
                           yFract="0.13306696"
                           z3="5.35546"
                           zFract="0.24939454"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81222"
                           xFract="0.64638652"
                           y3="2.7467"
                           yFract="0.63306719"
                           z3="5.50857"
                           zFract="0.24939453"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17946"
                           xFract="0.29286672"
                           y3="1.24296"
                           yFract="0.28648094"
                           z3="7.35695"
                           zFract="0.34993493"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42569"
                           xFract="0.29286521"
                           y3="3.41232"
                           yFract="0.78648117"
                           z3="7.51006"
                           zFract="0.34993495"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6813"
                           xFract="0.79286592"
                           y3="1.24296"
                           yFract="0.28648094"
                           z3="7.51006"
                           zFract="0.34993494"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92754"
                           xFract="0.79286641"
                           y3="3.41232"
                           yFract="0.78648117"
                           z3="7.66317"
                           zFract="0.34993493"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.57917"
                           xFract="0.31116496"
                           y3="0.03864"
                           yFract="0.00890586"
                           z3="8.8121"
                           zFract="0.42472955"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82541"
                           xFract="0.31116659"
                           y3="2.20799"
                           yFract="0.50890378"
                           z3="8.96521"
                           zFract="0.42472956"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08102"
                           xFract="0.81116616"
                           y3="0.03864"
                           yFract="0.00890586"
                           z3="8.96521"
                           zFract="0.42472954"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32725"
                           xFract="0.81116579"
                           y3="2.20799"
                           yFract="0.50890378"
                           z3="9.11832"
                           zFract="0.42472957"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7837"
                           xFract="0.10341472"
                           y3="0.46346"
                           yFract="0.10681957"
                           z3="9.18148"
                           zFract="0.44437269"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02994"
                           xFract="0.1034152"
                           y3="2.63282"
                           yFract="0.6068198"
                           z3="9.33459"
                           zFract="0.44437268"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.28554"
                           xFract="0.60341392"
                           y3="0.46346"
                           yFract="0.10681957"
                           z3="9.33459"
                           zFract="0.4443727"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.53178"
                           xFract="0.60341441"
                           y3="2.63282"
                           yFract="0.6068198"
                           z3="9.4877"
                           zFract="0.44437269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06427"
                           xFract="0.14641512"
                           y3="0.57732"
                           yFract="0.13306235"
                           z3="5.2029"
                           zFract="0.24942098"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31051"
                           xFract="0.14641675"
                           y3="2.74667"
                           yFract="0.63306027"
                           z3="5.35601"
                           zFract="0.24942099"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56611"
                           xFract="0.64641432"
                           y3="0.57732"
                           yFract="0.13306235"
                           z3="5.35601"
                           zFract="0.24942099"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81235"
                           xFract="0.64641595"
                           y3="2.74667"
                           yFract="0.63306027"
                           z3="5.50912"
                           zFract="0.249421"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17937"
                           xFract="0.29282233"
                           y3="1.24319"
                           yFract="0.28653395"
                           z3="7.35371"
                           zFract="0.34977688"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42561"
                           xFract="0.29282396"
                           y3="3.41254"
                           yFract="0.78653187"
                           z3="7.50682"
                           zFract="0.34977689"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68122"
                           xFract="0.79282353"
                           y3="1.24319"
                           yFract="0.28653395"
                           z3="7.50682"
                           zFract="0.34977686"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92746"
                           xFract="0.79282516"
                           y3="3.41254"
                           yFract="0.78653187"
                           z3="7.65993"
                           zFract="0.34977687"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.57882"
                           xFract="0.31112601"
                           y3="0.03837"
                           yFract="0.00884363"
                           z3="8.82008"
                           zFract="0.42512001"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82505"
                           xFract="0.3111245"
                           y3="2.20773"
                           yFract="0.50884386"
                           z3="8.97319"
                           zFract="0.42512003"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08066"
                           xFract="0.81112521"
                           y3="0.03837"
                           yFract="0.00884363"
                           z3="8.97319"
                           zFract="0.42512003"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.3269"
                           xFract="0.8111257"
                           y3="2.20773"
                           yFract="0.50884386"
                           z3="9.1263"
                           zFract="0.42512002"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.78394"
                           xFract="0.10342709"
                           y3="0.46377"
                           yFract="0.10689102"
                           z3="9.17668"
                           zFract="0.44413748"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.03018"
                           xFract="0.10342758"
                           y3="2.63313"
                           yFract="0.60689125"
                           z3="9.32979"
                           zFract="0.44413747"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.28578"
                           xFract="0.60342629"
                           y3="0.46377"
                           yFract="0.10689102"
                           z3="9.32979"
                           zFract="0.4441375"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.53202"
                           xFract="0.60342678"
                           y3="2.63313"
                           yFract="0.60689125"
                           z3="9.4829"
                           zFract="0.44413749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
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                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06433"
                           xFract="0.14642711"
                           y3="0.57732"
                           yFract="0.13306235"
                           z3="5.20303"
                           zFract="0.24942714"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31057"
                           xFract="0.14642759"
                           y3="2.74668"
                           yFract="0.63306258"
                           z3="5.35614"
                           zFract="0.24942713"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56617"
                           xFract="0.64642631"
                           y3="0.57732"
                           yFract="0.13306235"
                           z3="5.35614"
                           zFract="0.24942715"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81241"
                           xFract="0.64642679"
                           y3="2.74668"
                           yFract="0.63306258"
                           z3="5.50925"
                           zFract="0.24942714"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17936"
                           xFract="0.29281689"
                           y3="1.24322"
                           yFract="0.28654086"
                           z3="7.35312"
                           zFract="0.3497481"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4256"
                           xFract="0.29281737"
                           y3="3.41258"
                           yFract="0.78654109"
                           z3="7.50623"
                           zFract="0.34974809"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6812"
                           xFract="0.79281609"
                           y3="1.24322"
                           yFract="0.28654086"
                           z3="7.50623"
                           zFract="0.34974811"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92744"
                           xFract="0.79281657"
                           y3="3.41258"
                           yFract="0.78654109"
                           z3="7.65934"
                           zFract="0.3497481"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.57998"
                           xFract="0.31145198"
                           y3="0.03755"
                           yFract="0.00865463"
                           z3="8.82202"
                           zFract="0.42521253"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82622"
                           xFract="0.31145247"
                           y3="2.20691"
                           yFract="0.50865486"
                           z3="8.97513"
                           zFract="0.42521252"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08183"
                           xFract="0.81145318"
                           y3="0.03755"
                           yFract="0.00865463"
                           z3="8.97513"
                           zFract="0.42521251"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32807"
                           xFract="0.81145367"
                           y3="2.20691"
                           yFract="0.50865486"
                           z3="9.12824"
                           zFract="0.4252125"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7827"
                           xFract="0.10308054"
                           y3="0.46463"
                           yFract="0.10708924"
                           z3="9.17541"
                           zFract="0.4440778"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02894"
                           xFract="0.10308102"
                           y3="2.63399"
                           yFract="0.60708947"
                           z3="9.32852"
                           zFract="0.44407779"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.28455"
                           xFract="0.60308174"
                           y3="0.46463"
                           yFract="0.10708924"
                           z3="9.32852"
                           zFract="0.44407778"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.53079"
                           xFract="0.60308222"
                           y3="2.63399"
                           yFract="0.60708947"
                           z3="9.48163"
                           zFract="0.44407777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06451"
                           xFract="0.14645964"
                           y3="0.57735"
                           yFract="0.13306926"
                           z3="5.20342"
                           zFract="0.24944556"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31075"
                           xFract="0.14646012"
                           y3="2.74671"
                           yFract="0.63306949"
                           z3="5.35653"
                           zFract="0.24944555"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56635"
                           xFract="0.64645884"
                           y3="0.57735"
                           yFract="0.13306926"
                           z3="5.35653"
                           zFract="0.24944557"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81259"
                           xFract="0.64645932"
                           y3="2.74671"
                           yFract="0.63306949"
                           z3="5.50964"
                           zFract="0.24944556"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17932"
                           xFract="0.29279626"
                           y3="1.24333"
                           yFract="0.28656622"
                           z3="7.35136"
                           zFract="0.34966225"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42555"
                           xFract="0.29279475"
                           y3="3.41269"
                           yFract="0.78656645"
                           z3="7.50447"
                           zFract="0.34966227"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68116"
                           xFract="0.79279547"
                           y3="1.24333"
                           yFract="0.28656622"
                           z3="7.50447"
                           zFract="0.34966226"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9274"
                           xFract="0.79279595"
                           y3="3.41269"
                           yFract="0.78656645"
                           z3="7.65758"
                           zFract="0.34966225"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58349"
                           xFract="0.31243705"
                           y3="0.03508"
                           yFract="0.00808534"
                           z3="8.82782"
                           zFract="0.42548902"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82972"
                           xFract="0.31243553"
                           y3="2.20444"
                           yFract="0.50808557"
                           z3="8.98093"
                           zFract="0.42548903"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08533"
                           xFract="0.81243625"
                           y3="0.03508"
                           yFract="0.00808534"
                           z3="8.98093"
                           zFract="0.42548903"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33157"
                           xFract="0.81243673"
                           y3="2.20444"
                           yFract="0.50808557"
                           z3="9.13404"
                           zFract="0.42548902"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7790"
                           xFract="0.10204602"
                           y3="0.4672"
                           yFract="0.10768158"
                           z3="9.17159"
                           zFract="0.44389821"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02523"
                           xFract="0.10204451"
                           y3="2.63656"
                           yFract="0.60768181"
                           z3="9.3247"
                           zFract="0.44389823"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.28084"
                           xFract="0.60204522"
                           y3="0.4672"
                           yFract="0.10768158"
                           z3="9.3247"
                           zFract="0.44389822"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52708"
                           xFract="0.60204571"
                           y3="2.63656"
                           yFract="0.60768181"
                           z3="9.47781"
                           zFract="0.44389821"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06453"
                           xFract="0.14646363"
                           y3="0.57735"
                           yFract="0.13306926"
                           z3="5.20346"
                           zFract="0.24944745"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31076"
                           xFract="0.14646212"
                           y3="2.74671"
                           yFract="0.63306949"
                           z3="5.35657"
                           zFract="0.24944747"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56637"
                           xFract="0.64646283"
                           y3="0.57735"
                           yFract="0.13306926"
                           z3="5.35657"
                           zFract="0.24944746"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81261"
                           xFract="0.64646332"
                           y3="2.74671"
                           yFract="0.63306949"
                           z3="5.50968"
                           zFract="0.24944745"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17931"
                           xFract="0.29279312"
                           y3="1.24334"
                           yFract="0.28656852"
                           z3="7.35119"
                           zFract="0.34965398"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42555"
                           xFract="0.2927936"
                           y3="3.4127"
                           yFract="0.78656875"
                           z3="7.5043"
                           zFract="0.34965396"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68116"
                           xFract="0.79279432"
                           y3="1.24334"
                           yFract="0.28656852"
                           z3="7.5043"
                           zFract="0.34965396"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92739"
                           xFract="0.7927928"
                           y3="3.4127"
                           yFract="0.78656875"
                           z3="7.65741"
                           zFract="0.34965398"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58381"
                           xFract="0.31252626"
                           y3="0.03486"
                           yFract="0.00803463"
                           z3="8.82836"
                           zFract="0.42551476"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.83005"
                           xFract="0.31252674"
                           y3="2.20422"
                           yFract="0.50803486"
                           z3="8.98147"
                           zFract="0.42551475"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08565"
                           xFract="0.81252546"
                           y3="0.03486"
                           yFract="0.00803463"
                           z3="8.98147"
                           zFract="0.42551477"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33189"
                           xFract="0.81252594"
                           y3="2.20422"
                           yFract="0.50803486"
                           z3="9.13458"
                           zFract="0.42551476"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77865"
                           xFract="0.10194967"
                           y3="0.46743"
                           yFract="0.10773459"
                           z3="9.17123"
                           zFract="0.44388131"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02489"
                           xFract="0.10195015"
                           y3="2.63679"
                           yFract="0.60773482"
                           z3="9.32434"
                           zFract="0.4438813"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.2805"
                           xFract="0.60195087"
                           y3="0.46743"
                           yFract="0.10773459"
                           z3="9.32434"
                           zFract="0.44388129"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52674"
                           xFract="0.60195135"
                           y3="2.63679"
                           yFract="0.60773482"
                           z3="9.47745"
                           zFract="0.44388128"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.0646"
                           xFract="0.14647073"
                           y3="0.57741"
                           yFract="0.13308309"
                           z3="5.20337"
                           zFract="0.24944275"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31083"
                           xFract="0.14646922"
                           y3="2.74677"
                           yFract="0.63308332"
                           z3="5.35648"
                           zFract="0.24944277"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56644"
                           xFract="0.64646994"
                           y3="0.57741"
                           yFract="0.13308309"
                           z3="5.35648"
                           zFract="0.24944276"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81268"
                           xFract="0.64647042"
                           y3="2.74677"
                           yFract="0.63308332"
                           z3="5.50959"
                           zFract="0.24944275"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17939"
                           xFract="0.29282174"
                           y3="1.24323"
                           yFract="0.28654317"
                           z3="7.35221"
                           zFract="0.34970364"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42563"
                           xFract="0.29282222"
                           y3="3.41259"
                           yFract="0.7865434"
                           z3="7.50532"
                           zFract="0.34970363"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68124"
                           xFract="0.79282293"
                           y3="1.24323"
                           yFract="0.28654317"
                           z3="7.50532"
                           zFract="0.34970362"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92747"
                           xFract="0.79282142"
                           y3="3.41259"
                           yFract="0.7865434"
                           z3="7.65843"
                           zFract="0.34970364"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58387"
                           xFract="0.3125681"
                           y3="0.0346"
                           yFract="0.00797471"
                           z3="8.8286"
                           zFract="0.42552673"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8301"
                           xFract="0.31256659"
                           y3="2.20396"
                           yFract="0.50797494"
                           z3="8.98171"
                           zFract="0.42552675"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08571"
                           xFract="0.8125673"
                           y3="0.0346"
                           yFract="0.00797471"
                           z3="8.98171"
                           zFract="0.42552674"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33195"
                           xFract="0.81256779"
                           y3="2.20396"
                           yFract="0.50797494"
                           z3="9.13482"
                           zFract="0.42552673"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77841"
                           xFract="0.10186611"
                           y3="0.46774"
                           yFract="0.10780604"
                           z3="9.17025"
                           zFract="0.44383372"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02465"
                           xFract="0.1018666"
                           y3="2.6371"
                           yFract="0.60780627"
                           z3="9.32336"
                           zFract="0.44383371"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.28025"
                           xFract="0.60186531"
                           y3="0.46774"
                           yFract="0.10780604"
                           z3="9.32336"
                           zFract="0.44383374"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52649"
                           xFract="0.6018658"
                           y3="2.6371"
                           yFract="0.60780627"
                           z3="9.47647"
                           zFract="0.44383373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06481"
                           xFract="0.14649433"
                           y3="0.57757"
                           yFract="0.13311997"
                           z3="5.20311"
                           zFract="0.24942918"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31104"
                           xFract="0.14649282"
                           y3="2.74693"
                           yFract="0.6331202"
                           z3="5.35622"
                           zFract="0.24942919"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56665"
                           xFract="0.64649353"
                           y3="0.57757"
                           yFract="0.13311997"
                           z3="5.35622"
                           zFract="0.24942919"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81289"
                           xFract="0.64649402"
                           y3="2.74693"
                           yFract="0.6331202"
                           z3="5.50933"
                           zFract="0.24942918"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17963"
                           xFract="0.29290874"
                           y3="1.24289"
                           yFract="0.2864648"
                           z3="7.35525"
                           zFract="0.34985168"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42587"
                           xFract="0.29290922"
                           y3="3.41225"
                           yFract="0.78646503"
                           z3="7.50836"
                           zFract="0.34985167"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68148"
                           xFract="0.79290993"
                           y3="1.24289"
                           yFract="0.2864648"
                           z3="7.50836"
                           zFract="0.34985167"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92771"
                           xFract="0.79290842"
                           y3="3.41225"
                           yFract="0.78646503"
                           z3="7.66147"
                           zFract="0.34985169"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58403"
                           xFract="0.31268963"
                           y3="0.03382"
                           yFract="0.00779493"
                           z3="8.82931"
                           zFract="0.4255622"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.83027"
                           xFract="0.31269011"
                           y3="2.20318"
                           yFract="0.50779516"
                           z3="8.98242"
                           zFract="0.42556219"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08588"
                           xFract="0.81269083"
                           y3="0.03382"
                           yFract="0.00779493"
                           z3="8.98242"
                           zFract="0.42556219"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33211"
                           xFract="0.81268931"
                           y3="2.20318"
                           yFract="0.50779516"
                           z3="9.13553"
                           zFract="0.42556221"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77768"
                           xFract="0.1016123"
                           y3="0.46868"
                           yFract="0.10802269"
                           z3="9.16731"
                           zFract="0.44369098"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02392"
                           xFract="0.10161393"
                           y3="2.63803"
                           yFract="0.60802062"
                           z3="9.32042"
                           zFract="0.44369099"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27952"
                           xFract="0.6016115"
                           y3="0.46868"
                           yFract="0.10802269"
                           z3="9.32042"
                           zFract="0.44369099"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52576"
                           xFract="0.60161313"
                           y3="2.63803"
                           yFract="0.60802062"
                           z3="9.47353"
                           zFract="0.443691"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06523"
                           xFract="0.14653924"
                           y3="0.57791"
                           yFract="0.13319833"
                           z3="5.20258"
                           zFract="0.2494015"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31146"
                           xFract="0.14653772"
                           y3="2.74727"
                           yFract="0.63319856"
                           z3="5.35569"
                           zFract="0.24940152"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56707"
                           xFract="0.64653844"
                           y3="0.57791"
                           yFract="0.13319833"
                           z3="5.35569"
                           zFract="0.24940151"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81331"
                           xFract="0.64653892"
                           y3="2.74727"
                           yFract="0.63319856"
                           z3="5.5088"
                           zFract="0.2494015"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18011"
                           xFract="0.29308274"
                           y3="1.24221"
                           yFract="0.28630808"
                           z3="7.36135"
                           zFract="0.35014874"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42635"
                           xFract="0.29308322"
                           y3="3.41157"
                           yFract="0.78630831"
                           z3="7.51446"
                           zFract="0.35014873"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68196"
                           xFract="0.79308393"
                           y3="1.24221"
                           yFract="0.28630808"
                           z3="7.51446"
                           zFract="0.35014873"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92819"
                           xFract="0.79308242"
                           y3="3.41157"
                           yFract="0.78630831"
                           z3="7.66757"
                           zFract="0.35014875"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58437"
                           xFract="0.31293668"
                           y3="0.03226"
                           yFract="0.00743538"
                           z3="8.83073"
                           zFract="0.42563309"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.83061"
                           xFract="0.31293717"
                           y3="2.20162"
                           yFract="0.50743561"
                           z3="8.98384"
                           zFract="0.42563308"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08621"
                           xFract="0.81293588"
                           y3="0.03226"
                           yFract="0.00743538"
                           z3="8.98384"
                           zFract="0.42563311"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33245"
                           xFract="0.81293637"
                           y3="2.20162"
                           yFract="0.50743561"
                           z3="9.13695"
                           zFract="0.4256331"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77622"
                           xFract="0.10110697"
                           y3="0.47054"
                           yFract="0.10845139"
                           z3="9.16144"
                           zFract="0.44340602"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02245"
                           xFract="0.10110546"
                           y3="2.6399"
                           yFract="0.60845162"
                           z3="9.31455"
                           zFract="0.44340604"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27806"
                           xFract="0.60110617"
                           y3="0.47054"
                           yFract="0.10845139"
                           z3="9.31455"
                           zFract="0.44340603"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.5243"
                           xFract="0.60110665"
                           y3="2.6399"
                           yFract="0.60845162"
                           z3="9.46766"
                           zFract="0.44340602"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06511"
                           xFract="0.14652674"
                           y3="0.57781"
                           yFract="0.13317528"
                           z3="5.20273"
                           zFract="0.24940934"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31134"
                           xFract="0.14652522"
                           y3="2.74717"
                           yFract="0.63317551"
                           z3="5.35584"
                           zFract="0.24940936"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56695"
                           xFract="0.64652594"
                           y3="0.57781"
                           yFract="0.13317528"
                           z3="5.35584"
                           zFract="0.24940936"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81319"
                           xFract="0.64652642"
                           y3="2.74717"
                           yFract="0.63317551"
                           z3="5.50895"
                           zFract="0.24940935"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17998"
                           xFract="0.29303494"
                           y3="1.2424"
                           yFract="0.28635187"
                           z3="7.35961"
                           zFract="0.35006399"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42621"
                           xFract="0.29303343"
                           y3="3.41176"
                           yFract="0.7863521"
                           z3="7.51272"
                           zFract="0.35006401"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68182"
                           xFract="0.79303414"
                           y3="1.2424"
                           yFract="0.28635187"
                           z3="7.51272"
                           zFract="0.35006401"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92806"
                           xFract="0.79303463"
                           y3="3.41176"
                           yFract="0.7863521"
                           z3="7.66583"
                           zFract="0.350064"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58427"
                           xFract="0.31286618"
                           y3="0.0327"
                           yFract="0.00753679"
                           z3="8.83033"
                           zFract="0.42561314"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.83051"
                           xFract="0.31286666"
                           y3="2.20206"
                           yFract="0.50753702"
                           z3="8.98344"
                           zFract="0.42561313"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08612"
                           xFract="0.81286738"
                           y3="0.0327"
                           yFract="0.00753679"
                           z3="8.98344"
                           zFract="0.42561312"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33235"
                           xFract="0.81286587"
                           y3="2.20206"
                           yFract="0.50753702"
                           z3="9.13655"
                           zFract="0.42561314"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77663"
                           xFract="0.10124976"
                           y3="0.47001"
                           yFract="0.10832923"
                           z3="9.16311"
                           zFract="0.44348711"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02287"
                           xFract="0.10125024"
                           y3="2.63937"
                           yFract="0.60832947"
                           z3="9.31622"
                           zFract="0.4434871"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27848"
                           xFract="0.60125096"
                           y3="0.47001"
                           yFract="0.10832923"
                           z3="9.31622"
                           zFract="0.44348709"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52471"
                           xFract="0.60124944"
                           y3="2.63937"
                           yFract="0.60832947"
                           z3="9.46933"
                           zFract="0.44348711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
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                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
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                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06526"
                           xFract="0.14655212"
                           y3="0.57785"
                           yFract="0.1331845"
                           z3="5.20337"
                           zFract="0.24944002"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31149"
                           xFract="0.14655061"
                           y3="2.74721"
                           yFract="0.63318473"
                           z3="5.35648"
                           zFract="0.24944004"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5671"
                           xFract="0.64655132"
                           y3="0.57785"
                           yFract="0.1331845"
                           z3="5.35648"
                           zFract="0.24944003"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81334"
                           xFract="0.64655181"
                           y3="2.74721"
                           yFract="0.63318473"
                           z3="5.50959"
                           zFract="0.24944002"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18032"
                           xFract="0.29314078"
                           y3="1.24207"
                           yFract="0.28627581"
                           z3="7.36003"
                           zFract="0.35008402"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42656"
                           xFract="0.29314126"
                           y3="3.41143"
                           yFract="0.78627604"
                           z3="7.51314"
                           zFract="0.35008401"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68217"
                           xFract="0.79314198"
                           y3="1.24207"
                           yFract="0.28627581"
                           z3="7.51314"
                           zFract="0.350084"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9284"
                           xFract="0.79314046"
                           y3="3.41143"
                           yFract="0.78627604"
                           z3="7.66625"
                           zFract="0.35008402"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5831"
                           xFract="0.31259447"
                           y3="0.03303"
                           yFract="0.00761285"
                           z3="8.83109"
                           zFract="0.4256531"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82934"
                           xFract="0.31259495"
                           y3="2.20239"
                           yFract="0.50761308"
                           z3="8.9842"
                           zFract="0.42565309"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08495"
                           xFract="0.81259566"
                           y3="0.03303"
                           yFract="0.00761285"
                           z3="8.9842"
                           zFract="0.42565308"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33118"
                           xFract="0.81259415"
                           y3="2.20239"
                           yFract="0.50761308"
                           z3="9.13731"
                           zFract="0.4256531"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77714"
                           xFract="0.10135053"
                           y3="0.47002"
                           yFract="0.10833154"
                           z3="9.16177"
                           zFract="0.44342026"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02338"
                           xFract="0.10135102"
                           y3="2.63938"
                           yFract="0.60833177"
                           z3="9.31488"
                           zFract="0.44342025"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27899"
                           xFract="0.60135173"
                           y3="0.47002"
                           yFract="0.10833154"
                           z3="9.31488"
                           zFract="0.44342024"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52522"
                           xFract="0.60135022"
                           y3="2.63938"
                           yFract="0.60833177"
                           z3="9.46799"
                           zFract="0.44342026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06518"
                           xFract="0.14653843"
                           y3="0.57783"
                           yFract="0.13317989"
                           z3="5.20306"
                           zFract="0.24942519"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31142"
                           xFract="0.14653891"
                           y3="2.74719"
                           yFract="0.63318012"
                           z3="5.35617"
                           zFract="0.24942518"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56703"
                           xFract="0.64653963"
                           y3="0.57783"
                           yFract="0.13317989"
                           z3="5.35617"
                           zFract="0.24942517"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81327"
                           xFract="0.64654011"
                           y3="2.74719"
                           yFract="0.63318012"
                           z3="5.50928"
                           zFract="0.24942516"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18016"
                           xFract="0.29309043"
                           y3="1.24223"
                           yFract="0.28631268"
                           z3="7.35983"
                           zFract="0.35007447"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42639"
                           xFract="0.29308892"
                           y3="3.41159"
                           yFract="0.78631292"
                           z3="7.51294"
                           zFract="0.35007449"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6820"
                           xFract="0.79308963"
                           y3="1.24223"
                           yFract="0.28631268"
                           z3="7.51294"
                           zFract="0.35007449"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92824"
                           xFract="0.79309012"
                           y3="3.41159"
                           yFract="0.78631292"
                           z3="7.66605"
                           zFract="0.35007448"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58366"
                           xFract="0.31272475"
                           y3="0.03287"
                           yFract="0.00757597"
                           z3="8.83073"
                           zFract="0.42563416"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8299"
                           xFract="0.31272524"
                           y3="2.20223"
                           yFract="0.5075762"
                           z3="8.98384"
                           zFract="0.42563415"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08551"
                           xFract="0.81272595"
                           y3="0.03287"
                           yFract="0.00757597"
                           z3="8.98384"
                           zFract="0.42563414"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33174"
                           xFract="0.81272444"
                           y3="2.20223"
                           yFract="0.5075762"
                           z3="9.13695"
                           zFract="0.42563416"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7769"
                           xFract="0.10130257"
                           y3="0.47002"
                           yFract="0.10833154"
                           z3="9.16241"
                           zFract="0.44345217"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02313"
                           xFract="0.10130106"
                           y3="2.63938"
                           yFract="0.60833177"
                           z3="9.31552"
                           zFract="0.44345218"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27874"
                           xFract="0.60130177"
                           y3="0.47002"
                           yFract="0.10833154"
                           z3="9.31552"
                           zFract="0.44345218"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52498"
                           xFract="0.60130226"
                           y3="2.63938"
                           yFract="0.60833177"
                           z3="9.46863"
                           zFract="0.44345217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
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                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.0652"
                           xFract="0.14654128"
                           y3="0.57784"
                           yFract="0.1331822"
                           z3="5.20314"
                           zFract="0.24942901"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31144"
                           xFract="0.14654176"
                           y3="2.7472"
                           yFract="0.63318243"
                           z3="5.35625"
                           zFract="0.249429"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56705"
                           xFract="0.64654248"
                           y3="0.57784"
                           yFract="0.1331822"
                           z3="5.35625"
                           zFract="0.24942899"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81328"
                           xFract="0.64654096"
                           y3="2.7472"
                           yFract="0.63318243"
                           z3="5.50936"
                           zFract="0.24942901"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1802"
                           xFract="0.29310302"
                           y3="1.24219"
                           yFract="0.28630347"
                           z3="7.35988"
                           zFract="0.35007686"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42644"
                           xFract="0.2931035"
                           y3="3.41155"
                           yFract="0.7863037"
                           z3="7.51299"
                           zFract="0.35007685"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68204"
                           xFract="0.79310222"
                           y3="1.24219"
                           yFract="0.28630347"
                           z3="7.51299"
                           zFract="0.35007687"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92828"
                           xFract="0.7931027"
                           y3="3.41155"
                           yFract="0.7863037"
                           z3="7.6661"
                           zFract="0.35007686"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58352"
                           xFract="0.31269218"
                           y3="0.03291"
                           yFract="0.00758519"
                           z3="8.83082"
                           zFract="0.42563889"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82975"
                           xFract="0.31269067"
                           y3="2.20227"
                           yFract="0.50758542"
                           z3="8.98393"
                           zFract="0.42563891"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08536"
                           xFract="0.81269138"
                           y3="0.03291"
                           yFract="0.00758519"
                           z3="8.98393"
                           zFract="0.42563891"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.3316"
                           xFract="0.81269187"
                           y3="2.20227"
                           yFract="0.50758542"
                           z3="9.13704"
                           zFract="0.4256389"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77696"
                           xFract="0.10131456"
                           y3="0.47002"
                           yFract="0.10833154"
                           z3="9.16224"
                           zFract="0.4434437"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.0232"
                           xFract="0.10131505"
                           y3="2.63938"
                           yFract="0.60833177"
                           z3="9.31535"
                           zFract="0.44344369"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27881"
                           xFract="0.60131576"
                           y3="0.47002"
                           yFract="0.10833154"
                           z3="9.31535"
                           zFract="0.44344368"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52504"
                           xFract="0.60131425"
                           y3="2.63938"
                           yFract="0.60833177"
                           z3="9.46846"
                           zFract="0.4434437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06532"
                           xFract="0.14655952"
                           y3="0.57789"
                           yFract="0.13319372"
                           z3="5.20395"
                           zFract="0.24946804"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31156"
                           xFract="0.14656"
                           y3="2.74725"
                           yFract="0.63319395"
                           z3="5.35706"
                           zFract="0.24946803"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56717"
                           xFract="0.64656072"
                           y3="0.57789"
                           yFract="0.13319372"
                           z3="5.35706"
                           zFract="0.24946803"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.8134"
                           xFract="0.64655921"
                           y3="2.74725"
                           yFract="0.63319395"
                           z3="5.51017"
                           zFract="0.24946804"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18052"
                           xFract="0.29319682"
                           y3="1.24193"
                           yFract="0.28624354"
                           z3="7.35972"
                           zFract="0.35006856"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42676"
                           xFract="0.29319731"
                           y3="3.41129"
                           yFract="0.78624377"
                           z3="7.51283"
                           zFract="0.35006855"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68237"
                           xFract="0.79319802"
                           y3="1.24193"
                           yFract="0.28624354"
                           z3="7.51283"
                           zFract="0.35006854"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9286"
                           xFract="0.79319651"
                           y3="3.41129"
                           yFract="0.78624377"
                           z3="7.66594"
                           zFract="0.35006856"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58323"
                           xFract="0.31265604"
                           y3="0.03272"
                           yFract="0.0075414"
                           z3="8.83095"
                           zFract="0.42564642"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82947"
                           xFract="0.31265652"
                           y3="2.20208"
                           yFract="0.50754163"
                           z3="8.98406"
                           zFract="0.42564641"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08508"
                           xFract="0.81265724"
                           y3="0.03272"
                           yFract="0.0075414"
                           z3="8.98406"
                           zFract="0.42564641"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33131"
                           xFract="0.81265572"
                           y3="2.20208"
                           yFract="0.50754163"
                           z3="9.13717"
                           zFract="0.42564642"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77668"
                           xFract="0.10121268"
                           y3="0.47042"
                           yFract="0.10842373"
                           z3="9.16184"
                           zFract="0.44342435"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02291"
                           xFract="0.10121116"
                           y3="2.63978"
                           yFract="0.60842396"
                           z3="9.31495"
                           zFract="0.44342437"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27852"
                           xFract="0.60121188"
                           y3="0.47042"
                           yFract="0.10842373"
                           z3="9.31495"
                           zFract="0.44342436"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52476"
                           xFract="0.60121236"
                           y3="2.63978"
                           yFract="0.60842396"
                           z3="9.46806"
                           zFract="0.44342435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06568"
                           xFract="0.14661539"
                           y3="0.57803"
                           yFract="0.13322599"
                           z3="5.20637"
                           zFract="0.24958468"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31192"
                           xFract="0.14661588"
                           y3="2.74739"
                           yFract="0.63322622"
                           z3="5.35948"
                           zFract="0.24958467"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56753"
                           xFract="0.64661659"
                           y3="0.57803"
                           yFract="0.13322599"
                           z3="5.35948"
                           zFract="0.24958466"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81377"
                           xFract="0.64661708"
                           y3="2.74739"
                           yFract="0.63322622"
                           z3="5.51259"
                           zFract="0.24958465"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18149"
                           xFract="0.29348023"
                           y3="1.24115"
                           yFract="0.28606376"
                           z3="7.35926"
                           zFract="0.35004459"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42772"
                           xFract="0.29347872"
                           y3="3.41051"
                           yFract="0.78606399"
                           z3="7.51237"
                           zFract="0.35004461"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68333"
                           xFract="0.79347943"
                           y3="1.24115"
                           yFract="0.28606376"
                           z3="7.51237"
                           zFract="0.3500446"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92957"
                           xFract="0.79347992"
                           y3="3.41051"
                           yFract="0.78606399"
                           z3="7.66548"
                           zFract="0.35004459"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58238"
                           xFract="0.3125539"
                           y3="0.03213"
                           yFract="0.00740541"
                           z3="8.83131"
                           zFract="0.42566752"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82862"
                           xFract="0.31255553"
                           y3="2.20148"
                           yFract="0.50740334"
                           z3="8.98442"
                           zFract="0.42566753"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08422"
                           xFract="0.8125531"
                           y3="0.03213"
                           yFract="0.00740541"
                           z3="8.98442"
                           zFract="0.42566754"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33046"
                           xFract="0.81255473"
                           y3="2.20148"
                           yFract="0.50740334"
                           z3="9.13753"
                           zFract="0.42566754"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77581"
                           xFract="0.10089989"
                           y3="0.47163"
                           yFract="0.10870262"
                           z3="9.16064"
                           zFract="0.44336637"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02205"
                           xFract="0.10090037"
                           y3="2.64099"
                           yFract="0.60870285"
                           z3="9.31375"
                           zFract="0.44336636"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27766"
                           xFract="0.60090109"
                           y3="0.47163"
                           yFract="0.10870262"
                           z3="9.31375"
                           zFract="0.44336635"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52389"
                           xFract="0.60089957"
                           y3="2.64099"
                           yFract="0.60870285"
                           z3="9.46686"
                           zFract="0.44336637"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06573"
                           xFract="0.14662309"
                           y3="0.57805"
                           yFract="0.1332306"
                           z3="5.20667"
                           zFract="0.24959912"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31197"
                           xFract="0.14662357"
                           y3="2.74741"
                           yFract="0.63323083"
                           z3="5.35978"
                           zFract="0.24959911"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56757"
                           xFract="0.64662229"
                           y3="0.57805"
                           yFract="0.1332306"
                           z3="5.35978"
                           zFract="0.24959913"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81381"
                           xFract="0.64662278"
                           y3="2.74741"
                           yFract="0.63323083"
                           z3="5.51289"
                           zFract="0.24959912"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18161"
                           xFract="0.29351455"
                           y3="1.24106"
                           yFract="0.28604302"
                           z3="7.3592"
                           zFract="0.35004146"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42785"
                           xFract="0.29351618"
                           y3="3.41041"
                           yFract="0.78604095"
                           z3="7.51231"
                           zFract="0.35004147"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68345"
                           xFract="0.79351375"
                           y3="1.24106"
                           yFract="0.28604302"
                           z3="7.51231"
                           zFract="0.35004147"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92969"
                           xFract="0.79351538"
                           y3="3.41041"
                           yFract="0.78604095"
                           z3="7.66542"
                           zFract="0.35004148"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58227"
                           xFract="0.3125411"
                           y3="0.03205"
                           yFract="0.00738697"
                           z3="8.83136"
                           zFract="0.42567043"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82851"
                           xFract="0.31254159"
                           y3="2.20141"
                           yFract="0.50738721"
                           z3="8.98447"
                           zFract="0.42567042"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08412"
                           xFract="0.8125423"
                           y3="0.03205"
                           yFract="0.00738697"
                           z3="8.98447"
                           zFract="0.42567041"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33035"
                           xFract="0.81254079"
                           y3="2.20141"
                           yFract="0.50738721"
                           z3="9.13758"
                           zFract="0.42567043"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7757"
                           xFract="0.10086068"
                           y3="0.47178"
                           yFract="0.10873719"
                           z3="9.16048"
                           zFract="0.44335864"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02194"
                           xFract="0.10086117"
                           y3="2.64114"
                           yFract="0.60873742"
                           z3="9.31359"
                           zFract="0.44335863"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27755"
                           xFract="0.60086188"
                           y3="0.47178"
                           yFract="0.10873719"
                           z3="9.31359"
                           zFract="0.44335862"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52378"
                           xFract="0.60086037"
                           y3="2.64114"
                           yFract="0.60873742"
                           z3="9.4667"
                           zFract="0.44335864"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06596"
                           xFract="0.1466702"
                           y3="0.57804"
                           yFract="0.13322829"
                           z3="5.20692"
                           zFract="0.24961064"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.3122"
                           xFract="0.14667069"
                           y3="2.7474"
                           yFract="0.63322853"
                           z3="5.36003"
                           zFract="0.24961062"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56781"
                           xFract="0.6466714"
                           y3="0.57804"
                           yFract="0.13322829"
                           z3="5.36003"
                           zFract="0.24961062"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81404"
                           xFract="0.64666989"
                           y3="2.7474"
                           yFract="0.63322853"
                           z3="5.51314"
                           zFract="0.24961064"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18191"
                           xFract="0.29364568"
                           y3="1.24044"
                           yFract="0.28590012"
                           z3="7.35955"
                           zFract="0.3500587"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42814"
                           xFract="0.29364417"
                           y3="3.4098"
                           yFract="0.78590035"
                           z3="7.51266"
                           zFract="0.35005872"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68375"
                           xFract="0.79364488"
                           y3="1.24044"
                           yFract="0.28590012"
                           z3="7.51266"
                           zFract="0.35005871"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92999"
                           xFract="0.79364537"
                           y3="3.4098"
                           yFract="0.78590035"
                           z3="7.66577"
                           zFract="0.3500587"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58204"
                           xFract="0.31246414"
                           y3="0.03232"
                           yFract="0.00744921"
                           z3="8.83103"
                           zFract="0.42565456"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82828"
                           xFract="0.31246462"
                           y3="2.20168"
                           yFract="0.50744944"
                           z3="8.98414"
                           zFract="0.42565455"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08389"
                           xFract="0.81246534"
                           y3="0.03232"
                           yFract="0.00744921"
                           z3="8.98414"
                           zFract="0.42565455"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33012"
                           xFract="0.81246382"
                           y3="2.20168"
                           yFract="0.50744944"
                           z3="9.13725"
                           zFract="0.42565456"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7753"
                           xFract="0.10072678"
                           y3="0.47225"
                           yFract="0.10884552"
                           z3="9.16025"
                           zFract="0.44334781"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02154"
                           xFract="0.10072726"
                           y3="2.64161"
                           yFract="0.60884575"
                           z3="9.31336"
                           zFract="0.4433478"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27714"
                           xFract="0.60072598"
                           y3="0.47225"
                           yFract="0.10884552"
                           z3="9.31336"
                           zFract="0.44334782"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52338"
                           xFract="0.60072647"
                           y3="2.64161"
                           yFract="0.60884575"
                           z3="9.46647"
                           zFract="0.44334781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                  <atomArray>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06606"
                           xFract="0.14669134"
                           y3="0.57803"
                           yFract="0.13322599"
                           z3="5.20703"
                           zFract="0.24961572"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.3123"
                           xFract="0.14669182"
                           y3="2.74739"
                           yFract="0.63322622"
                           z3="5.36014"
                           zFract="0.2496157"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56791"
                           xFract="0.64669254"
                           y3="0.57803"
                           yFract="0.13322599"
                           z3="5.36014"
                           zFract="0.2496157"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81415"
                           xFract="0.64669302"
                           y3="2.74739"
                           yFract="0.63322622"
                           z3="5.51325"
                           zFract="0.24961569"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18204"
                           xFract="0.29370266"
                           y3="1.24017"
                           yFract="0.28583789"
                           z3="7.3597"
                           zFract="0.35006609"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42827"
                           xFract="0.2937023"
                           y3="3.40952"
                           yFract="0.78583582"
                           z3="7.51281"
                           zFract="0.35006612"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68388"
                           xFract="0.79370186"
                           y3="1.24017"
                           yFract="0.28583789"
                           z3="7.51281"
                           zFract="0.3500661"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.93012"
                           xFract="0.7937035"
                           y3="3.40952"
                           yFract="0.78583582"
                           z3="7.66592"
                           zFract="0.35006611"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58194"
                           xFract="0.31243037"
                           y3="0.03244"
                           yFract="0.00747686"
                           z3="8.83088"
                           zFract="0.42564734"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82818"
                           xFract="0.31243086"
                           y3="2.2018"
                           yFract="0.50747709"
                           z3="8.98399"
                           zFract="0.42564733"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08379"
                           xFract="0.81243157"
                           y3="0.03244"
                           yFract="0.00747686"
                           z3="8.98399"
                           zFract="0.42564733"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.33002"
                           xFract="0.81243006"
                           y3="2.2018"
                           yFract="0.50747709"
                           z3="9.1371"
                           zFract="0.42564734"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77512"
                           xFract="0.10066784"
                           y3="0.47245"
                           yFract="0.10889161"
                           z3="9.16014"
                           zFract="0.44334264"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02136"
                           xFract="0.10066833"
                           y3="2.64181"
                           yFract="0.60889184"
                           z3="9.31325"
                           zFract="0.44334263"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27696"
                           xFract="0.60066705"
                           y3="0.47245"
                           yFract="0.10889161"
                           z3="9.31325"
                           zFract="0.44334265"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.5232"
                           xFract="0.60066753"
                           y3="2.64181"
                           yFract="0.60889184"
                           z3="9.46636"
                           zFract="0.44334264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06637"
                           xFract="0.14676248"
                           y3="0.57795"
                           yFract="0.13320755"
                           z3="5.20691"
                           zFract="0.24960908"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31261"
                           xFract="0.14676296"
                           y3="2.74731"
                           yFract="0.63320778"
                           z3="5.36002"
                           zFract="0.24960907"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56822"
                           xFract="0.64676368"
                           y3="0.57795"
                           yFract="0.13320755"
                           z3="5.36002"
                           zFract="0.24960906"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81445"
                           xFract="0.64676216"
                           y3="2.74731"
                           yFract="0.63320778"
                           z3="5.51313"
                           zFract="0.24960908"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18229"
                           xFract="0.2938284"
                           y3="1.23951"
                           yFract="0.28568577"
                           z3="7.35986"
                           zFract="0.35007428"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42853"
                           xFract="0.29382889"
                           y3="3.40887"
                           yFract="0.785686"
                           z3="7.51297"
                           zFract="0.35007427"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68414"
                           xFract="0.7938296"
                           y3="1.23951"
                           yFract="0.28568577"
                           z3="7.51297"
                           zFract="0.35007426"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.93037"
                           xFract="0.79382809"
                           y3="3.40887"
                           yFract="0.785686"
                           z3="7.66608"
                           zFract="0.35007428"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58139"
                           xFract="0.31225501"
                           y3="0.03301"
                           yFract="0.00760824"
                           z3="8.83113"
                           zFract="0.42566018"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82763"
                           xFract="0.3122555"
                           y3="2.20237"
                           yFract="0.50760847"
                           z3="8.98424"
                           zFract="0.42566017"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08324"
                           xFract="0.81225621"
                           y3="0.03301"
                           yFract="0.00760824"
                           z3="8.98424"
                           zFract="0.42566017"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32947"
                           xFract="0.8122547"
                           y3="2.20237"
                           yFract="0.50760847"
                           z3="9.13735"
                           zFract="0.42566019"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77506"
                           xFract="0.10061797"
                           y3="0.47278"
                           yFract="0.10896767"
                           z3="9.15973"
                           zFract="0.44332226"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02129"
                           xFract="0.1006176"
                           y3="2.64213"
                           yFract="0.6089656"
                           z3="9.31284"
                           zFract="0.4433223"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.2769"
                           xFract="0.60061717"
                           y3="0.47278"
                           yFract="0.10896767"
                           z3="9.31284"
                           zFract="0.44332228"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52314"
                           xFract="0.6006188"
                           y3="2.64213"
                           yFract="0.6089656"
                           z3="9.46595"
                           zFract="0.44332228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
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                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06628"
                           xFract="0.14674105"
                           y3="0.57798"
                           yFract="0.13321447"
                           z3="5.20694"
                           zFract="0.24961076"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31252"
                           xFract="0.14674153"
                           y3="2.74734"
                           yFract="0.6332147"
                           z3="5.36005"
                           zFract="0.24961075"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56813"
                           xFract="0.64674224"
                           y3="0.57798"
                           yFract="0.13321447"
                           z3="5.36005"
                           zFract="0.24961074"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81436"
                           xFract="0.64674073"
                           y3="2.74734"
                           yFract="0.6332147"
                           z3="5.51316"
                           zFract="0.24961076"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18222"
                           xFract="0.2937926"
                           y3="1.2397"
                           yFract="0.28572956"
                           z3="7.35982"
                           zFract="0.35007221"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42845"
                           xFract="0.29379108"
                           y3="3.40906"
                           yFract="0.78572979"
                           z3="7.51293"
                           zFract="0.35007223"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68406"
                           xFract="0.7937918"
                           y3="1.2397"
                           yFract="0.28572956"
                           z3="7.51293"
                           zFract="0.35007222"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9303"
                           xFract="0.79379228"
                           y3="3.40906"
                           yFract="0.78572979"
                           z3="7.66604"
                           zFract="0.35007221"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58155"
                           xFract="0.31230536"
                           y3="0.03285"
                           yFract="0.00757136"
                           z3="8.83106"
                           zFract="0.42565657"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82779"
                           xFract="0.31230584"
                           y3="2.20221"
                           yFract="0.50757159"
                           z3="8.98417"
                           zFract="0.42565656"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.0834"
                           xFract="0.81230656"
                           y3="0.03285"
                           yFract="0.00757136"
                           z3="8.98417"
                           zFract="0.42565655"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32963"
                           xFract="0.81230504"
                           y3="2.20221"
                           yFract="0.50757159"
                           z3="9.13728"
                           zFract="0.42565657"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77508"
                           xFract="0.10063344"
                           y3="0.47268"
                           yFract="0.10894462"
                           z3="9.15985"
                           zFract="0.44332823"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02131"
                           xFract="0.10063193"
                           y3="2.64204"
                           yFract="0.60894485"
                           z3="9.31296"
                           zFract="0.44332825"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27692"
                           xFract="0.60063264"
                           y3="0.47268"
                           yFract="0.10894462"
                           z3="9.31296"
                           zFract="0.44332824"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52316"
                           xFract="0.60063313"
                           y3="2.64204"
                           yFract="0.60894485"
                           z3="9.46607"
                           zFract="0.44332823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06655"
                           xFract="0.14680534"
                           y3="0.57789"
                           yFract="0.13319372"
                           z3="5.20668"
                           zFract="0.24959744"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31279"
                           xFract="0.14680582"
                           y3="2.74725"
                           yFract="0.63319395"
                           z3="5.35979"
                           zFract="0.24959743"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5684"
                           xFract="0.64680654"
                           y3="0.57789"
                           yFract="0.13319372"
                           z3="5.35979"
                           zFract="0.24959742"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81463"
                           xFract="0.64680502"
                           y3="2.74725"
                           yFract="0.63319395"
                           z3="5.5129"
                           zFract="0.24959744"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18241"
                           xFract="0.29388797"
                           y3="1.2392"
                           yFract="0.28561432"
                           z3="7.35984"
                           zFract="0.35007348"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42864"
                           xFract="0.29388646"
                           y3="3.40856"
                           yFract="0.78561455"
                           z3="7.51295"
                           zFract="0.3500735"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68425"
                           xFract="0.79388717"
                           y3="1.2392"
                           yFract="0.28561432"
                           z3="7.51295"
                           zFract="0.35007349"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.93049"
                           xFract="0.79388766"
                           y3="3.40856"
                           yFract="0.78561455"
                           z3="7.66606"
                           zFract="0.35007348"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58144"
                           xFract="0.31225123"
                           y3="0.03313"
                           yFract="0.0076359"
                           z3="8.83132"
                           zFract="0.42566909"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82768"
                           xFract="0.31225286"
                           y3="2.20248"
                           yFract="0.50763382"
                           z3="8.98443"
                           zFract="0.4256691"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08329"
                           xFract="0.81225243"
                           y3="0.03313"
                           yFract="0.0076359"
                           z3="8.98443"
                           zFract="0.42566907"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32952"
                           xFract="0.81225206"
                           y3="2.20248"
                           yFract="0.50763382"
                           z3="9.13754"
                           zFract="0.42566911"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77473"
                           xFract="0.10051183"
                           y3="0.47313"
                           yFract="0.10904834"
                           z3="9.15964"
                           zFract="0.44331826"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02097"
                           xFract="0.10051232"
                           y3="2.64249"
                           yFract="0.60904857"
                           z3="9.31275"
                           zFract="0.44331825"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27658"
                           xFract="0.60051303"
                           y3="0.47313"
                           yFract="0.10904834"
                           z3="9.31275"
                           zFract="0.44331824"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52281"
                           xFract="0.60051152"
                           y3="2.64249"
                           yFract="0.60904857"
                           z3="9.46586"
                           zFract="0.44331826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
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                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06695"
                           xFract="0.14689906"
                           y3="0.57777"
                           yFract="0.13316606"
                           z3="5.20631"
                           zFract="0.24957842"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31318"
                           xFract="0.14689869"
                           y3="2.74712"
                           yFract="0.63316399"
                           z3="5.35942"
                           zFract="0.24957845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56879"
                           xFract="0.64689826"
                           y3="0.57777"
                           yFract="0.13316606"
                           z3="5.35942"
                           zFract="0.24957843"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81503"
                           xFract="0.64689989"
                           y3="2.74712"
                           yFract="0.63316399"
                           z3="5.51253"
                           zFract="0.24957844"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18268"
                           xFract="0.2940246"
                           y3="1.23848"
                           yFract="0.28544837"
                           z3="7.35987"
                           zFract="0.35007538"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42892"
                           xFract="0.29402508"
                           y3="3.40784"
                           yFract="0.7854486"
                           z3="7.51298"
                           zFract="0.35007537"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68452"
                           xFract="0.7940238"
                           y3="1.23848"
                           yFract="0.28544837"
                           z3="7.51298"
                           zFract="0.35007539"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.93076"
                           xFract="0.79402428"
                           y3="3.40784"
                           yFract="0.7854486"
                           z3="7.66609"
                           zFract="0.35007538"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58128"
                           xFract="0.31217333"
                           y3="0.03353"
                           yFract="0.00772809"
                           z3="8.8317"
                           zFract="0.4256874"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82752"
                           xFract="0.31217381"
                           y3="2.20289"
                           yFract="0.50772832"
                           z3="8.98481"
                           zFract="0.42568739"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08313"
                           xFract="0.81217453"
                           y3="0.03353"
                           yFract="0.00772809"
                           z3="8.98481"
                           zFract="0.42568738"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32936"
                           xFract="0.81217301"
                           y3="2.20289"
                           yFract="0.50772832"
                           z3="9.13792"
                           zFract="0.4256874"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77424"
                           xFract="0.10034043"
                           y3="0.47377"
                           yFract="0.10919585"
                           z3="9.15933"
                           zFract="0.4433035"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02047"
                           xFract="0.10033891"
                           y3="2.64313"
                           yFract="0.60919608"
                           z3="9.31244"
                           zFract="0.44330352"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27608"
                           xFract="0.60033963"
                           y3="0.47377"
                           yFract="0.10919585"
                           z3="9.31244"
                           zFract="0.44330352"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52232"
                           xFract="0.60034011"
                           y3="2.64313"
                           yFract="0.60919608"
                           z3="9.46555"
                           zFract="0.44330351"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.06724"
                           xFract="0.14697309"
                           y3="0.57763"
                           yFract="0.1331338"
                           z3="5.20613"
                           zFract="0.24956902"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.31347"
                           xFract="0.14697157"
                           y3="2.74699"
                           yFract="0.63313403"
                           z3="5.35924"
                           zFract="0.24956904"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.56908"
                           xFract="0.64697229"
                           y3="0.57763"
                           yFract="0.1331338"
                           z3="5.35924"
                           zFract="0.24956903"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.81532"
                           xFract="0.64697277"
                           y3="2.74699"
                           yFract="0.63313403"
                           z3="5.51235"
                           zFract="0.24956902"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.18292"
                           xFract="0.29410012"
                           y3="1.23824"
                           yFract="0.28539306"
                           z3="7.35975"
                           zFract="0.35006923"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.42916"
                           xFract="0.2941006"
                           y3="3.4076"
                           yFract="0.78539329"
                           z3="7.51286"
                           zFract="0.35006922"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.68476"
                           xFract="0.79409932"
                           y3="1.23824"
                           yFract="0.28539306"
                           z3="7.51286"
                           zFract="0.35006924"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9310"
                           xFract="0.7940998"
                           y3="3.4076"
                           yFract="0.78539329"
                           z3="7.66597"
                           zFract="0.35006923"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.58086"
                           xFract="0.31207906"
                           y3="0.03362"
                           yFract="0.00774883"
                           z3="8.83185"
                           zFract="0.42569581"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.82709"
                           xFract="0.31207754"
                           y3="2.20298"
                           yFract="0.50774906"
                           z3="8.98496"
                           zFract="0.42569582"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.0827"
                           xFract="0.81207826"
                           y3="0.03362"
                           yFract="0.00774883"
                           z3="8.98496"
                           zFract="0.42569582"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.32894"
                           xFract="0.81207874"
                           y3="2.20298"
                           yFract="0.50774906"
                           z3="9.13807"
                           zFract="0.42569581"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.77398"
                           xFract="0.1002391"
                           y3="0.4742"
                           yFract="0.10929496"
                           z3="9.15927"
                           zFract="0.44330061"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02022"
                           xFract="0.10023958"
                           y3="2.64356"
                           yFract="0.60929519"
                           z3="9.31238"
                           zFract="0.4433006"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.27583"
                           xFract="0.60024029"
                           y3="0.4742"
                           yFract="0.10929496"
                           z3="9.31238"
                           zFract="0.4433006"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.52207"
                           xFract="0.60024078"
                           y3="2.64356"
                           yFract="0.60929519"
                           z3="9.46549"
                           zFract="0.44330059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Ni16O4">
                     <atomArray count="4 16 4" elementType="H Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1003.0920000000001</scalar>
                  </property>
               </molecule>
            </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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">-0.004 -0.004 -0.004 -0.004 -0.007 -0.007 -0.007 -0.007 -0.006 -0.006 -0.006 -0.006 -0.010 -0.010 -0.010 -0.010 0.008 0.008 0.008 0.008 -0.004 -0.004 -0.004 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">-0.025 -0.025 -0.025 -0.025 -0.028 -0.028 -0.028 -0.028 -0.028 -0.028 -0.028 -0.028 -0.019 -0.019 -0.019 -0.019 0.206 0.206 0.206 0.206 0.003 0.003 0.003 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.707 0.707 0.707 0.707 0.720 0.720 0.720 0.720 0.674 0.674 0.674 0.674 0.992 0.992 0.992 0.992 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="24">0.678 0.678 0.678 0.678 0.685 0.685 0.685 0.685 0.640 0.640 0.640 0.640 0.963 0.963 0.963 0.963 0.214 0.214 0.214 0.214 -0.001 -0.001 -0.001 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.098</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.437</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.373</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.712</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.59365920</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.53986006</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.57572615</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.8776</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1964853E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                        id="a1"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.06724"
                        xFract="0.14697309"
                        y3="0.57763"
                        yFract="0.1331338"
                        z3="5.20613"
                        zFract="0.24956902"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.31347"
                        xFract="0.14697157"
                        y3="2.74699"
                        yFract="0.63313403"
                        z3="5.35924"
                        zFract="0.24956904"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.56908"
                        xFract="0.64697229"
                        y3="0.57763"
                        yFract="0.1331338"
                        z3="5.35924"
                        zFract="0.24956903"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.81532"
                        xFract="0.64697277"
                        y3="2.74699"
                        yFract="0.63313403"
                        z3="5.51235"
                        zFract="0.24956902"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.18292"
                        xFract="0.29410012"
                        y3="1.23824"
                        yFract="0.28539306"
                        z3="7.35975"
                        zFract="0.35006923"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.42916"
                        xFract="0.2941006"
                        y3="3.4076"
                        yFract="0.78539329"
                        z3="7.51286"
                        zFract="0.35006922"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.68476"
                        xFract="0.79409932"
                        y3="1.23824"
                        yFract="0.28539306"
                        z3="7.51286"
                        zFract="0.35006924"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.9310"
                        xFract="0.7940998"
                        y3="3.4076"
                        yFract="0.78539329"
                        z3="7.66597"
                        zFract="0.35006923"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.58086"
                        xFract="0.31207906"
                        y3="0.03362"
                        yFract="0.00774883"
                        z3="8.83185"
                        zFract="0.42569581"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.82709"
                        xFract="0.31207754"
                        y3="2.20298"
                        yFract="0.50774906"
                        z3="8.98496"
                        zFract="0.42569582"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.0827"
                        xFract="0.81207826"
                        y3="0.03362"
                        yFract="0.00774883"
                        z3="8.98496"
                        zFract="0.42569582"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.32894"
                        xFract="0.81207874"
                        y3="2.20298"
                        yFract="0.50774906"
                        z3="9.13807"
                        zFract="0.42569581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.77398"
                        xFract="0.1002391"
                        y3="0.4742"
                        yFract="0.10929496"
                        z3="9.15927"
                        zFract="0.44330061"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.02022"
                        xFract="0.10023958"
                        y3="2.64356"
                        yFract="0.60929519"
                        z3="9.31238"
                        zFract="0.4433006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.27583"
                        xFract="0.60024029"
                        y3="0.4742"
                        yFract="0.10929496"
                        z3="9.31238"
                        zFract="0.4433006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.52207"
                        xFract="0.60024078"
                        y3="2.64356"
                        yFract="0.60929519"
                        z3="9.46549"
                        zFract="0.44330059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" 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 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="H4Ni16O4">
                  <atomArray count="4 16 4" elementType="H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1003.0920000000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
