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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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         </module>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a78 a136" order="S"/>
                  <bond atomRefs2="a78 a140" order="S"/>
                  <bond atomRefs2="a78 a134" order="S"/>
                  <bond atomRefs2="a79 a104" order="S"/>
                  <bond atomRefs2="a79 a102" order="S"/>
                  <bond atomRefs2="a79 a108" order="S"/>
                  <bond atomRefs2="a80 a135" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a80 a107" order="S"/>
                  <bond atomRefs2="a80 a140" order="S"/>
                  <bond atomRefs2="a81 a142" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a138" order="S"/>
                  <bond atomRefs2="a82 a127" order="S"/>
                  <bond atomRefs2="a83 a106" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a83 a119" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a98" order="S"/>
                  <bond atomRefs2="a84 a134" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a98" order="S"/>
                  <bond atomRefs2="a85 a97" order="S"/>
                  <bond atomRefs2="a85 a120" order="S"/>
                  <bond atomRefs2="a85 a119" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a86 a100" order="S"/>
                  <bond atomRefs2="a87 a123" order="S"/>
                  <bond atomRefs2="a87 a122" order="S"/>
                  <bond atomRefs2="a87 a96" order="S"/>
                  <bond atomRefs2="a88 a142" order="S"/>
                  <bond atomRefs2="a88 a98" order="S"/>
                  <bond atomRefs2="a88 a106" order="S"/>
                  <bond atomRefs2="a88 a132" order="S"/>
                  <bond atomRefs2="a89 a96" order="S"/>
                  <bond atomRefs2="a89 a137" order="S"/>
                  <bond atomRefs2="a89 a139" order="S"/>
                  <bond atomRefs2="a90 a136" order="S"/>
                  <bond atomRefs2="a90 a98" order="S"/>
                  <bond atomRefs2="a90 a126" order="S"/>
                  <bond atomRefs2="a90 a118" order="S"/>
                  <bond atomRefs2="a91 a136" order="S"/>
                  <bond atomRefs2="a91 a139" order="S"/>
                  <bond atomRefs2="a91 a120" order="S"/>
                  <bond atomRefs2="a91 a135" order="S"/>
                  <bond atomRefs2="a92 a138" order="S"/>
                  <bond atomRefs2="a92 a140" order="S"/>
                  <bond atomRefs2="a92 a130" order="S"/>
                  <bond atomRefs2="a93 a120" order="S"/>
                  <bond atomRefs2="a93 a113" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a94 a121" order="S"/>
                  <bond atomRefs2="a94 a125" order="S"/>
                  <bond atomRefs2="a94 a118" order="S"/>
               </bondArray>
               <formula concise="C11H26N4NiO3PSe48Zn48">
                  <atomArray count="11 26 4 1 3 1 48 48" elementType="C H N Ni O P Se Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7255.521860999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N4OP.C3H6.Ni.HO.O.48Se.48Zn.2H/c9-2-5-11-4-1-6-12(7-3-10)8-14-13;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9-11H,1,3-8H2;1-3H2;;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,2,3,6,4,5,9,41,39,40,38,44,46;7,10,1;42;43;45;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;29;31/E:;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2.2,9-1,10-1,13.1,14.2;1.3,2.3;;1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:142CCCCCCC3CCC3C2HHHHHHHHHHHHHHHHHH0HH0HHHHHHN4NN4NNiO1O1O0P2SeSe1SeSe3SeSeSe1SeSeSeSeSeSeSe3SeSe3SeSe3Se3SeSeSe3SeSeSeSeSe3SeSeSe3Se3Se3Se3SeSe3SeSeSe3SeSeSe3SeSe3SeSeSe3Se3Se3ZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;s2;;s1;s3s4;;s1;s6;s1;s10;s10;s1;s3;;;s9;s4;s4;s9;;s6;s2;;s3;s7;;s8;;s7;s5;s2;s8;s5;s6;s4s5s9;s2s23;s3s6s18;s11s17;s38s39s40s41;s26;;;s9s44;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s67;s52s59s87s89;s62s81s85;s84s85s88s90;s63s81s83;s72s84s86;s71s83;s68s79;s75s77;s74s75s79s80;s73s77;s83s86s88;s66s76s77s80;s76s79;s69s75;s76;s67s69;s67s70s72;s65s69s93;s68s69s72s74;s65s67s71;s68s70;s73s75s93;s50s90s94;s65s72s83s85;s74s85s91s93;s55s58s59s94;s57s87;s48s55s60s87;s56s57s59;s52s60s94;s51s59s62s90;s60s82;s47s49s54;s51s56s61;s66s92;s50s51s54s58;s47s50s88;s49s63;s74s78s84;s64s73s80s91;s52s78s90s91;s64s89;s52s64s82s92;s62s89s91;s78s80s92;s49s53s61;s49s51s81s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">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">986.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="8">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE P 17Jan2003|PAW_PBE Se 06Sep2000|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="8">C H N Ni O P Se Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="8">12.011 1.000 14.001 58.690 16.000 30.974 78.960 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="8">4.000 1.000 5.000 10.000 6.000 5.000 6.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="8">11 26 4 1 3 1 48 48</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">17.238000000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 16.252200000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.094600000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3320">-24.0527 -22.4214 -22.1406 -21.9176 -21.6369 -21.5195 -21.1936 -18.2674 -17.5124 -17.1768 -16.3799 -15.6090 -15.0808 -15.0034 -14.9178 -14.9061 -14.8709 -14.8552 -14.7524 -14.7446 -14.7352 -14.7167 -14.5769 -14.5664 -14.5578 -14.5357 -14.5225 -14.5093 -14.4769 -14.4724 -14.4653 -14.4485 -14.4179 -14.4129 -14.4074 -14.3864 -14.3772 -14.3557 -14.3210 -14.2646 -14.1988 -14.1876 -14.1812 -14.1480 -14.0997 -14.0890 -14.0666 -14.0573 -13.9655 -13.9371 -13.8948 -13.8607 -13.8097 -13.7754 -13.7697 -13.7375 -13.7363 -13.7192 -13.7137 -13.7116 -13.6488 -13.6090 -13.6042 -13.5082 -13.1831 -12.8741 -12.1794 -11.3503 -11.1633 -10.8606 -10.6834 -10.5195 -10.3704 -10.1597 -10.0212 -9.8310 -9.5853 -9.2751 -9.1585 -8.8908 -8.8270 -8.8179 -8.8023 -8.7896 -8.7778 -8.7703 -8.7570 -8.7546 -8.7402 -8.7349 -8.7342 -8.7269 -8.7211 -8.7137 -8.7009 -8.6949 -8.6848 -8.6776 -8.6735 -8.6728 -8.6674 -8.6599 -8.6560 -8.6464 -8.6434 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               </bondArray>
               <formula concise="C11H26N4NiO3PSe48Zn48">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
