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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03162093"
                        zFract="0.09631"/>
                  <atom elementType="Zn"
                        id="a170"
                        x3="5.74599994"
                        xFract="0.33333333"
                        y3="12.18915"
                        yFract="0.7500"
                        z3="2.03162093"
                        zFract="0.09631"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a51" order="S"/>
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                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
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                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a6 a74" order="S"/>
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                  <bond atomRefs2="a6 a36" order="S"/>
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                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a72" order="S"/>
                  <bond atomRefs2="a8 a67" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a64" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
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                  <bond atomRefs2="a87 a158" order="S"/>
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                  <bond atomRefs2="a88 a123" order="S"/>
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                  <bond atomRefs2="a97 a136" order="S"/>
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                  <bond atomRefs2="a98 a149" order="S"/>
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                  <bond atomRefs2="a99 a140" order="S"/>
                  <bond atomRefs2="a99 a138" order="S"/>
                  <bond atomRefs2="a99 a130" order="S"/>
                  <bond atomRefs2="a99 a164" order="S"/>
                  <bond atomRefs2="a100 a170" order="S"/>
                  <bond atomRefs2="a100 a167" order="S"/>
                  <bond atomRefs2="a100 a136" order="S"/>
                  <bond atomRefs2="a101 a130" order="S"/>
                  <bond atomRefs2="a101 a128" order="S"/>
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                  <bond atomRefs2="a101 a131" order="S"/>
                  <bond atomRefs2="a102 a138" order="S"/>
                  <bond atomRefs2="a102 a128" order="S"/>
                  <bond atomRefs2="a102 a135" order="S"/>
                  <bond atomRefs2="a103 a146" order="S"/>
                  <bond atomRefs2="a103 a152" order="S"/>
                  <bond atomRefs2="a104 a152" order="S"/>
                  <bond atomRefs2="a104 a137" order="S"/>
                  <bond atomRefs2="a104 a129" order="S"/>
                  <bond atomRefs2="a105 a125" order="S"/>
                  <bond atomRefs2="a106 a157" order="S"/>
                  <bond atomRefs2="a106 a126" order="S"/>
                  <bond atomRefs2="a106 a158" order="S"/>
                  <bond atomRefs2="a106 a149" order="S"/>
                  <bond atomRefs2="a107 a152" order="S"/>
                  <bond atomRefs2="a107 a145" order="S"/>
                  <bond atomRefs2="a107 a148" order="S"/>
                  <bond atomRefs2="a107 a124" order="S"/>
                  <bond atomRefs2="a108 a156" order="S"/>
                  <bond atomRefs2="a108 a140" order="S"/>
                  <bond atomRefs2="a108 a162" order="S"/>
                  <bond atomRefs2="a109 a146" order="S"/>
                  <bond atomRefs2="a109 a125" order="S"/>
                  <bond atomRefs2="a109 a124" order="S"/>
                  <bond atomRefs2="a109 a169" order="S"/>
                  <bond atomRefs2="a110 a146" order="S"/>
                  <bond atomRefs2="a111 a156" order="S"/>
                  <bond atomRefs2="a111 a130" order="S"/>
                  <bond atomRefs2="a112 a147" order="S"/>
                  <bond atomRefs2="a112 a127" order="S"/>
                  <bond atomRefs2="a113 a163" order="S"/>
                  <bond atomRefs2="a113 a128" order="S"/>
                  <bond atomRefs2="a114 a148" order="S"/>
                  <bond atomRefs2="a114 a168" order="S"/>
                  <bond atomRefs2="a114 a159" order="S"/>
                  <bond atomRefs2="a115 a145" order="S"/>
                  <bond atomRefs2="a115 a150" order="S"/>
                  <bond atomRefs2="a116 a155" order="S"/>
                  <bond atomRefs2="a116 a166" order="S"/>
                  <bond atomRefs2="a116 a164" order="S"/>
                  <bond atomRefs2="a117 a146" order="S"/>
                  <bond atomRefs2="a117 a137" order="S"/>
                  <bond atomRefs2="a118 a127" order="S"/>
                  <bond atomRefs2="a118 a150" order="S"/>
                  <bond atomRefs2="a118 a148" order="S"/>
                  <bond atomRefs2="a118 a126" order="S"/>
                  <bond atomRefs2="a119 a147" order="S"/>
                  <bond atomRefs2="a119 a149" order="S"/>
                  <bond atomRefs2="a119 a151" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a145" order="S"/>
                  <bond atomRefs2="a121 a169" order="S"/>
                  <bond atomRefs2="a121 a165" order="S"/>
                  <bond atomRefs2="a122 a130" order="S"/>
                  <bond atomRefs2="a122 a163" order="S"/>
                  <bond atomRefs2="a122 a144" order="S"/>
               </bondArray>
               <formula concise="C19H44N4NiO3PSe48S2Zn48">
                  <atomArray count="19 44 4 1 3 1 48 2 48" elementType="C H N Ni O P Se S Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7415.737460999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N4O3P.C8H18S2.C3H6.Ni.48Se.48Zn.3H/c9-2-5-11-4-1-6-12(7-3-10)8-16(13,14)15;9-7-5-3-1-2-4-6-8-10;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9-11H,1,3-8H2;9-10H,1-8H2;1-3H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,9,12,17,11,18,8,65,64,66,67,69,70,71,72;2,4,10,5,3,7,6,15,74,73;14,16,1;68;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;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;39;53;55/E:(13,14,15);(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2.2,9-1,10-1,13.1,14.1,15.1,16.4;;1.3,2.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:170CCCCCCCCCCCCC2C3CC3CCCHHHHHHHHHHHHHHHHHHHH0HHHHHHHHHHHHHH0HH0HHHHHHHHNNN4N4NiO1O1O1P4S3SSe3SeSeSeSeSeSe3Se3Se3Se3SeSe3SeSeSeSe3Se3SeSe3SeSeSeSe3Se3SeSe3SeSe3SeSe3Se1SeSeSe3SeSe1SeSeSeSe3SeSe3SeSeSe3SeSeSe3ZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;s2;s4;s3;s5;;;s2s3;;;;s1;s7;s1;s13;s9;s11s12;s2;s15;s15;s7;s7;s5;s5;s4;s4;s2;s10;s3;s3;;s6;;s6;s10;s8;;s19;s18;s12;s16;s17;s8;s17;s1;s14;s9;s9;s1;s14;;s19;;s16;;s11;s11;;;s12;s18;s9s61;s13s60;s12s17s57;s8s11s18;s64s65s66s67;;;;s8s69s70s71;s15s33;s6s35;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s88s90s92;s86s92s107s109;s105s109s120;s91s93s106s118;s78s98s112s118;s101s102s113;s94s98s104;s99s101s111s122;s77s101;s81;s81s84;s76s91;s77s97s102;s80s97s100;s92s104s117;s88s89s99s102;s101;s77s79s99s108;s81s82s85;s79s89s95s97;s79s80s84s85;s90s122;s107s115s120;s103s109s110s117;s91s112s119;s94s107s114s118;s98s106s119;s76s115s118;s87s119;s78s103s104s107;s77s80;s75s93;s73s79s83s116;s108s111;s83s94s95s106;s75s87s96s106;s93s95s114;s83s85s96;s80s82;s84s108;s88s113s122;s90s99s116;s86s88s121;s89s92s94s116;s82s100;s86s89s114;s109s121;s75s85s95s100;/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">1049.0000</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="9">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 S 17Jan2003|PAW_PBE Se 06Sep2000|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="9">C H N Ni O P S Se Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="9">12.011 1.000 14.001 58.690 16.000 30.974 32.066 78.960 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="9">4.000 1.000 5.000 10.000 6.000 5.000 6.000 6.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="9">19 44 4 1 3 1 2 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>
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</module>
