<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:v="http://www.iochem-bd.org/dictionary/vasp/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="vasp.outcar">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">vasp</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string">5.4.1</scalar>
</parameter>
<parameter dictRef="cc:subversion">
<scalar dataType="xsd:string">24Jun15 (build Jul 04 2019 18:22:08) complex</scalar>
</parameter>
<parameter dictRef="v:platform">
<scalar dataType="xsd:string">IFC91_ompi</scalar>
</parameter>
<parameter dictRef="cc:rundate">
<scalar dataType="xsd:date">2019-10-09T06:25:19.000+01:00</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<molecule id="initial">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">4.985133858</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">4.985133857745453</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">36.105517126</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
</crystal>
<atomArray>
<atom elementType="Ni" id="a1" x3="0.0000" xFract="0.0000" y3="0.0000" yFract="0.0000" z3="14.9999999" zFract="0.41544897"/>
<atom elementType="Ni" id="a2" x3="2.49256693" xFract="0.5000" y3="0.0000" yFract="0.0000" z3="14.9999999" zFract="0.41544897"/>
<atom elementType="Ni" id="a3" x3="1.24628346" xFract="0.0000" y3="2.15862628" yFract="0.5000" z3="14.9999999" zFract="0.41544897"/>
<atom elementType="Ni" id="a4" x3="3.73885039" xFract="0.5000" y3="2.15862628" yFract="0.5000" z3="14.9999999" zFract="0.41544897"/>
<atom elementType="Ni" id="a5" x3="1.24628349" xFract="0.16666667" y3="0.71954211" yFract="0.16666667" z3="17.03517222" zFract="0.47181632"/>
<atom elementType="Ni" id="a6" x3="3.73885042" xFract="0.66666667" y3="0.71954211" yFract="0.16666667" z3="17.03517222" zFract="0.47181632"/>
<atom elementType="Ni" id="a7" x3="2.49256695" xFract="0.16666667" y3="2.87816839" yFract="0.66666667" z3="17.03517222" zFract="0.47181632"/>
<atom elementType="Ni" id="a8" x3="4.98513388" xFract="0.66666667" y3="2.87816839" yFract="0.66666667" z3="17.03517222" zFract="0.47181632"/>
<atom elementType="Ni" id="a9" x3="4.98513383" xFract="0.83333333" y3="1.43908417" yFract="0.33333333" z3="19.07269357" zFract="0.52824873"/>
<atom elementType="Ni" id="a10" x3="2.4925669" xFract="0.33333333" y3="1.43908417" yFract="0.33333333" z3="19.07269357" zFract="0.52824873"/>
<atom elementType="Ni" id="a11" x3="6.2314173" xFract="0.83333333" y3="3.59771045" yFract="0.83333333" z3="19.07269357" zFract="0.52824873"/>
<atom elementType="Ni" id="a12" x3="3.73885037" xFract="0.33333333" y3="3.59771045" yFract="0.83333333" z3="19.07269357" zFract="0.52824873"/>
<atom elementType="Ni" id="a13" x3="0.0000" xFract="0.0000" y3="0.0000" yFract="0.0000" z3="21.0950524" zFract="0.58426119"/>
<atom elementType="Ni" id="a14" x3="2.49256693" xFract="0.5000" y3="0.0000" yFract="0.0000" z3="21.0950524" zFract="0.58426119"/>
<atom elementType="Ni" id="a15" x3="1.24628346" xFract="0.0000" y3="2.15862628" yFract="0.5000" z3="21.0950524" zFract="0.58426119"/>
<atom elementType="Ni" id="a16" x3="3.73885039" xFract="0.5000" y3="2.15862628" yFract="0.5000" z3="21.0950524" zFract="0.58426119"/>
<atom elementType="O" id="a17" x3="2.43885042" xFract="0.23922466" y3="2.15862628" yFract="0.5000" z3="22.5950525" zFract="0.62580609"/>
<atom elementType="H" id="a18" x3="2.93885037" xFract="0.4090115" y3="1.55862626" yFract="0.36102272" z3="23.17505261" zFract="0.64187012"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a7" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a7" order="S"/>
<bond atomRefs2="a6 a10" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a8" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a8 a12" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a11" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a9 a12" order="S"/>
<bond atomRefs2="a9 a16" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a10 a14" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
</bondArray>
<formula concise="HNi16O">
<atomArray count="1 16 1" elementType="H Ni O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">955.0938</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/16Ni.HO/h;;;;;;;;;;;;;;;;1H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/CRV:;;;;;;;;;;;;;;;;1.1/rA:18NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO3H/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;s6s8;s5s6s7s9;s8s9;s7s8s9s10s11;;s10s13;s10s13s14;s9s10s12s14s15;s15s16;s17;/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">700</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">167.0000</scalar>
</parameter>
<parameter dictRef="v:nupdown">
<scalar dataType="xsd:double">-1.0000</scalar>
</parameter>
<parameter dictRef="v:ismear">
<scalar dataType="xsd:integer">1</scalar>
</parameter>
<parameter dictRef="v:sigma">
<scalar dataType="xsd:double">0.20</scalar>
</parameter>
<parameter dictRef="v:ldipol">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:idipol">
<scalar dataType="xsd:integer">0</scalar>
</parameter>
<parameter dictRef="v:gga">
<scalar dataType="xsd:string">BF</scalar>
</parameter>
<parameter dictRef="v:lexch">
<scalar dataType="xsd:string">17</scalar>
</parameter>
<parameter dictRef="v:voskown">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="v:lhfcalc">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="v:lhfone">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:aexx">
<scalar dataType="xsd:double">0.0000</scalar>
</parameter>
</parameterList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
<array dataType="xsd:string" delimiter="|" dictRef="v:pseudopotential" size="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 1 1</array>
</module>
<module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:lattice" size="3">4.985133858 0.000000000 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">2.492566929 4.317252562 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 36.105517126</array>
</module>
<module cmlx:templateRef="kpoints" dictRef="cc:userDefinedModule" id="vasp.kpoints" 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:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
<scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
<array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
<array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="eigenvalues">
<list id="spin">
<scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
<array dataType="xsd:double" dictRef="cc:eigen" size="1456">-23.2349 -11.6588 -10.4320 -9.0273 -7.6812 -7.6809 -7.4723 -6.9596 -6.7178 -6.7157 -6.7156 -6.6246 -6.5925 -6.5922 -6.2657 -6.2393 -6.2390 -6.1214 -6.0944 -6.0943 -6.0565 -6.0562 -5.9729 -5.6175 -5.6170 -5.5835 -5.0411 -4.9016 -4.9007 -4.7896 -4.7753 -4.7737 -4.7724 -4.7457 -4.6449 -4.6448 -4.6045 -4.6043 -4.4924 -4.4805 -4.4804 -4.4293 -4.4289 -4.4217 -4.3343 -4.3342 -4.2546 -4.2233 -4.2226 -3.9507 -3.9501 -3.9243 -3.9241 -3.9148 -3.8687 -3.5912 -3.5894 -3.4817 -3.4809 -3.3720 -3.3116 -3.3115 -3.2490 -3.1819 -3.1816 -3.1342 -3.1334 -3.0982 -3.0831 -3.0830 -3.0139 -2.9535 -2.9530 -2.9518 -2.9412 -2.9410 -2.9346 -2.9344 -2.9250 -2.8767 -2.8705 -2.8703 -2.8120 -2.8119 -2.7058 -2.7058 -2.7007 -2.5725 -1.7283 -1.3815 -1.3801 -1.2654 -0.2686 -0.2677 -0.1857 0.1231 0.3767 0.3779 0.4669 0.5133 0.5168 1.5976 1.9489 2.0596 2.3895 2.8297 3.2580 3.8262 3.8286 3.8706 4.0197 4.3859 -23.2331 -11.6026 -10.1181 -8.7618 -7.7497 -7.6559 -7.1733 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</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="v:magnetization">
<module cmlx:templateRef="magnetization">
<array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
<array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.007 -0.005 -0.007 -0.007 -0.006 -0.006 -0.008 -0.006 -0.011 -0.006 -0.006 -0.006 -0.009 -0.013 -0.009 -0.009 0.008 0.001</array>
<array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.025 -0.025 -0.025 -0.025 -0.027 -0.027 -0.027 -0.027 -0.023 -0.028 -0.028 -0.028 -0.028 -0.032 -0.028 -0.028 0.072 0.001</array>
<array dataType="xsd:double" dictRef="v:coeffd" size="18">0.720 0.717 0.720 0.720 0.747 0.747 0.739 0.747 0.638 0.741 0.741 0.741 0.779 0.736 0.779 0.780 0.000 0.000</array>
<array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.689 0.687 0.689 0.688 0.714 0.715 0.705 0.715 0.604 0.707 0.708 0.707 0.742 0.692 0.742 0.743 0.080 0.003</array>
<list cmlx:templateRef="totals">
<scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.109</scalar>
<scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.356</scalar>
<scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.794</scalar>
<scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.329</scalar>
</list>
</module>
</property>
<property dictRef="cc:energies">
<module cmlx:templateRef="energies">
<scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-62.17374327</scalar>
<scalar dataType="xsd:double" dictRef="v:noEntropyEnergy" units="nonsi:electronvolt">-62.17600228</scalar>
<scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-62.17449627</scalar>
<scalar dataType="xsd:double" dictRef="cc:deltaEnergy" units="nonsi:electronvolt">0.9868272E-06</scalar>
<scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-2.2459</scalar>
</module>
</property>
</propertyList>
<molecule id="final">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">4.985133858</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">4.985133857745453</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">36.105517126</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
</crystal>
<atomArray>
<atom elementType="Ni" id="a1" x3="0.0000" xFract="0.0000" y3="0.0000" yFract="0.0000" z3="15.0000" zFract="0.41544897"/>
<atom elementType="Ni" id="a2" x3="2.49257" xFract="0.50000062" y3="0.0000" yFract="0.0000" z3="15.0000" zFract="0.41544897"/>
<atom elementType="Ni" id="a3" x3="1.24628" xFract="-0.00000113" y3="2.15863" yFract="0.50000086" z3="15.0000" zFract="0.41544897"/>
<atom elementType="Ni" id="a4" x3="3.73885" xFract="0.49999949" y3="2.15863" yFract="0.50000086" z3="15.0000" zFract="0.41544897"/>
<atom elementType="Ni" id="a5" x3="1.24628" xFract="0.16666621" y3="0.71954" yFract="0.16666618" z3="17.03517" zFract="0.47181626"/>
<atom elementType="Ni" id="a6" x3="3.73885" xFract="0.66666683" y3="0.71954" yFract="0.16666618" z3="17.03517" zFract="0.47181626"/>
<atom elementType="Ni" id="a7" x3="2.49257" xFract="0.16666709" y3="2.87817" yFract="0.66666704" z3="17.03517" zFract="0.47181626"/>
<atom elementType="Ni" id="a8" x3="4.98513" xFract="0.6666657" y3="2.87817" yFract="0.66666704" z3="17.03517" zFract="0.47181626"/>
<atom elementType="Ni" id="a9" x3="4.98423" xFract="0.83318609" y3="1.43879" yFract="0.33326519" z3="19.15617" zFract="0.53056074"/>
<atom elementType="Ni" id="a10" x3="2.49173" xFract="0.33249305" y3="1.44489" yFract="0.33467813" z3="19.05978" zFract="0.52789107"/>
<atom elementType="Ni" id="a11" x3="6.23592" xFract="0.83462111" y3="3.59439" yFract="0.83256422" z3="19.06035" zFract="0.52790686"/>
<atom elementType="Ni" id="a12" x3="3.73249" xFract="0.33246287" y3="3.59421" yFract="0.83252252" z3="19.05999" zFract="0.52789688"/>
<atom elementType="Ni" id="a13" x3="-0.00183" xFract="-0.00489196" y3="0.03907" yFract="0.00904974" z3="21.16937" zFract="0.58631953"/>
<atom elementType="Ni" id="a14" x3="2.48996" xFract="0.49932071" y3="0.00135" yFract="0.0003127" z3="21.01905" zFract="0.58215618"/>
<atom elementType="Ni" id="a15" x3="1.21142" xFract="-0.00493821" y3="2.14088" yFract="0.49588945" z3="21.16908" zFract="0.5863115"/>
<atom elementType="Ni" id="a16" x3="3.77001" xFract="0.508366" y3="2.14036" yFract="0.495769" z3="21.16882" zFract="0.5863043"/>
<atom elementType="O" id="a17" x3="2.49104" xFract="0.16622236" y3="2.87936" yFract="0.66694268" z3="22.51285" zFract="0.62352936"/>
<atom elementType="H" id="a18" x3="2.4891" xFract="0.16556683" y3="2.88166" yFract="0.66747543" z3="23.47801" zFract="0.65026101"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a2 a5" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a7" order="S"/>
<bond atomRefs2="a5 a7" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a8" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a10" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a12" order="S"/>
<bond atomRefs2="a8 a11" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a9 a12" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a16" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a10 a14" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
</bondArray>
<formula concise="HNi16O">
<atomArray count="1 16 1" elementType="H Ni O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">955.0938</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/16Ni.HO/h;;;;;;;;;;;;;;;;1H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/CRV:;;;;;;;;;;;;;;;;1.1/rA:18NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO3H/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;s6s8;s5s6s7s9;s8s9;s7s8s9s10s11;;s10s13;s10s13s14;s9s10s12s14s15;s15s16;s17;/rC:;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
</module>
</module>
