<?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">6.4.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">19Mar24 (build Jun 10 2024 16:01:51) gamma-only</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.57599971"
                        zFract="0.49729758"/>
                  <atom elementType="N"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="9.73699705"
                        zFract="0.56462048"/>
                  <atom elementType="H"
                        id="a3"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.50120925"
                        zFract="0.43497357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="CHN">
                  <atomArray count="1 1 1" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">26.017400000000002</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.57599967"
                        zFract="0.49729758"/>
                  <atom elementType="N"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="9.73699702"
                        zFract="0.56462048"/>
                  <atom elementType="H"
                        id="a3"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.50120931"
                        zFract="0.43497357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="CHN">
                  <atomArray count="1 1 1" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">26.017400000000002</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0100</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">10.0000</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:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:xc_c">
                  <scalar dataType="xsd:string">1</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 C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">C N H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 14.001 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 5.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">1 1 1</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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="9">-22.9852 -14.9866 -9.0748 -8.9570 -8.9570 -1.1204 -1.1204 -0.3817 0.0286</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="9">2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="9"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="19"
                          units="nonsi2:ev.angstrom-1">0.000000 -0.000000 0.005819 -0.000000 0.000000 -0.001896 -0.000000 -0.000000 -0.003923 -0.053688 0.000000 0.012196 0.026222 0.000000 -0.008855 0.027466 0.000000 -0.003341 0.053655 0.000000 0.012294 -0.026487 0.000000 -0.009002 -0.027169 0.000000 -0.003292 0.000000 -0.053652 0.012305 -0.000000 0.026200 -0.008998 -0.000000 0.027452 -0.003307 0.000000 0.053654 0.012294 0.000000 -0.026489 -0.009002 -0.000000 -0.027165 -0.003292 0.000000 -0.000000 -1.595029 0.000000 0.000000 1.228920 -0.000000 -0.000000 0.366108 0.000000 0.000000 1.571433 -0.000000 -0.000000 -1.167058 -0.000000 -0.000000 -0.404376 0.025210 0.000000 0.012248 -0.012219 0.000000 -0.008390 -0.012991 0.000000 -0.003858 -0.025244 0.000000 0.012434 0.012068 0.000000 -0.008776 0.013176 0.000000 -0.003658 0.000000 0.025324 0.012587 -0.000000 -0.012399 -0.008846 0.000000 -0.012925 -0.003741 0.000000 -0.025244 0.012432 -0.000000 0.012063 -0.008777 0.000000 0.013180 -0.003655 -0.000000 -0.000000 1.164585 0.000000 0.000000 -1.146655 0.000000 -0.000000 -0.017930 0.000000 0.000000 -1.226456 -0.000000 -0.000000 1.215292 -0.000000 0.000000 0.011164 0.027078 0.000000 0.006430 -0.012978 0.000000 -0.004580 -0.014100 0.000000 -0.001850 -0.027056 0.000000 0.005752 0.012829 0.000000 -0.003608 0.014228 0.000000 -0.002144 0.000000 0.026966 0.005824 -0.000000 -0.012869 -0.003671 -0.000000 -0.014097 -0.002153 -0.000000 -0.027399 0.005870 0.000000 0.012212 -0.003629 0.000000 0.015187 -0.002240 0.000000 0.000000 0.401983 -0.000000 -0.000000 -0.019085 -0.000000 -0.000000 -0.382898 0.000000 0.000000 -0.367989 -0.000000 -0.000000 0.012873 -0.000000 -0.000000 0.355117</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5100"
                           xFract="0.50066667"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.4900"
                           xFract="0.49933333"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5100"
                           yFract="0.50066667"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.4900"
                           yFract="0.49933333"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5860"
                           zFract="0.49787747"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5660"
                           zFract="0.49671773"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
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                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
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                           xFract="0.50066667"
                           y3="7.5000"
                           yFract="0.5000"
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                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
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                  <formula concise="CHN">
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                  </formula>
                  <property dictRef="cml:molmass">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.4900"
                           xFract="0.49933333"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
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                  </property>
               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
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                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5100"
                           yFract="0.50066667"
                           z3="9.7370"
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                     <atom elementType="H"
                           id="a3"
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                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
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                  </property>
               </molecule>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.4900"
                           yFract="0.49933333"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
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               </molecule>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7470"
                           zFract="0.56520052"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7270"
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                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
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                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
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                           xFract="0.50066667"
                           y3="7.5000"
                           yFract="0.5000"
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                           zFract="0.43497361"/>
                  </atomArray>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
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                  </property>
               </molecule>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
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                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
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                     <atom elementType="H"
                           id="a3"
                           x3="7.4900"
                           xFract="0.49933333"
                           y3="7.5000"
                           yFract="0.5000"
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                  </atomArray>
                  <bondArray>
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                  <formula concise="CHN">
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                  </formula>
                  <property dictRef="cml:molmass">
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               </molecule>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5100"
                           yFract="0.50066667"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">26.017400000000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
                           zFract="0.56462065"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.4900"
                           yFract="0.49933333"
                           z3="7.50121"
                           zFract="0.43497361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  </bondArray>
                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
                  </formula>
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                     <scalar units="unit:dalton">26.017400000000002</scalar>
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               </molecule>
               <molecule id="calculation.position.19">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
                           zFract="0.4972976"/>
                     <atom elementType="N"
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                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.7370"
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                     <atom elementType="H"
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                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
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                  <bondArray>
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                  <formula concise="CHN">
                     <atomArray count="1 1 1" elementType="C H N"/>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
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                  <atomArray>
                     <atom elementType="C"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="8.5760"
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                     <atom elementType="N"
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                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
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                     <atom elementType="H"
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                           yFract="0.5000"
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-19.70237568</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-19.70237568</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-19.70237568</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.6831</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2363982E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.245207</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.5760"
                        zFract="0.4972976"/>
                  <atom elementType="N"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="9.7370"
                        zFract="0.56462065"/>
                  <atom elementType="H"
                        id="a3"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.49121"
                        zFract="0.43439374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="CHN">
                  <atomArray count="1 1 1" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">26.017400000000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
