<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-02-21T10:54:58.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.160435994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.160435993647007</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.320217517</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.290109"
                        xFract="0.0000"
                        y3="2.23453433"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.290109"
                        xFract="0.5000"
                        y3="2.23453433"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.580218"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.58021802"
                        xFract="0.66666667"
                        y3="1.48968954"
                        yFract="0.33333333"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.29010902"
                        xFract="0.66666667"
                        y3="3.72422387"
                        yFract="0.83333333"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.29010897"
                        xFract="0.16666667"
                        y3="3.72422387"
                        yFract="0.83333333"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.00000003"
                        xFract="0.16666667"
                        y3="1.48968954"
                        yFract="0.33333333"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.00000003"
                        xFract="0.33333333"
                        y3="2.97937912"
                        yFract="0.66666667"
                        z3="4.21347834"
                        zFract="0.1976283"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.29010897"
                        xFract="0.33333333"
                        y3="0.74484479"
                        yFract="0.16666667"
                        z3="4.21347834"
                        zFract="0.1976283"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.87032697"
                        xFract="0.83333333"
                        y3="0.74484479"
                        yFract="0.16666667"
                        z3="4.21347834"
                        zFract="0.1976283"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.58021797"
                        xFract="0.83333333"
                        y3="2.97937912"
                        yFract="0.66666667"
                        z3="4.21347834"
                        zFract="0.1976283"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32021752"
                        zFract="0.29644245"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.290109"
                        xFract="0.0000"
                        y3="2.23453433"
                        yFract="0.5000"
                        z3="6.32021752"
                        zFract="0.29644245"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.290109"
                        xFract="0.5000"
                        y3="2.23453433"
                        yFract="0.5000"
                        z3="6.32021752"
                        zFract="0.29644245"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.580218"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32021752"
                        zFract="0.29644245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                  <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/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;s3s4;s3s5;s2s6;s1s2s3s5s6s7;s6s7s8;s5s8s9;s5s10;s5s6s9s10s11;s10;s9s13;s9s10s12s13s14;s10s11s13s15;/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">176.0000</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|Cu|22Jun2005</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</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="600">-8.7064 -7.4636 -5.8598 -5.0514 -4.7809 -4.7809 -4.7809 -4.6682 -4.6682 -4.6682 -4.2932 -4.2932 -4.2932 -4.2633 -4.2633 -4.2633 -4.2264 -4.2264 -4.2264 -3.8578 -3.8578 -3.8578 -3.3236 -3.3236 -3.3236 -3.1308 -3.1308 -3.1308 -3.1264 -3.1100 -3.0306 -3.0306 -2.9866 -2.9866 -2.9774 -2.9774 -2.9774 -2.8648 -2.8648 -2.8392 -2.8187 -2.8187 -2.7906 -2.7906 -2.7906 -2.5460 -2.5460 -2.5460 -2.5010 -2.5010 -2.5010 -2.2930 -2.2930 -2.1902 -2.1902 -2.0933 -2.0933 -2.0933 -2.0049 -2.0049 -2.0049 -1.9478 -1.9478 -1.8199 -1.8199 -1.8198 -1.8034 -1.8034 -1.8034 -1.7814 -1.7814 -1.7269 -1.7268 -1.7268 -1.6727 -1.6727 -1.6727 -1.6107 -1.6107 -1.6107 -1.5947 -1.5947 -1.5947 -1.2920 -0.2131 -0.2081 -0.2081 -0.2081 0.7096 0.7096 0.7096 1.2610 1.2610 1.2610 1.5479 1.5479 1.5479 3.6693 3.9165 4.0825 4.0825 4.0825 4.8570 4.8570 4.8571 5.4481 5.8637 5.8637 5.8637 5.8813 7.1320 7.1320 7.1320 7.8621 8.3522 8.6773 8.6773 8.6774 9.3027 9.3027 -8.3944 -7.1647 -5.5880 -5.0761 -4.8444 -4.7507 -4.7035 -4.7035 -4.5746 -4.5746 -4.3920 -4.2331 -4.2331 -4.1973 -4.1791 -4.1791 -4.0653 -4.0500 -4.0500 -3.7925 -3.7925 -3.7849 -3.3766 -3.3766 -3.3054 -3.2585 -3.2077 -3.1233 -3.0833 -3.0833 -3.0782 -3.0192 -3.0192 -2.9652 -2.9429 -2.9417 -2.9416 -2.9282 -2.9200 -2.9182 -2.8957 -2.8957 -2.8081 -2.7691 -2.7532 -2.7532 -2.7222 -2.6220 -2.5298 -2.4671 -2.4671 -2.3611 -2.3464 -2.2647 -2.2280 -2.2280 -2.1779 -2.1675 -2.1602 -2.1490 -2.1490 -2.1083 -2.0757 -2.0757 -1.9488 -1.9122 -1.9114 -1.9114 -1.8767 -1.8702 -1.8486 -1.8486 -1.8372 -1.8236 -1.8236 -1.7756 -1.7555 -1.7405 -1.7405 -1.7330 -1.6848 -1.6612 -1.6612 -1.5555 -1.0045 -0.7797 -0.2491 -0.2490 0.4029 0.4029 0.4639 0.4810 1.5935 1.5935 2.6433 2.6433 2.7255 3.9277 4.2240 4.3904 4.3905 4.8210 5.2370 5.2371 5.5052 5.7477 6.0599 6.0599 6.1293 6.1395 7.5974 7.5974 7.6413 8.1523 8.3067 8.5875 8.5876 8.6309 8.8310 9.5941 -7.4968 -6.3321 -6.1918 -5.2941 -4.9013 -4.5388 -4.5388 -4.4232 -4.3529 -4.3465 -4.3465 -4.1191 -4.1191 -4.0685 -3.9389 -3.9388 -3.8628 -3.7453 -3.7452 -3.6092 -3.6091 -3.5872 -3.5770 -3.5101 -3.5101 -3.3809 -3.3462 -3.3399 -3.2684 -3.2684 -3.1901 -3.1845 -3.1845 -3.0603 -3.0361 -2.9902 -2.9502 -2.9068 -2.9068 -2.8597 -2.8310 -2.8310 -2.8172 -2.7881 -2.7843 -2.7790 -2.7790 -2.7139 -2.7139 -2.7038 -2.6622 -2.6232 -2.5947 -2.5436 -2.5107 -2.4759 -2.4759 -2.4668 -2.4579 -2.3309 -2.2769 -2.2392 -2.2392 -2.2161 -2.2026 -2.1743 -2.1743 -2.1578 -2.1224 -2.1127 -2.1127 -2.0412 -2.0272 -2.0178 -1.9527 -1.9301 -1.8659 -1.8659 -1.7625 -1.7508 -1.7508 -1.7455 -1.6628 -1.6628 -1.4979 -0.8277 -0.2681 -0.2681 0.1521 0.3533 0.3534 1.3923 1.7971 1.7971 1.8673 3.6582 3.9436 3.9436 4.7057 5.1441 5.4518 5.4519 5.9909 6.3272 6.3272 6.6458 6.6487 6.8971 6.9380 6.9380 7.9661 8.0428 8.0428 8.1602 8.4435 8.4436 8.6217 8.9368 8.9368 9.0236 -7.7879 -6.5951 -5.3739 -5.3739 -5.0969 -4.7953 -4.7953 -4.4836 -4.3199 -4.3109 -4.3007 -4.3007 -4.0460 -4.0460 -4.0150 -3.9420 -3.8526 -3.8526 -3.8403 -3.6723 -3.6723 -3.6461 -3.5592 -3.4322 -3.3933 -3.3765 -3.3765 -3.2820 -3.2155 -3.2155 -3.1782 -3.1509 -3.0693 -3.0181 -3.0084 -3.0084 -3.0064 -2.9479 -2.9479 -2.9372 -2.8691 -2.8676 -2.7963 -2.7744 -2.7744 -2.7299 -2.6593 -2.6593 -2.5802 -2.5792 -2.5792 -2.5747 -2.5469 -2.5370 -2.4830 -2.4736 -2.4562 -2.4376 -2.4376 -2.3948 -2.2195 -2.2126 -2.2126 -2.2051 -2.1530 -2.1530 -2.0635 -2.0620 -2.0475 -2.0475 -2.0375 -1.9419 -1.8756 -1.8756 -1.8553 -1.8452 -1.8452 -1.8161 -1.8144 -1.7368 -1.7368 -1.7278 -1.5847 -1.4811 -1.4811 -1.2484 -1.2484 -0.1200 0.0596 0.0596 1.4500 1.5153 1.9517 2.3955 2.3955 2.5044 3.0515 4.4464 4.6379 4.8382 4.8920 4.8920 5.4799 6.3469 6.4605 6.4605 6.6393 6.6794 7.0873 7.0873 7.4848 7.8276 7.8276 8.1037 8.1037 8.1081 8.7350 8.9294 9.1883 9.2822 -6.6664 -6.6664 -5.6175 -5.6175 -5.4897 -4.7722 -4.4461 -4.4461 -4.1786 -4.0877 -4.0339 -4.0231 -4.0231 -3.9716 -3.8042 -3.7848 -3.7505 -3.7205 -3.6974 -3.6929 -3.6929 -3.5439 -3.5416 -3.5138 -3.5138 -3.4676 -3.4626 -3.4626 -3.2956 -3.2621 -3.2022 -3.1987 -3.1987 -3.1556 -3.1424 -3.1282 -3.1281 -3.1120 -3.0629 -3.0629 -2.9376 -2.9376 -2.9250 -2.8619 -2.8521 -2.8317 -2.7907 -2.7907 -2.7708 -2.7601 -2.6620 -2.6620 -2.5192 -2.5115 -2.5115 -2.4780 -2.4780 -2.4253 -2.3620 -2.3513 -2.3513 -2.2805 -2.2521 -2.2079 -2.1702 -2.1702 -2.1554 -2.1022 -2.1022 -2.0463 -2.0463 -2.0167 -1.9746 -1.9746 -1.9570 -1.9570 -1.8986 -1.8729 -1.8321 -1.8279 -1.8121 -1.8121 -1.7586 -1.7473 -1.4132 -1.2017 -1.0537 -1.0537 -0.0020 0.9383 0.9383 1.7333 2.2558 2.6120 2.9969 2.9969 3.9503 4.5985 4.6526 4.6747 5.4946 5.4946 5.6370 5.8520 6.0595 6.0595 6.6936 6.8150 7.5409 7.5409 7.5531 7.6603 7.6879 7.6879 7.6981 8.7992 8.8711 9.2808 9.3665 9.6246</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96003 0.95105 0.95096 0.95096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00780 1.00778 -0.00195 -0.00195 -0.00049 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02235 1.02235 -0.03373 -0.00510 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.69277 0.05374 0.05374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21928 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="600">-8.7064 -7.4636 -5.8598 -5.0514 -4.7809 -4.7809 -4.7809 -4.6682 -4.6682 -4.6682 -4.2932 -4.2932 -4.2932 -4.2633 -4.2633 -4.2633 -4.2264 -4.2264 -4.2264 -3.8578 -3.8578 -3.8578 -3.3236 -3.3236 -3.3236 -3.1308 -3.1308 -3.1308 -3.1264 -3.1100 -3.0306 -3.0306 -2.9866 -2.9866 -2.9774 -2.9774 -2.9774 -2.8648 -2.8648 -2.8392 -2.8187 -2.8187 -2.7906 -2.7906 -2.7906 -2.5460 -2.5460 -2.5460 -2.5010 -2.5010 -2.5010 -2.2930 -2.2930 -2.1902 -2.1902 -2.0933 -2.0933 -2.0933 -2.0049 -2.0049 -2.0049 -1.9478 -1.9478 -1.8199 -1.8199 -1.8198 -1.8034 -1.8034 -1.8034 -1.7814 -1.7814 -1.7269 -1.7268 -1.7268 -1.6727 -1.6727 -1.6727 -1.6107 -1.6107 -1.6107 -1.5947 -1.5947 -1.5947 -1.2920 -0.2131 -0.2081 -0.2081 -0.2081 0.7096 0.7096 0.7096 1.2610 1.2610 1.2610 1.5479 1.5479 1.5479 3.6693 3.9165 4.0825 4.0825 4.0825 4.8570 4.8570 4.8571 5.4481 5.8637 5.8637 5.8637 5.8813 7.1320 7.1320 7.1320 7.8621 8.3522 8.6773 8.6773 8.6774 9.3027 9.3027 -8.3944 -7.1647 -5.5880 -5.0761 -4.8444 -4.7507 -4.7035 -4.7035 -4.5746 -4.5746 -4.3920 -4.2331 -4.2331 -4.1973 -4.1791 -4.1791 -4.0653 -4.0500 -4.0500 -3.7925 -3.7925 -3.7849 -3.3766 -3.3766 -3.3054 -3.2585 -3.2077 -3.1233 -3.0833 -3.0833 -3.0782 -3.0192 -3.0192 -2.9652 -2.9429 -2.9417 -2.9416 -2.9282 -2.9200 -2.9182 -2.8957 -2.8957 -2.8081 -2.7691 -2.7532 -2.7532 -2.7222 -2.6220 -2.5298 -2.4671 -2.4671 -2.3611 -2.3464 -2.2647 -2.2280 -2.2280 -2.1779 -2.1675 -2.1602 -2.1490 -2.1490 -2.1083 -2.0757 -2.0757 -1.9488 -1.9122 -1.9114 -1.9114 -1.8767 -1.8702 -1.8486 -1.8486 -1.8372 -1.8236 -1.8236 -1.7756 -1.7555 -1.7405 -1.7405 -1.7330 -1.6848 -1.6612 -1.6612 -1.5555 -1.0045 -0.7797 -0.2491 -0.2490 0.4029 0.4029 0.4639 0.4810 1.5935 1.5935 2.6433 2.6433 2.7255 3.9277 4.2240 4.3904 4.3905 4.8210 5.2370 5.2371 5.5052 5.7477 6.0599 6.0599 6.1293 6.1395 7.5974 7.5974 7.6413 8.1523 8.3067 8.5875 8.5876 8.6309 8.8310 9.5941 -7.4968 -6.3321 -6.1918 -5.2941 -4.9013 -4.5388 -4.5388 -4.4232 -4.3529 -4.3465 -4.3465 -4.1191 -4.1191 -4.0685 -3.9389 -3.9388 -3.8628 -3.7453 -3.7452 -3.6092 -3.6091 -3.5872 -3.5770 -3.5101 -3.5101 -3.3809 -3.3462 -3.3399 -3.2684 -3.2684 -3.1901 -3.1845 -3.1845 -3.0603 -3.0361 -2.9902 -2.9502 -2.9068 -2.9068 -2.8597 -2.8310 -2.8310 -2.8172 -2.7881 -2.7843 -2.7790 -2.7790 -2.7139 -2.7139 -2.7038 -2.6622 -2.6232 -2.5947 -2.5436 -2.5107 -2.4759 -2.4759 -2.4668 -2.4579 -2.3309 -2.2769 -2.2392 -2.2392 -2.2161 -2.2026 -2.1743 -2.1743 -2.1578 -2.1224 -2.1127 -2.1127 -2.0412 -2.0272 -2.0178 -1.9527 -1.9301 -1.8659 -1.8659 -1.7625 -1.7508 -1.7508 -1.7455 -1.6628 -1.6628 -1.4979 -0.8277 -0.2681 -0.2681 0.1521 0.3533 0.3534 1.3923 1.7971 1.7971 1.8673 3.6582 3.9436 3.9436 4.7057 5.1441 5.4518 5.4519 5.9909 6.3272 6.3272 6.6458 6.6487 6.8971 6.9380 6.9380 7.9661 8.0428 8.0428 8.1602 8.4436 8.4436 8.6217 8.9368 8.9368 9.0236 -7.7879 -6.5951 -5.3739 -5.3739 -5.0969 -4.7953 -4.7953 -4.4836 -4.3199 -4.3109 -4.3007 -4.3007 -4.0460 -4.0460 -4.0150 -3.9420 -3.8526 -3.8526 -3.8403 -3.6723 -3.6723 -3.6461 -3.5592 -3.4322 -3.3933 -3.3765 -3.3765 -3.2820 -3.2155 -3.2155 -3.1782 -3.1509 -3.0693 -3.0181 -3.0084 -3.0084 -3.0064 -2.9479 -2.9479 -2.9372 -2.8691 -2.8676 -2.7963 -2.7744 -2.7744 -2.7299 -2.6593 -2.6593 -2.5802 -2.5792 -2.5792 -2.5747 -2.5469 -2.5370 -2.4830 -2.4736 -2.4562 -2.4376 -2.4376 -2.3948 -2.2195 -2.2126 -2.2126 -2.2051 -2.1530 -2.1530 -2.0635 -2.0620 -2.0475 -2.0475 -2.0375 -1.9419 -1.8756 -1.8756 -1.8553 -1.8452 -1.8452 -1.8161 -1.8144 -1.7368 -1.7368 -1.7278 -1.5847 -1.4811 -1.4811 -1.2484 -1.2484 -0.1200 0.0596 0.0596 1.4500 1.5153 1.9517 2.3955 2.3955 2.5044 3.0515 4.4464 4.6379 4.8382 4.8920 4.8920 5.4799 6.3469 6.4605 6.4605 6.6393 6.6794 7.0873 7.0873 7.4848 7.8276 7.8276 8.1037 8.1037 8.1081 8.7350 8.9294 9.1883 9.2822 -6.6664 -6.6664 -5.6175 -5.6175 -5.4897 -4.7722 -4.4461 -4.4461 -4.1786 -4.0877 -4.0339 -4.0231 -4.0231 -3.9716 -3.8042 -3.7848 -3.7505 -3.7205 -3.6974 -3.6929 -3.6929 -3.5439 -3.5416 -3.5138 -3.5138 -3.4676 -3.4626 -3.4626 -3.2956 -3.2621 -3.2022 -3.1987 -3.1987 -3.1556 -3.1424 -3.1282 -3.1281 -3.1120 -3.0629 -3.0629 -2.9376 -2.9376 -2.9250 -2.8619 -2.8521 -2.8317 -2.7907 -2.7907 -2.7708 -2.7601 -2.6620 -2.6620 -2.5192 -2.5115 -2.5115 -2.4780 -2.4780 -2.4253 -2.3620 -2.3513 -2.3513 -2.2805 -2.2521 -2.2079 -2.1702 -2.1702 -2.1554 -2.1022 -2.1022 -2.0463 -2.0463 -2.0167 -1.9746 -1.9746 -1.9570 -1.9570 -1.8986 -1.8729 -1.8321 -1.8279 -1.8121 -1.8121 -1.7586 -1.7473 -1.4132 -1.2017 -1.0537 -1.0537 -0.0020 0.9383 0.9383 1.7333 2.2558 2.6120 2.9969 2.9969 3.9503 4.5985 4.6526 4.6747 5.4946 5.4946 5.6370 5.8520 6.0595 6.0595 6.6936 6.8150 7.5409 7.5409 7.5531 7.6603 7.6879 7.6879 7.6981 8.7992 8.8711 9.2808 9.3665 9.6246</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96003 0.95105 0.95096 0.95096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00780 1.00778 -0.00195 -0.00195 -0.00049 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02235 1.02235 -0.03373 -0.00510 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.69276 0.05374 0.05374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21928 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="48"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="28"
                          units="nonsi2:ev.angstrom-1">-0.000000 0.000000 1.866328 -0.000000 -0.000000 1.866328 -0.000000 -0.000000 1.866328 -0.000000 -0.000000 1.866328 -0.000000 0.000000 -0.015869 0.000000 0.000000 -0.015869 0.000000 -0.000000 -0.015869 -0.000000 0.000000 -0.015869 -0.000000 -0.000000 -0.113880 -0.000000 0.000000 -0.113880 -0.000000 0.000000 -0.113880 -0.000000 -0.000000 -0.113880 0.000000 0.000000 -1.736579 0.000000 0.000000 -1.736579 0.000000 0.000000 -1.736579 0.000000 0.000000 -1.736579 -0.000000 0.000000 0.028430 -0.000000 0.000000 0.028430 -0.000000 0.000000 0.028430 -0.000000 0.000000 0.028430 0.000000 -0.000000 0.070538 0.000000 -0.000000 0.070538 0.000000 -0.000000 0.070538 -0.000000 -0.000000 0.070538 0.000000 -0.000000 -0.086220 0.000000 -0.000000 -0.086220 0.000000 -0.000000 -0.086220 0.000000 -0.000000 -0.086220 0.000000 0.000000 -0.012748 -0.000000 0.000000 -0.012748 0.000000 -0.000000 -0.012748 0.000000 0.000000 -0.012748 -0.000000 0.000000 0.060695 -0.000000 -0.000000 0.060695 -0.000000 -0.000000 0.060695 -0.000000 -0.000000 0.060695 0.000000 0.000000 0.040884 0.000000 0.000000 0.040884 0.000000 0.000000 0.040884 0.000000 0.000000 0.040884 0.000000 0.000000 -0.088624 0.000000 -0.000000 -0.088624 0.000000 -0.000000 -0.088624 0.000000 0.000000 -0.088624 -0.000000 0.000000 -0.012955 -0.000000 -0.000000 -0.012955 0.000000 0.000000 -0.012955 0.000000 0.000000 -0.012955 0.000000 0.000000 0.060653 0.000000 -0.000000 0.060653 0.000000 0.000000 0.060653 0.000000 0.000000 0.060653 -0.000000 0.000000 0.040841 -0.000000 -0.000000 0.040841 -0.000000 -0.000000 0.040841 0.000000 -0.000000 0.040841 -0.000000 0.000000 -0.088649 -0.000000 0.000000 -0.088649 0.000000 -0.000000 -0.088649 0.000000 0.000000 -0.088649 0.000000 -0.000000 -0.012845 -0.000000 -0.000000 -0.012845 -0.000000 -0.000000 -0.012845 -0.000000 -0.000000 -0.012845 -0.000000 -0.000000 0.060548 0.000000 0.000000 0.060548 -0.000000 0.000000 0.060548 -0.000000 0.000000 0.060548 0.000000 0.000000 0.040736 0.000000 0.000000 0.040736 0.000000 0.000000 0.040736 0.000000 0.000000 0.040736 0.000000 0.000000 -0.088713 0.000000 0.000000 -0.088713 0.000000 0.000000 -0.088713 0.000000 0.000000 -0.088713 -0.000000 -0.000000 -0.012571 -0.000000 -0.000000 -0.012571 0.000000 0.000000 -0.012571 -0.000000 -0.000000 -0.012571 -0.000000 0.000000 0.060337 0.000000 0.000000 0.060337 -0.000000 0.000000 0.060337 -0.000000 -0.000000 0.060337 -0.000000 0.000000 0.040521 -0.000000 0.000000 0.040521 0.000000 -0.000000 0.040521 0.000000 0.000000 0.040521 0.000000 -0.000000 -0.088848 -0.000000 -0.000000 -0.088848 0.000000 -0.000000 -0.088848 -0.000000 -0.000000 -0.088848 0.000000 -0.000000 -0.012010 -0.000000 0.000000 -0.012010 -0.000000 0.000000 -0.012010 0.000000 -0.000000 -0.012010 -0.000000 0.000000 0.060084 0.000000 0.000000 0.060084 0.000000 -0.000000 0.060084 -0.000000 0.000000 0.060084 -0.000000 -0.000000 0.040259 -0.000000 -0.000000 0.040259 -0.000000 -0.000000 0.040259 -0.000000 0.000000 0.040259 0.000000 -0.000000 -0.088985 0.000000 0.000000 -0.088985 0.000000 -0.000000 -0.088985 0.000000 0.000000 -0.088985 0.000000 -0.000000 -0.011358 -0.000000 0.000000 -0.011358 -0.000000 0.000000 -0.011358 0.000000 0.000000 -0.011358 0.000000 -0.000000 0.060628 0.000000 -0.000000 0.060628 0.000000 -0.000000 0.060628 -0.000000 -0.000000 0.060628 -0.000000 -0.000000 0.040821 -0.000000 -0.000000 0.040821 0.000000 -0.000000 0.040821 -0.000000 -0.000000 0.040821 -0.000000 0.000000 -0.088599 -0.000000 0.000000 -0.088599 -0.000000 0.000000 -0.088599 -0.000000 0.000000 -0.088599 0.000000 0.000000 -0.012850 -0.000000 0.000000 -0.012850 -0.000000 -0.000000 -0.012850 0.000000 0.000000 -0.012850 -0.000000 0.000000 0.060599 0.000000 -0.000000 0.060599 -0.000000 0.000000 0.060599 0.000000 0.000000 0.060599 0.000000 0.000000 0.040789 0.000000 0.000000 0.040789 0.000000 0.000000 0.040789 0.000000 0.000000 0.040789 0.000000 -0.000000 -0.088695 0.000000 0.000000 -0.088695 0.000000 0.000000 -0.088695 0.000000 0.000000 -0.088695 -0.000000 -0.000000 -0.012693 0.000000 0.000000 -0.012693 -0.000000 -0.000000 -0.012693 -0.000000 -0.000000 -0.012693 0.000000 0.000000 0.060532 0.000000 0.000000 0.060532 -0.000000 0.000000 0.060532 -0.000000 0.000000 0.060532 0.000000 -0.000000 0.040711 0.000000 -0.000000 0.040711 0.000000 -0.000000 0.040711 0.000000 -0.000000 0.040711 0.000000 -0.000000 -0.088844 0.000000 -0.000000 -0.088844 0.000000 -0.000000 -0.088844 0.000000 -0.000000 -0.088844 -0.000000 -0.000000 -0.012398 -0.000000 -0.000000 -0.012398 -0.000000 -0.000000 -0.012398 0.000000 -0.000000 -0.012398 0.000000 -0.000000 0.060408 -0.000000 -0.000000 0.060408 0.000000 -0.000000 0.060408 -0.000000 -0.000000 0.060408 0.000000 0.000000 0.040565 0.000000 -0.000000 0.040565 0.000000 -0.000000 0.040565 -0.000000 0.000000 0.040565 0.000000 0.000000 -0.089222 0.000000 0.000000 -0.089222 0.000000 0.000000 -0.089222 -0.000000 0.000000 -0.089222 0.000000 0.000000 -0.011751 -0.000000 0.000000 -0.011751 -0.000000 -0.000000 -0.011751 0.000000 0.000000 -0.011751 -0.000000 0.000000 0.060664 -0.000000 -0.000000 0.060664 0.000000 -0.000000 0.060664 0.000000 0.000000 0.060664 -0.000000 0.000000 0.040698 -0.000000 0.000000 0.040698 -0.000000 0.000000 0.040698 -0.000000 0.000000 0.040698 -0.000000 0.000000 -0.089492 -0.000000 0.000000 -0.089492 -0.000000 0.000000 -0.089492 -0.000000 0.000000 -0.089492 0.000000 -0.000000 -0.011871 0.000000 -0.000000 -0.011871 0.000000 -0.000000 -0.011871 0.000000 -0.000000 -0.011871 -0.000000 -0.000000 0.060642 -0.000000 0.000000 0.060642 -0.000000 0.000000 0.060642 -0.000000 -0.000000 0.060642 -0.000000 0.000000 0.040693 -0.000000 0.000000 0.040693 -0.000000 0.000000 0.040693 -0.000000 0.000000 0.040693 -0.000000 -0.000000 -0.090517 -0.000000 0.000000 -0.090517 -0.000000 -0.000000 -0.090517 -0.000000 0.000000 -0.090517 0.000000 -0.000000 -0.010818 0.000000 0.000000 -0.010818 0.000000 -0.000000 -0.010818 0.000000 -0.000000 -0.010818 -0.000000 0.000000 0.060831 -0.000000 0.000000 0.060831 0.000000 0.000000 0.060831 0.000000 0.000000 0.060831 0.000000 -0.000000 0.040482 0.000000 -0.000000 0.040482 0.000000 -0.000000 0.040482 0.000000 -0.000000 0.040482 0.000000 -0.000000 -0.091917 -0.000000 -0.000000 -0.091917 -0.000000 -0.000000 -0.091917 0.000000 -0.000000 -0.091917 -0.000000 0.000000 -0.009396 0.000000 -0.000000 -0.009396 0.000000 -0.000000 -0.009396 -0.000000 0.000000 -0.009396 -0.000000 -0.000000 0.061168 -0.000000 0.000000 0.061168 -0.000000 0.000000 0.061168 -0.000000 -0.000000 0.061168 0.000000 -0.000000 0.040609 -0.000000 -0.000000 0.040609 0.000000 -0.000000 0.040609 0.000000 -0.000000 0.040609 -0.000000 -0.000000 -0.095958 0.000000 0.000000 -0.095958 0.000000 0.000000 -0.095958 0.000000 -0.000000 -0.095958 0.000000 0.000000 -0.005820 -0.000000 -0.000000 -0.005820 0.000000 0.000000 -0.005820 0.000000 0.000000 -0.005820 0.000000 -0.000000 0.061519 0.000000 0.000000 0.061519 -0.000000 -0.000000 0.061519 -0.000000 -0.000000 0.061519 0.000000 0.000000 0.040469 0.000000 0.000000 0.040469 0.000000 -0.000000 0.040469 0.000000 0.000000 0.040469 0.000000 0.000000 -0.103069 0.000000 0.000000 -0.103069 0.000000 0.000000 -0.103069 0.000000 0.000000 -0.103069 -0.000000 0.000000 0.001082 -0.000000 -0.000000 0.001082 0.000000 -0.000000 0.001082 -0.000000 0.000000 0.001082 0.000000 -0.000000 0.061830 0.000000 -0.000000 0.061830 0.000000 0.000000 0.061830 0.000000 -0.000000 0.061830 -0.000000 0.000000 0.039612 -0.000000 -0.000000 0.039612 -0.000000 -0.000000 0.039612 -0.000000 0.000000 0.039612 -0.000000 0.000000 -0.118385 -0.000000 0.000000 -0.118385 -0.000000 0.000000 -0.118385 -0.000000 -0.000000 -0.118385 -0.000000 0.000000 0.016944 -0.000000 -0.000000 0.016944 -0.000000 -0.000000 0.016944 0.000000 0.000000 0.016944 -0.000000 -0.000000 0.061765 -0.000000 -0.000000 0.061765 -0.000000 -0.000000 0.061765 -0.000000 -0.000000 0.061765 0.000000 0.000000 0.040323 0.000000 -0.000000 0.040323 0.000000 -0.000000 0.040323 0.000000 0.000000 0.040323 -0.000000 0.000000 -0.109319 -0.000000 0.000000 -0.109319 0.000000 0.000000 -0.109319 0.000000 0.000000 -0.109319 0.000000 0.000000 0.007231 -0.000000 0.000000 0.007231 0.000000 -0.000000 0.007231 0.000000 0.000000 0.007231 -0.000000 -0.000000 0.061838 -0.000000 0.000000 0.061838 -0.000000 -0.000000 0.061838 -0.000000 -0.000000 0.061838 0.000000 0.000000 0.036306 0.000000 0.000000 0.036306 -0.000000 0.000000 0.036306 0.000000 0.000000 0.036306 0.000000 0.000000 -0.101555 -0.000000 0.000000 -0.101555 -0.000000 0.000000 -0.101555 0.000000 0.000000 -0.101555 0.000000 -0.000000 0.003410 0.000000 -0.000000 0.003410 0.000000 0.000000 0.003410 0.000000 -0.000000 0.003410 -0.000000 -0.000000 0.061087 0.000000 -0.000000 0.061087 0.000000 -0.000000 0.061087 0.000000 0.000000 0.061087 0.000000 0.000000 0.024651 0.000000 -0.000000 0.024651 0.000000 -0.000000 0.024651 0.000000 -0.000000 0.024651 0.000000 -0.000000 -0.077534 0.000000 -0.000000 -0.077534 -0.000000 -0.000000 -0.077534 -0.000000 -0.000000 -0.077534 0.000000 0.000000 -0.008204 -0.000000 -0.000000 -0.008204 -0.000000 0.000000 -0.008204 0.000000 0.000000 -0.008204 -0.000000 0.000000 0.060500 -0.000000 0.000000 0.060500 -0.000000 0.000000 0.060500 -0.000000 0.000000 0.060500 0.000000 0.000000 0.000142 0.000000 -0.000000 0.000142 0.000000 0.000000 0.000142 -0.000000 0.000000 0.000142 0.000000 0.000000 -0.029600 0.000000 0.000000 -0.029600 0.000000 0.000000 -0.029600 -0.000000 0.000000 -0.029600 0.000000 -0.000000 -0.031042 -0.000000 -0.000000 -0.031042 0.000000 -0.000000 -0.031042 0.000000 -0.000000 -0.031042 -0.000000 -0.000000 0.059935 -0.000000 -0.000000 0.059935 0.000000 -0.000000 0.059935 0.000000 0.000000 0.059935 -0.000000 -0.000000 -0.050263 -0.000000 0.000000 -0.050263 -0.000000 -0.000000 -0.050263 -0.000000 -0.000000 -0.050263 -0.000000 -0.000000 0.064977 -0.000000 -0.000000 0.064977 -0.000000 -0.000000 0.064977 -0.000000 -0.000000 0.064977 -0.000000 0.000000 -0.074650 0.000000 0.000000 -0.074650 -0.000000 0.000000 -0.074650 0.000000 0.000000 -0.074650 -0.000000 0.000000 0.061292 -0.000000 0.000000 0.061292 -0.000000 0.000000 0.061292 -0.000000 -0.000000 0.061292 0.000000 -0.000000 -0.015090 0.000000 0.000000 -0.015090 0.000000 -0.000000 -0.015090 -0.000000 -0.000000 -0.015090 0.000000 -0.000000 -0.001588 -0.000000 0.000000 -0.001588 0.000000 -0.000000 -0.001588 0.000000 -0.000000 -0.001588 0.000000 0.000000 -0.044615 0.000000 0.000000 -0.044615 0.000000 0.000000 -0.044615 0.000000 0.000000 -0.044615 0.000000 0.000000 0.061258 0.000000 0.000000 0.061258 -0.000000 0.000000 0.061258 -0.000000 0.000000 0.061258 0.000000 0.000000 -0.017447 -0.000000 -0.000000 -0.017447 0.000000 0.000000 -0.017447 -0.000000 0.000000 -0.017447 0.000000 -0.000000 -0.000655 0.000000 0.000000 -0.000655 -0.000000 0.000000 -0.000655 0.000000 -0.000000 -0.000655 0.000000 -0.000000 -0.043156 -0.000000 -0.000000 -0.043156 -0.000000 -0.000000 -0.043156 0.000000 0.000000 -0.043156 -0.000000 0.000000 0.061060 -0.000000 0.000000 0.061060 0.000000 -0.000000 0.061060 -0.000000 0.000000 0.061060 0.000000 -0.000000 -0.025913 0.000000 -0.000000 -0.025913 0.000000 -0.000000 -0.025913 0.000000 -0.000000 -0.025913 0.000000 -0.000000 0.001321 0.000000 -0.000000 0.001321 0.000000 0.000000 0.001321 0.000000 -0.000000 0.001321 -0.000000 0.000000 -0.036468 -0.000000 0.000000 -0.036468 0.000000 -0.000000 -0.036468 -0.000000 0.000000 -0.036468 0.000000 -0.000000 0.061380 0.000000 -0.000000 0.061380 0.000000 0.000000 0.061380 -0.000000 -0.000000 0.061380 -0.000000 0.000000 -0.042538 -0.000000 0.000000 -0.042538 -0.000000 0.000000 -0.042538 -0.000000 0.000000 -0.042538 -0.000000 0.000000 0.003304 -0.000000 0.000000 0.003304 -0.000000 0.000000 0.003304 0.000000 0.000000 0.003304 -0.000000 -0.000000 -0.022146 0.000000 0.000000 -0.022146 0.000000 0.000000 -0.022146 -0.000000 -0.000000 -0.022146 -0.000000 0.000000 0.057377 -0.000000 0.000000 0.057377 0.000000 0.000000 0.057377 -0.000000 0.000000 0.057377 0.000000 -0.000000 -0.082162 0.000000 -0.000000 -0.082162 0.000000 -0.000000 -0.082162 0.000000 -0.000000 -0.082162 -0.000000 0.000000 0.000556 -0.000000 -0.000000 0.000556 0.000000 -0.000000 0.000556 0.000000 -0.000000 0.000556 0.000000 -0.000000 0.024230 0.000000 0.000000 0.024230 0.000000 -0.000000 0.024230 -0.000000 -0.000000 0.024230 0.000000 -0.000000 0.061177 0.000000 -0.000000 0.061177 0.000000 -0.000000 0.061177 0.000000 -0.000000 0.061177 -0.000000 0.000000 -0.059345 -0.000000 0.000000 -0.059345 -0.000000 0.000000 -0.059345 0.000000 0.000000 -0.059345 -0.000000 0.000000 0.001966 -0.000000 0.000000 0.001966 -0.000000 -0.000000 0.001966 -0.000000 0.000000 0.001966 -0.000000 0.000000 -0.003798 0.000000 0.000000 -0.003798 0.000000 0.000000 -0.003798 -0.000000 0.000000 -0.003798</matrix>
               </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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="16">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="16">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="16">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="16">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-6.36929360</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-6.37212262</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-6.37023661</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0730</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2953379E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.160435994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.160435993647007</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.320217517</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.29011"
                        xFract="-0.00000068"
                        y3="2.23453"
                        yFract="0.49999903"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.29011"
                        xFract="0.49999971"
                        y3="2.23453"
                        yFract="0.49999903"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.58022"
                        xFract="0.50000039"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.58022"
                        xFract="0.6666671"
                        y3="1.48969"
                        yFract="0.33333343"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.29011"
                        xFract="0.66666643"
                        y3="3.72422"
                        yFract="0.83333246"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.29011"
                        xFract="0.16666604"
                        y3="3.72422"
                        yFract="0.83333246"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-0.0000"
                        xFract="0.16666672"
                        y3="1.48969"
                        yFract="0.33333343"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.0000"
                        xFract="0.33333343"
                        y3="2.97938"
                        yFract="0.66666687"
                        z3="4.18378"
                        zFract="0.19623533"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.29011"
                        xFract="0.33333299"
                        y3="0.74484"
                        yFract="0.1666656"
                        z3="4.18378"
                        zFract="0.19623533"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.87033"
                        xFract="0.83333338"
                        y3="0.74484"
                        yFract="0.1666656"
                        z3="4.18378"
                        zFract="0.19623533"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.58022"
                        xFract="0.83333382"
                        y3="2.97938"
                        yFract="0.66666687"
                        z3="4.18378"
                        zFract="0.19623533"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.27019"
                        zFract="0.29409597"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.29011"
                        xFract="-0.00000068"
                        y3="2.23453"
                        yFract="0.49999903"
                        z3="6.27019"
                        zFract="0.29409597"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.29011"
                        xFract="0.49999971"
                        y3="2.23453"
                        yFract="0.49999903"
                        z3="6.27019"
                        zFract="0.29409597"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.58022"
                        xFract="0.50000039"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.27019"
                        zFract="0.29409597"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                  <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/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;s3s4;s3s5;s2s6;s1s2s3s5s6s7;s6s7s8;s5s8s9;s5s10;s5s6s9s10s11;s10;s9s13;s9s10s12s13s14;s10s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
