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         <module dictRef="cc:environment" id="environment">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
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               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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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                        z3="21.7248251"
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                  <bond atomRefs2="a127 a139" order="S"/>
                  <bond atomRefs2="a127 a160" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a157" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a142" order="S"/>
                  <bond atomRefs2="a127 a156" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a132" order="S"/>
                  <bond atomRefs2="a128 a134" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a130 a160" order="S"/>
                  <bond atomRefs2="a130 a156" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a143" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a145" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a156" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a135 a143" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a137 a153" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a152" order="S"/>
                  <bond atomRefs2="a139 a149" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a149" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a142 a152" order="S"/>
                  <bond atomRefs2="a142 a160" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a159" order="S"/>
                  <bond atomRefs2="a148 a155" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a153 a161" order="S"/>
                  <bond atomRefs2="a154 a162" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a160" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu160O">
                  <atomArray count="2 3 160 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10207.380800000023</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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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                        y3="1.41411999"
                        yFract="0.09724452"
                        z3="1.94323008"
                        zFract="0.08832864"/>
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                        x3="1.18236007"
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                        y3="11.88610006"
                        yFract="0.81736918"
                        z3="21.7248251"
                        zFract="0.98749205"/>
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                        id="a3"
                        x3="1.00460993"
                        xFract="0.06908382"
                        y3="3.85567996"
                        yFract="0.26514281"
                        z3="3.7445199"
                        zFract="0.17020545"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.04436443"
                        xFract="0.0030508"
                        y3="4.04993007"
                        yFract="0.27850077"
                        z3="1.5657499"
                        zFract="0.07117045"/>
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                        id="a5"
                        x3="10.90420007"
                        xFract="0.74984705"
                        y3="0.77918098"
                        yFract="0.05358179"
                        z3="1.78796992"
                        zFract="0.08127136"/>
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                        id="a6"
                        x3="12.13449998"
                        xFract="0.83445085"
                        y3="10.56000001"
                        yFract="0.72617751"
                        z3="1.7019101"
                        zFract="0.07735955"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.14409995"
                        xFract="0.69757739"
                        y3="3.34420997"
                        yFract="0.22997065"
                        z3="1.09505"
                        zFract="0.049775"/>
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                        id="a8"
                        x3="11.03310004"
                        xFract="0.75871109"
                        y3="7.06613005"
                        yFract="0.48591522"
                        z3="1.27417994"
                        zFract="0.05791727"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.43410004"
                        xFract="0.9238202"
                        y3="12.37680001"
                        yFract="0.85111305"
                        z3="0.52554194"
                        zFract="0.02388827"/>
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                        id="a10"
                        x3="12.78000005"
                        xFract="0.87883983"
                        y3="2.36421002"
                        yFract="0.16257918"
                        z3="1.7745299"
                        zFract="0.08066045"/>
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                        id="a11"
                        x3="12.17269995"
                        xFract="0.83707774"
                        y3="4.82737998"
                        yFract="0.33196352"
                        z3="1.58470994"
                        zFract="0.07203227"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.51030004"
                        xFract="0.99782704"
                        y3="10.12699999"
                        yFract="0.69640148"
                        z3="0.99258104"
                        zFract="0.04511732"/>
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                        id="a13"
                        x3="3.17788002"
                        xFract="0.21853267"
                        y3="13.19430006"
                        yFract="0.90732992"
                        z3="0.44680306"
                        zFract="0.02030923"/>
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                        id="a14"
                        x3="2.42974003"
                        xFract="0.16708547"
                        y3="3.13438999"
                        yFract="0.215542"
                        z3="1.86828004"
                        zFract="0.08492182"/>
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                        id="a15"
                        x3="2.12621003"
                        xFract="0.14621268"
                        y3="5.57748996"
                        yFract="0.38354619"
                        z3="1.89329998"
                        zFract="0.08605909"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.26800997"
                        xFract="0.15596381"
                        y3="9.66306993"
                        yFract="0.66449849"
                        z3="0.09623196"
                        zFract="0.00437418"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.22128003"
                        xFract="0.35905077"
                        y3="0.0638004"
                        yFract="0.00438735"
                        z3="1.13896002"
                        zFract="0.05177091"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.29668995"
                        xFract="0.29546966"
                        y3="10.99469998"
                        yFract="0.75607044"
                        z3="0.80177702"
                        zFract="0.03644441"/>
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                        id="a19"
                        x3="4.36567003"
                        xFract="0.3002132"
                        y3="4.78821007"
                        yFract="0.32926993"
                        z3="1.0865899"
                        zFract="0.04939045"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.35190001"
                        xFract="0.23049947"
                        y3="7.33033004"
                        yFract="0.50408341"
                        z3="0.46513698"
                        zFract="0.02114259"/>
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                        id="a21"
                        x3="6.36902995"
                        xFract="0.43797787"
                        y3="12.3114"
                        yFract="0.8466157"
                        z3="1.42694002"
                        zFract="0.06486091"/>
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                        id="a22"
                        x3="6.68888004"
                        xFract="0.45997294"
                        y3="2.08835005"
                        yFract="0.14360917"
                        z3="0.96047996"
                        zFract="0.04365818"/>
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                        id="a23"
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                        y3="6.62645995"
                        yFract="0.45568051"
                        z3="21.67214896"
                        zFract="0.98509768"/>
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                        id="a24"
                        x3="5.48233998"
                        xFract="0.37700303"
                        y3="8.71500006"
                        yFract="0.59930275"
                        z3="1.05778992"
                        zFract="0.04808136"/>
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                        id="a25"
                        x3="7.69546999"
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                        y3="14.35112703"
                        yFract="0.98688122"
                        z3="0.78594692"
                        zFract="0.03572486"/>
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                        id="a26"
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                        y3="11.99450003"
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                        xFract="0.4573488"
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                        z3="0.0874841"
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                        yFract="0.54848132"
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                        y3="12.88430007"
                        yFract="0.88601221"
                        z3="1.28561994"
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                        y3="9.58189007"
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                        z3="3.18496002"
                        zFract="0.14477091"/>
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                        id="a37"
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                        xFract="0.8254424"
                        y3="12.46349998"
                        yFract="0.85707513"
                        z3="3.56004"
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                        id="a38"
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                        id="a39"
                        x3="10.00699994"
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                        yFract="0.35828608"
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                        id="a40"
                        x3="11.04630001"
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                        y3="8.76435003"
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                        id="a41"
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                        y3="14.33398707"
                        yFract="0.98570256"
                        z3="2.14343998"
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                  <atom elementType="Cu"
                        id="a42"
                        x3="14.28440007"
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                        y3="11.97299998"
                        yFract="0.82334501"
                        z3="2.72650994"
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                  <atom elementType="Cu"
                        id="a43"
                        x3="13.07830006"
                        xFract="0.89935297"
                        y3="4.14780999"
                        yFract="0.28523166"
                        z3="3.78611002"
                        zFract="0.17209591"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.2695"
                        xFract="0.91250118"
                        y3="8.19002006"
                        yFract="0.56320155"
                        z3="2.06815004"
                        zFract="0.09400682"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.95424001"
                        xFract="0.20315366"
                        y3="0.60516796"
                        yFract="0.04161547"
                        z3="1.93017"
                        zFract="0.087735"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.06211995"
                        xFract="0.14180541"
                        y3="11.51010007"
                        yFract="0.79151286"
                        z3="1.90550998"
                        zFract="0.08661409"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.31888001"
                        xFract="0.22822879"
                        y3="5.11171002"
                        yFract="0.35151599"
                        z3="4.10392004"
                        zFract="0.18654182"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.10401995"
                        xFract="0.07591993"
                        y3="7.83333999"
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                        z3="1.39895998"
                        zFract="0.06358909"/>
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                        id="a49"
                        x3="4.18294002"
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                        y3="12.88120003"
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                        z3="2.63458008"
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                        id="a50"
                        x3="4.65584999"
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                        id="a51"
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                        y3="9.13445997"
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                        z3="3.58406004"
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                        id="a59"
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                  <bond atomRefs2="a91 a111" order="S"/>
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                  <bond atomRefs2="a96 a160" order="S"/>
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                  <bond atomRefs2="a97 a133" order="S"/>
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                  <bond atomRefs2="a97 a104" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a98 a100" order="S"/>
                  <bond atomRefs2="a98 a101" order="S"/>
                  <bond atomRefs2="a98 a102" order="S"/>
                  <bond atomRefs2="a98 a106" order="S"/>
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                  <bond atomRefs2="a99 a129" order="S"/>
                  <bond atomRefs2="a99 a141" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a106" order="S"/>
                  <bond atomRefs2="a100 a138" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a106" order="S"/>
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                  <bond atomRefs2="a102 a134" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a103 a125" order="S"/>
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                  <bond atomRefs2="a103 a104" order="S"/>
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                  <bond atomRefs2="a105 a133" order="S"/>
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                  <bond atomRefs2="a106 a129" order="S"/>
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                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a107 a113" order="S"/>
                  <bond atomRefs2="a107 a120" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
                  <bond atomRefs2="a107 a110" order="S"/>
                  <bond atomRefs2="a108 a111" order="S"/>
                  <bond atomRefs2="a108 a112" order="S"/>
                  <bond atomRefs2="a108 a154" order="S"/>
                  <bond atomRefs2="a108 a156" order="S"/>
                  <bond atomRefs2="a108 a123" order="S"/>
                  <bond atomRefs2="a108 a116" order="S"/>
                  <bond atomRefs2="a108 a158" order="S"/>
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                  <bond atomRefs2="a108 a110" order="S"/>
                  <bond atomRefs2="a109 a131" order="S"/>
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                  <bond atomRefs2="a109 a135" order="S"/>
                  <bond atomRefs2="a109 a143" order="S"/>
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                  <bond atomRefs2="a109 a132" order="S"/>
                  <bond atomRefs2="a109 a111" order="S"/>
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                  <bond atomRefs2="a110 a137" order="S"/>
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                  <bond atomRefs2="a110 a156" order="S"/>
                  <bond atomRefs2="a111 a122" order="S"/>
                  <bond atomRefs2="a111 a123" order="S"/>
                  <bond atomRefs2="a111 a120" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a111 a115" order="S"/>
                  <bond atomRefs2="a112 a156" order="S"/>
                  <bond atomRefs2="a112 a158" order="S"/>
                  <bond atomRefs2="a112 a130" order="S"/>
                  <bond atomRefs2="a112 a135" order="S"/>
                  <bond atomRefs2="a112 a132" order="S"/>
                  <bond atomRefs2="a113 a120" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a131" order="S"/>
                  <bond atomRefs2="a114 a143" order="S"/>
                  <bond atomRefs2="a115 a135" order="S"/>
                  <bond atomRefs2="a115 a143" order="S"/>
                  <bond atomRefs2="a116 a123" order="S"/>
                  <bond atomRefs2="a116 a158" order="S"/>
                  <bond atomRefs2="a116 a154" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a155" order="S"/>
                  <bond atomRefs2="a117 a123" order="S"/>
                  <bond atomRefs2="a117 a158" order="S"/>
                  <bond atomRefs2="a117 a159" order="S"/>
                  <bond atomRefs2="a118 a148" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a155" order="S"/>
                  <bond atomRefs2="a118 a158" order="S"/>
                  <bond atomRefs2="a119 a148" order="S"/>
                  <bond atomRefs2="a119 a151" order="S"/>
                  <bond atomRefs2="a119 a155" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a123 a158" order="S"/>
                  <bond atomRefs2="a124 a139" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a129" order="S"/>
                  <bond atomRefs2="a124 a138" order="S"/>
                  <bond atomRefs2="a124 a157" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a129" order="S"/>
                  <bond atomRefs2="a125 a134" order="S"/>
                  <bond atomRefs2="a125 a137" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a153" order="S"/>
                  <bond atomRefs2="a126 a132" order="S"/>
                  <bond atomRefs2="a126 a134" order="S"/>
                  <bond atomRefs2="a126 a137" order="S"/>
                  <bond atomRefs2="a126 a157" order="S"/>
                  <bond atomRefs2="a126 a156" order="S"/>
                  <bond atomRefs2="a127 a160" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a157" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a142" order="S"/>
                  <bond atomRefs2="a127 a156" order="S"/>
                  <bond atomRefs2="a127 a139" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a141" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a132" order="S"/>
                  <bond atomRefs2="a128 a134" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a130 a160" order="S"/>
                  <bond atomRefs2="a130 a156" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a131 a143" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a145" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a156" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a135 a143" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a137 a153" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a152" order="S"/>
                  <bond atomRefs2="a139 a149" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a149" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a142 a152" order="S"/>
                  <bond atomRefs2="a142 a160" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a159" order="S"/>
                  <bond atomRefs2="a148 a155" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a153 a161" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a157" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a160" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu160O">
                  <atomArray count="2 3 160 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10207.380800000023</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">1777.0000</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">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
               </module>
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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="Cu"
                        id="a1"
                        x3="0.603347"
                        xFract="0.04149025"
                        y3="1.41412"
                        yFract="0.09724452"
                        z3="1.94323"
                        zFract="0.08832864"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.18236"
                        xFract="0.08130712"
                        y3="11.8861"
                        yFract="0.81736918"
                        z3="21.724825"
                        zFract="0.98749205"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.00461"
                        xFract="0.06908382"
                        y3="3.85568"
                        yFract="0.26514281"
                        z3="3.74452"
                        zFract="0.17020545"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0443644"
                        xFract="0.0030508"
                        y3="4.04993"
                        yFract="0.27850077"
                        z3="1.56575"
                        zFract="0.07117045"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.9042"
                        xFract="0.74984705"
                        y3="0.779181"
                        yFract="0.05358179"
                        z3="1.78797"
                        zFract="0.08127136"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.1345"
                        xFract="0.83445085"
                        y3="10.5600"
                        yFract="0.72617751"
                        z3="1.70191"
                        zFract="0.07735955"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.1441"
                        xFract="0.69757739"
                        y3="3.34421"
                        yFract="0.22997065"
                        z3="1.09505"
                        zFract="0.049775"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.0331"
                        xFract="0.75871109"
                        y3="7.06613"
                        yFract="0.48591522"
                        z3="1.27418"
                        zFract="0.05791727"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.4341"
                        xFract="0.9238202"
                        y3="12.3768"
                        yFract="0.85111305"
                        z3="0.525542"
                        zFract="0.02388827"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.7800"
                        xFract="0.87883983"
                        y3="2.36421"
                        yFract="0.16257918"
                        z3="1.77453"
                        zFract="0.08066045"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.1727"
                        xFract="0.83707774"
                        y3="4.82738"
                        yFract="0.33196352"
                        z3="1.58471"
                        zFract="0.07203227"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.5103"
                        xFract="0.99782704"
                        y3="10.1270"
                        yFract="0.69640148"
                        z3="0.992581"
                        zFract="0.04511732"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.17788"
                        xFract="0.21853267"
                        y3="13.1943"
                        yFract="0.90732992"
                        z3="0.446803"
                        zFract="0.02030923"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.42974"
                        xFract="0.16708547"
                        y3="3.13439"
                        yFract="0.215542"
                        z3="1.86828"
                        zFract="0.08492182"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.12621"
                        xFract="0.14621268"
                        y3="5.57749"
                        yFract="0.38354619"
                        z3="1.8933"
                        zFract="0.08605909"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.26801"
                        xFract="0.15596381"
                        y3="9.66307"
                        yFract="0.66449849"
                        z3="0.096232"
                        zFract="0.00437418"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.22128"
                        xFract="0.35905077"
                        y3="0.0638004"
                        yFract="0.00438735"
                        z3="1.13896"
                        zFract="0.05177091"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.29669"
                        xFract="0.29546966"
                        y3="10.9947"
                        yFract="0.75607044"
                        z3="0.801777"
                        zFract="0.03644441"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.36567"
                        xFract="0.3002132"
                        y3="4.78821"
                        yFract="0.32926993"
                        z3="1.08659"
                        zFract="0.04939045"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.3519"
                        xFract="0.23049947"
                        y3="7.33033"
                        yFract="0.50408341"
                        z3="0.465137"
                        zFract="0.02114259"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.36903"
                        xFract="0.43797787"
                        y3="12.3114"
                        yFract="0.8466157"
                        z3="1.42694"
                        zFract="0.06486091"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.68888"
                        xFract="0.45997294"
                        y3="2.08835"
                        yFract="0.14360917"
                        z3="0.96048"
                        zFract="0.04365818"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.5616"
                        xFract="0.38245349"
                        y3="6.62646"
                        yFract="0.45568051"
                        z3="21.672149"
                        zFract="0.98509768"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.48234"
                        xFract="0.37700303"
                        y3="8.7150"
                        yFract="0.59930275"
                        z3="1.05779"
                        zFract="0.04808136"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.69547"
                        xFract="0.52919292"
                        y3="14.351127"
                        yFract="0.98688122"
                        z3="0.785947"
                        zFract="0.03572486"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.77658"
                        xFract="0.60353741"
                        y3="11.9945"
                        yFract="0.8248235"
                        z3="0.822212"
                        zFract="0.03737327"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.65072"
                        xFract="0.4573488"
                        y3="4.41266"
                        yFract="0.30344455"
                        z3="0.087484"
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         </module>
      </module>
   </module>
</module>
