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                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
               </bondArray>
               <formula concise="HFe54N">
                  <atomArray count="1 54 1" elementType="H Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3029.6366999999973</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">-.2E-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">438.0000</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="3">PAW_PBE Fe 06Sep2000|PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Fe N H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">55.85 14.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">8.00 5.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">54 1 1</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">8.48793213973805</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.48793213973805</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.07327678311504</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="Fe"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="1.41465536"
                        xFract="0.16666667"
                        y3="1.41465536"
                        yFract="0.16666667"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="1.43014064"
                        xFract="0.16849105"
                        y3="1.43000809"
                        yFract="0.16847544"
                        z3="4.29050403"
                        zFract="0.19437549"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="-0.00108159"
                        xFract="-0.00012743"
                        y3="-0.00084747"
                        yFract="-0.00009984"
                        z3="5.60861434"
                        zFract="0.2540907"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="1.32065834"
                        xFract="0.15559247"
                        y3="1.32039091"
                        yFract="0.15556096"
                        z3="7.23121978"
                        zFract="0.32760065"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.82931071"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="1.41465536"
                        xFract="0.16666667"
                        y3="4.24396607"
                        yFract="0.5000"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.82931071"
                        yFract="0.33333333"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="1.42199885"
                        xFract="0.16753184"
                        y3="4.24387023"
                        yFract="0.49998871"
                        z3="4.31270445"
                        zFract="0.19538125"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.00017003"
                        xFract="0.00002003"
                        y3="2.82532841"
                        yFract="0.33286416"
                        z3="5.76941816"
                        zFract="0.2613757"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="1.41398891"
                        xFract="0.16658815"
                        y3="4.2444193"
                        yFract="0.5000534"
                        z3="7.18350702"
                        zFract="0.32543909"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.65862143"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="1.41465536"
                        xFract="0.16666667"
                        y3="7.07327678"
                        yFract="0.83333333"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.65862143"
                        yFract="0.66666667"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="1.42989225"
                        xFract="0.16846179"
                        y3="7.05763203"
                        yFract="0.83149016"
                        z3="4.29046605"
                        zFract="0.19437377"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="-0.00054409"
                        xFract="-0.0000641"
                        y3="5.66220102"
                        yFract="0.66708839"
                        z3="5.76940453"
                        zFract="0.26137508"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="1.31830555"
                        xFract="0.15531528"
                        y3="7.16746159"
                        yFract="0.84442965"
                        z3="7.23131363"
                        zFract="0.3276049"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="2.82931071"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="4.24396607"
                        xFract="0.5000"
                        y3="1.41465536"
                        yFract="0.16666667"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="2.82931071"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="4.24412273"
                        xFract="0.50001846"
                        y3="1.42190371"
                        yFract="0.16752063"
                        z3="4.31248573"
                        zFract="0.19537134"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="2.82527334"
                        xFract="0.33285767"
                        y3="0.00053036"
                        yFract="0.00006248"
                        z3="5.76973387"
                        zFract="0.26139"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="4.2459572"
                        xFract="0.50023458"
                        y3="1.4152616"
                        yFract="0.16673809"
                        z3="7.18369764"
                        zFract="0.32544772"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="2.82931071"
                        xFract="0.33333333"
                        y3="2.82931071"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="4.24396607"
                        xFract="0.5000"
                        y3="4.24396607"
                        yFract="0.5000"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="2.82931071"
                        xFract="0.33333333"
                        y3="2.82931071"
                        yFract="0.33333333"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="4.24377402"
                        xFract="0.49997737"
                        y3="4.24438697"
                        yFract="0.50004959"
                        z3="4.33385681"
                        zFract="0.19633953"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="2.81170401"
                        xFract="0.33125901"
                        y3="2.81174613"
                        yFract="0.33126397"
                        z3="5.79475813"
                        zFract="0.26252369"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="4.24373953"
                        xFract="0.49997331"
                        y3="4.24618177"
                        yFract="0.50026104"
                        z3="7.15973295"
                        zFract="0.32436203"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="2.82931071"
                        xFract="0.33333333"
                        y3="5.65862143"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="4.24396607"
                        xFract="0.5000"
                        y3="7.07327678"
                        yFract="0.83333333"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="2.82931071"
                        xFract="0.33333333"
                        y3="5.65862143"
                        yFract="0.66666667"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="4.24383299"
                        xFract="0.49998432"
                        y3="7.06619405"
                        yFract="0.83249889"
                        z3="4.31271968"
                        zFract="0.19538194"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="2.81081333"
                        xFract="0.33115408"
                        y3="5.67688646"
                        yFract="0.66881855"
                        z3="5.79424181"
                        zFract="0.2625003"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="4.24205657"
                        xFract="0.49977503"
                        y3="7.07666715"
                        yFract="0.83373277"
                        z3="7.18421196"
                        zFract="0.32547102"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="5.65862143"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="7.07327678"
                        xFract="0.83333333"
                        y3="1.41465536"
                        yFract="0.16666667"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a39"
                        x3="5.65862143"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="7.05803678"
                        xFract="0.83153784"
                        y3="1.42985063"
                        yFract="0.16845689"
                        z3="4.29057111"
                        zFract="0.19437853"/>
                  <atom elementType="Fe"
                        id="a41"
                        x3="5.66245322"
                        xFract="0.66711811"
                        y3="-0.00024291"
                        yFract="-0.00002862"
                        z3="5.76945406"
                        zFract="0.26137733"/>
                  <atom elementType="Fe"
                        id="a42"
                        x3="7.16739184"
                        xFract="0.84442144"
                        y3="1.3195737"
                        yFract="0.15546469"
                        z3="7.23024535"
                        zFract="0.3275565"/>
                  <atom elementType="Fe"
                        id="a43"
                        x3="5.65862143"
                        xFract="0.66666667"
                        y3="2.82931071"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a44"
                        x3="7.07327678"
                        xFract="0.83333333"
                        y3="4.24396607"
                        yFract="0.5000"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a45"
                        x3="5.65862143"
                        xFract="0.66666667"
                        y3="2.82931071"
                        yFract="0.33333333"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a46"
                        x3="7.0660197"
                        xFract="0.83247835"
                        y3="4.24403924"
                        yFract="0.50000862"
                        z3="4.31264226"
                        zFract="0.19537843"/>
                  <atom elementType="Fe"
                        id="a47"
                        x3="5.67668553"
                        xFract="0.66879488"
                        y3="2.8121642"
                        yFract="0.33131323"
                        z3="5.794537"
                        zFract="0.26251367"/>
                  <atom elementType="Fe"
                        id="a48"
                        x3="7.07517039"
                        xFract="0.83355643"
                        y3="4.24358305"
                        yFract="0.49995487"
                        z3="7.18436837"
                        zFract="0.32547811"/>
                  <atom elementType="Fe"
                        id="a49"
                        x3="5.65862143"
                        xFract="0.66666667"
                        y3="5.65862143"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a50"
                        x3="7.07327678"
                        xFract="0.83333333"
                        y3="7.07327678"
                        yFract="0.83333333"
                        z3="1.41465536"
                        zFract="0.06408905"/>
                  <atom elementType="Fe"
                        id="a51"
                        x3="5.65862143"
                        xFract="0.66666667"
                        y3="5.65862143"
                        yFract="0.66666667"
                        z3="2.82931071"
                        zFract="0.1281781"/>
                  <atom elementType="Fe"
                        id="a52"
                        x3="7.05745955"
                        xFract="0.83146984"
                        y3="7.0577757"
                        yFract="0.83150708"
                        z3="4.29064916"
                        zFract="0.19438207"/>
                  <atom elementType="Fe"
                        id="a53"
                        x3="5.67569985"
                        xFract="0.66867875"
                        y3="5.67657697"
                        yFract="0.66878209"
                        z3="5.79485696"
                        zFract="0.26252817"/>
                  <atom elementType="Fe"
                        id="a54"
                        x3="7.16489551"
                        xFract="0.84412733"
                        y3="7.16551428"
                        yFract="0.84420023"
                        z3="7.23362386"
                        zFract="0.32770956"/>
                  <atom elementType="N"
                        id="a55"
                        x3="-0.00202487"
                        xFract="-0.00023856"
                        y3="-0.00060346"
                        yFract="-0.0000711"
                        z3="8.07230359"
                        zFract="0.36570481"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.485373"
                        xFract="0.9996985"
                        y3="0.0015821"
                        yFract="0.00018639"
                        z3="9.10651005"
                        zFract="0.41255814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a55" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
               </bondArray>
               <formula concise="HFe54N">
                  <atomArray count="1 54 1" elementType="H Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3029.6366999999973</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
