./initial.sci output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
#MD System 2.0
@Title amorphous(poly(oxydiphenylene_pyromellitide))
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
FFAtomType string {{}}
FFCharge double 0.0
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} c_1 0.50419999999999998 {0.935426456016 0.44479514488 0.880960494483} oxydiphenylene_pyromellitide_1::C1 1 1
6 {} cp -0.017999999999999999 {0.0220368728873 0.496575894979 0.925340939938} oxydiphenylene_pyromellitide_1::C2 2 1
6 {} cp -0.017999999999999999 {0.0285428570485 0.591183578777 0.882433966808} oxydiphenylene_pyromellitide_1::C3 3 1
6 {} c_1 0.50419999999999998 {0.948328447593 0.599819846837 0.805937656969} oxydiphenylene_pyromellitide_1::C4 4 1
7 {} nb -0.43240000000000001 {0.895383403135 0.511091906492 0.812960565365} oxydiphenylene_pyromellitide_1::N1 5 1
6 {} cp -0.1268 {0.0970693755781 0.661163534756 0.914935661994} oxydiphenylene_pyromellitide_1::C5 6 1
6 {} cp -0.017999999999999999 {0.157325368229 0.630232675433 0.992739684276} oxydiphenylene_pyromellitide_1::C6 7 1
6 {} cp -0.017999999999999999 {0.151845360841 0.534906927345 0.0342175389593} oxydiphenylene_pyromellitide_1::C7 8 1
6 {} cp -0.1268 {0.0844510363864 0.464255391056 0.000978569728478} oxydiphenylene_pyromellitide_1::C8 9 1
6 {} c_1 0.50419999999999998 {0.215108739325 0.532448064637 0.124475835664} oxydiphenylene_pyromellitide_1::C9 10 1
7 {} nb -0.1124 {0.252251874407 0.630319570711 0.136282525225} oxydiphenylene_pyromellitide_1::N2 11 1
6 {} c_1 0.50419999999999998 {0.223812877164 0.691737425217 0.0552185850932} oxydiphenylene_pyromellitide_1::C10 12 1
6 {} cp 0.040000000000000001 {0.271685974857 0.673033514638 0.230871555911} oxydiphenylene_pyromellitide_1::C11 13 1
6 {} cp -0.1268 {0.340969925 0.749103618489 0.241371816008} oxydiphenylene_pyromellitide_1::C12 14 1
6 {} cp -0.1268 {0.347233465912 0.801948247421 0.330284711732} oxydiphenylene_pyromellitide_1::C13 15 1
6 {} cpc 0.042000000000000003 {0.283817051528 0.777092653753 0.408136825699} oxydiphenylene_pyromellitide_1::C14 16 1
6 {} cp -0.1268 {0.214897441326 0.69987126251 0.398212486436} oxydiphenylene_pyromellitide_1::C15 17 1
6 {} cp -0.1268 {0.208834751868 0.647897322028 0.309917215436} oxydiphenylene_pyromellitide_1::C16 18 1
8 {} oc -0.084000000000000005 {0.280895112996 0.823681897778 0.498724040625} oxydiphenylene_pyromellitide_1::O1 19 1
6 {} cpc 0.042000000000000003 {0.331490953244 0.910864641591 0.520869887926} oxydiphenylene_pyromellitide_1::C17 20 1
6 {} cp -0.1268 {0.434536346648 0.918442682335 0.523156842065} oxydiphenylene_pyromellitide_1::C18 21 1
6 {} cp -0.1268 {0.477730303957 0.00232069759045 0.565666040395} oxydiphenylene_pyromellitide_1::C19 22 1
6 {} cp 0.040000000000000001 {0.41759917349 0.0771170630851 0.604737874337} oxydiphenylene_pyromellitide_1::C20 23 1
6 {} cp -0.1268 {0.314204107097 0.0700529916801 0.599137800708} oxydiphenylene_pyromellitide_1::C21 24 1
6 {} cp -0.1268 {0.271551916764 0.986757345931 0.5569186532} oxydiphenylene_pyromellitide_1::C22 25 1
8 {} o_1 -0.45000000000000001 {0.903856323995 0.361523934268 0.899213648393} oxydiphenylene_pyromellitide_1::O2 26 1
8 {} o_1 -0.45000000000000001 {-0.0697701116862 0.667135859333 0.747768066633} oxydiphenylene_pyromellitide_1::O3 27 1
8 {} o_1 -0.45000000000000001 {0.230064104154 0.463255754546 0.181150665268} oxydiphenylene_pyromellitide_1::O4 28 1
8 {} o_1 -0.45000000000000001 {0.246684825754 0.778826883709 0.0449153436342} oxydiphenylene_pyromellitide_1::O5 29 1
1 {} hc 0.1268 {0.100198120325 0.735980161752 0.884711294266} oxydiphenylene_pyromellitide_1::H1 30 1
1 {} hc 0.1268 {0.0773610494467 0.391016897787 0.0346321038836} oxydiphenylene_pyromellitide_1::H2 31 1
1 {} hc 0.1268 {0.388166375228 0.769238427792 0.17901288079} oxydiphenylene_pyromellitide_1::H3 32 1
1 {} hc 0.1268 {0.39973575295 0.862967095823 0.337351396674} oxydiphenylene_pyromellitide_1::H4 33 1
1 {} hc 0.1268 {0.16456296938 0.683717237389 0.459501427055} oxydiphenylene_pyromellitide_1::H5 34 1
1 {} hc 0.1268 {0.153899069596 0.589151125931 0.301317753028} oxydiphenylene_pyromellitide_1::H6 35 1
1 {} hc 0.1268 {0.482300723197 0.858624003922 0.497452093185} oxydiphenylene_pyromellitide_1::H7 36 1
1 {} hc 0.1268 {0.558189460771 0.00654271881174 0.57206942891} oxydiphenylene_pyromellitide_1::H8 37 1
1 {} hc 0.1268 {0.267888703029 0.12812737312 0.630739603995} oxydiphenylene_pyromellitide_1::H9 38 1
1 {} hc 0.1268 {0.191575653629 -0.0238683551753 0.55638724588} oxydiphenylene_pyromellitide_1::H10 39 1
6 {} c_1 0.50419999999999998 {0.533121077286 0.153082985602 0.730598331024} oxydiphenylene_pyromellitide_2::C1 40 1
6 {} cp -0.017999999999999999 {0.541851943445 0.254727536316 0.773099329963} oxydiphenylene_pyromellitide_2::C2 41 1
6 {} cp -0.017999999999999999 {0.470511742769 0.31511836637 0.727933624095} oxydiphenylene_pyromellitide_2::C3 42 1
6 {} c_1 0.50419999999999998 {0.419636196542 0.256014001765 0.650693992011} oxydiphenylene_pyromellitide_2::C4 43 1
7 {} nb -0.1124 {0.459248276541 0.159535149191 0.655722402589} oxydiphenylene_pyromellitide_2::N1 44 1
6 {} cp -0.1268 {0.455252221779 0.413861077735 0.75421721463} oxydiphenylene_pyromellitide_2::C5 45 1
6 {} cp -0.017999999999999999 {0.520143372523 0.44969348416 0.825895672024} oxydiphenylene_pyromellitide_2::C6 46 1
6 {} cp -0.017999999999999999 {0.592962026504 0.389860915241 0.869206246631} oxydiphenylene_pyromellitide_2::C7 47 1
6 {} cp -0.1268 {0.60566153408 0.290092367623 0.846109623862} oxydiphenylene_pyromellitide_2::C8 48 1
6 {} c_1 0.50419999999999998 {0.656305153903 0.453229351683 0.932602038525} oxydiphenylene_pyromellitide_2::C9 49 1
7 {} nb -0.1124 {0.623753027003 0.552495532977 0.917665808451} oxydiphenylene_pyromellitide_2::N2 50 1
6 {} c_1 0.50419999999999998 {0.534420060729 0.553069178034 0.861918793164} oxydiphenylene_pyromellitide_2::C10 51 1
6 {} cp 0.040000000000000001 {0.687520411804 0.635695721951 0.932002739032} oxydiphenylene_pyromellitide_2::C11 52 1
6 {} cp -0.1268 {0.762112119762 0.631264912741 0.00418459609781} oxydiphenylene_pyromellitide_2::C12 53 1
6 {} cp -0.1268 {0.835648786972 0.70345981037 0.00631795251887} oxydiphenylene_pyromellitide_2::C13 54 1
6 {} cpc 0.042000000000000003 {0.8333238421 0.781765929239 0.93885744981} oxydiphenylene_pyromellitide_2::C14 55 1
6 {} cp -0.1268 {0.756356926922 0.789559008124 0.870066676817} oxydiphenylene_pyromellitide_2::C15 56 1
6 {} cp -0.1268 {0.683557631276 0.71643104998 0.86618656948} oxydiphenylene_pyromellitide_2::C16 57 1
8 {} oc -0.084000000000000005 {0.90976646288 0.851875572657 0.938355940026} oxydiphenylene_pyromellitide_2::O1 58 1
6 {} cpc 0.042000000000000003 {0.933937150692 0.888808296639 0.0315196276436} oxydiphenylene_pyromellitide_2::C17 59 1
6 {} cp -0.1268 {0.0333751377975 0.898642471205 0.0593518360219} oxydiphenylene_pyromellitide_2::C18 60 1
6 {} cp -0.1268 {0.0570209414108 0.928143335487 0.156172605978} oxydiphenylene_pyromellitide_2::C19 61 1
6 {} cp 0.040000000000000001 {0.980513641524 0.950305521562 0.222417110418} oxydiphenylene_pyromellitide_2::C20 62 1
6 {} cp -0.1268 {0.881464764236 0.948422176447 0.190530812325} oxydiphenylene_pyromellitide_2::C21 63 1
6 {} cp -0.1268 {0.857782743431 0.916651543012 0.0960853773525} oxydiphenylene_pyromellitide_2::C22 64 1
8 {} o_1 -0.45000000000000001 {0.57643543943 0.0777558763009 0.755840242631} oxydiphenylene_pyromellitide_2::O2 65 1
8 {} o_1 -0.45000000000000001 {0.356082617985 0.283958353492 0.59212036425} oxydiphenylene_pyromellitide_2::O3 66 1
8 {} o_1 -0.45000000000000001 {0.724528030829 0.426394914121 0.98584279964} oxydiphenylene_pyromellitide_2::O4 67 1
8 {} o_1 -0.45000000000000001 {0.481414462225 0.625021150111 0.84639723166} oxydiphenylene_pyromellitide_2::O5 68 1
1 {} hc 0.1268 {0.39860873029 0.459749786047 0.719272955447} oxydiphenylene_pyromellitide_2::H1 69 1
1 {} hc 0.1268 {0.663502032734 0.244950285203 0.880256658938} oxydiphenylene_pyromellitide_2::H2 70 1
1 {} hc 0.1268 {0.763802180538 0.571151239652 0.0577263972261} oxydiphenylene_pyromellitide_2::H3 71 1
1 {} hc 0.1268 {0.89323959606 0.700128358457 0.0629586246619} oxydiphenylene_pyromellitide_2::H4 72 1
1 {} hc 0.1268 {0.753049688968 0.852623372626 0.819690592209} oxydiphenylene_pyromellitide_2::H5 73 1
1 {} hc 0.1268 {0.623907988577 0.723104982278 0.81199679283} oxydiphenylene_pyromellitide_2::H6 74 1
1 {} hc 0.1268 {0.0925478314491 0.879436421363 0.00762478905564} oxydiphenylene_pyromellitide_2::H7 75 1
1 {} hc 0.1268 {0.134382846945 -0.069374218073 0.179849118122} oxydiphenylene_pyromellitide_2::H8 76 1
1 {} hc 0.1268 {0.822258044514 0.970069246878 0.241233737585} oxydiphenylene_pyromellitide_2::H9 77 1
1 {} hc 0.1268 {0.780609862296 0.911442284557 0.0725580139138} oxydiphenylene_pyromellitide_2::H10 78 1
6 {} c_1 0.50419999999999998 {0.932201427744 0.914439717596 0.39274750185} oxydiphenylene_pyromellitide_3::C1 79 1
6 {} cp -0.017999999999999999 {0.936152092848 0.967462636476 0.487786810913} oxydiphenylene_pyromellitide_3::C2 80 1
6 {} cp -0.017999999999999999 {0.0143359950521 0.0358204742627 0.482939476169} oxydiphenylene_pyromellitide_3::C3 81 1
6 {} c_1 0.50419999999999998 {0.0500965676937 0.0397655525392 0.377137245943} oxydiphenylene_pyromellitide_3::C4 82 1
7 {} nb -0.1124 {0.99392344705 0.966204921198 0.326245586693} oxydiphenylene_pyromellitide_3::N1 83 1
6 {} cp -0.1268 {0.0454521649224 0.0871092451629 0.56711957756} oxydiphenylene_pyromellitide_3::C5 84 1
6 {} cp -0.017999999999999999 {0.988501907046 0.0717760402901 0.652470788659} oxydiphenylene_pyromellitide_3::C6 85 1
6 {} cp -0.017999999999999999 {0.902156982042 0.0150113134649 0.650673525182} oxydiphenylene_pyromellitide_3::C7 86 1
6 {} cp -0.1268 {0.875011133801 0.956927879174 0.56983423393} oxydiphenylene_pyromellitide_3::C8 87 1
6 {} c_1 0.50419999999999998 {0.850639495853 0.0228023570598 0.746822103533} oxydiphenylene_pyromellitide_3::C9 88 1
7 {} nb -0.1124 {0.911808162907 0.0781957149738 0.809400922755} oxydiphenylene_pyromellitide_3::N2 89 1
6 {} c_1 0.50419999999999998 {0.00351000423079 0.110848795045 0.757432515358} oxydiphenylene_pyromellitide_3::C10 90 1
6 {} cp 0.040000000000000001 {0.885209122503 0.109437593 0.906994822147} oxydiphenylene_pyromellitide_3::C11 91 1
6 {} cp -0.1268 {0.785034366323 0.110389415681 -0.0634509923241} oxydiphenylene_pyromellitide_3::C12 92 1
6 {} cp -0.1268 {0.757991488214 0.143339368037 0.0308326555286} oxydiphenylene_pyromellitide_3::C13 93 1
6 {} cpc 0.042000000000000003 {0.830145716564 0.177816653931 0.0967031203007} oxydiphenylene_pyromellitide_3::C14 94 1
6 {} cp -0.1268 {0.929972485236 0.175442983666 0.0688315495471} oxydiphenylene_pyromellitide_3::C15 95 1
6 {} cp -0.1268 {0.957610728263 0.140618671231 -0.0244312537083} oxydiphenylene_pyromellitide_3::C16 96 1
8 {} oc -0.084000000000000005 {0.811824809917 0.205604992461 0.194177229207} oxydiphenylene_pyromellitide_3::O1 97 1
6 {} cpc 0.042000000000000003 {0.726628662043 0.251280164855 0.227429308532} oxydiphenylene_pyromellitide_3::C17 98 1
6 {} cp -0.1268 {0.656273038333 0.2991129033 0.167857492937} oxydiphenylene_pyromellitide_3::C18 99 1
6 {} cp -0.1268 {0.577054568814 0.349685457116 0.211799254144} oxydiphenylene_pyromellitide_3::C19 100 1
6 {} cp 0.040000000000000001 {0.567448912186 0.35280027996 0.314738236731} oxydiphenylene_pyromellitide_3::C20 101 1
6 {} cp -0.1268 {0.637535146207 0.303747826684 0.3740612598} oxydiphenylene_pyromellitide_3::C21 102 1
6 {} cp -0.1268 {0.716296737287 0.252893788139 0.331048311805} oxydiphenylene_pyromellitide_3::C22 103 1
8 {} o_1 -0.45000000000000001 {0.886927997049 0.837737027152 0.374858128568} oxydiphenylene_pyromellitide_3::O2 104 1
8 {} o_1 -0.45000000000000001 {0.111566838953 0.0944799574235 0.339787858841} oxydiphenylene_pyromellitide_3::O3 105 1
8 {} o_1 -0.45000000000000001 {0.768334855982 0.988341984504 0.765453687915} oxydiphenylene_pyromellitide_3::O4 106 1
8 {} o_1 -0.45000000000000001 {0.167303867766 0.276142413352 0.818582186468} oxydiphenylene_pyromellitide_3::O5 107 1
1 {} hc 0.1268 {0.109553161839 0.136289383844 0.564820430355} oxydiphenylene_pyromellitide_3::H1 108 1
1 {} hc 0.1268 {0.810952380045 0.907335758206 0.57215092524} oxydiphenylene_pyromellitide_3::H2 109 1
1 {} hc 0.1268 {0.728127045216 0.0827846323315 0.886285794201} oxydiphenylene_pyromellitide_3::H3 110 1
1 {} hc 0.1268 {0.680237483003 0.140436120544 0.0528554012546} oxydiphenylene_pyromellitide_3::H4 111 1
1 {} hc 0.1268 {-0.0137102446784 0.199109016701 0.121996674173} oxydiphenylene_pyromellitide_3::H5 112 1
1 {} hc 0.1268 {0.0361132767042 0.137858711001 0.956585531201} oxydiphenylene_pyromellitide_3::H6 113 1
1 {} hc 0.1268 {0.66599268945 0.301958095461 0.0878334825876} oxydiphenylene_pyromellitide_3::H7 114 1
1 {} hc 0.1268 {0.523818381398 0.389416174252 0.165449261431} oxydiphenylene_pyromellitide_3::H8 115 1
1 {} hc 0.1268 {0.630889066713 0.307303986101 0.454807196315} oxydiphenylene_pyromellitide_3::H9 116 1
1 {} hc 0.1268 {0.77188424729 0.215431784085 0.376513714616} oxydiphenylene_pyromellitide_3::H10 117 1
6 {} c_1 0.50419999999999998 {0.401591175909 0.399244680966 0.401313690854} oxydiphenylene_pyromellitide_4::C1 118 1
6 {} cp -0.017999999999999999 {0.381199505261 0.483938739766 0.471708690736} oxydiphenylene_pyromellitide_4::C2 119 1
6 {} cp -0.017999999999999999 {0.463583393612 0.547298178615 0.470987028887} oxydiphenylene_pyromellitide_4::C3 120 1
6 {} c_1 0.50419999999999998 {0.533557465424 0.511040732419 0.394574652679} oxydiphenylene_pyromellitide_4::C4 121 1
7 {} nb -0.1124 {0.498858603999 0.418067768968 0.363492964834} oxydiphenylene_pyromellitide_4::N1 122 1
6 {} cp -0.1268 {0.474534670132 0.627435683974 0.535406641642} oxydiphenylene_pyromellitide_4::C5 123 1
6 {} cp -0.017999999999999999 {0.395167568487 0.642854790418 0.59923496925} oxydiphenylene_pyromellitide_4::C6 124 1
6 {} cp -0.017999999999999999 {0.309495968071 0.584580319349 0.59633420289} oxydiphenylene_pyromellitide_4::C7 125 1
6 {} cp -0.1268 {0.30011895487 0.502699170456 0.533400865969} oxydiphenylene_pyromellitide_4::C8 126 1
6 {} c_1 0.50419999999999998 {0.235112987004 0.630962332487 0.663842459441} oxydiphenylene_pyromellitide_4::C9 127 1
7 {} nb -0.1124 {0.27971691428 0.717623135937 0.703840913542} oxydiphenylene_pyromellitide_4::N2 128 1
6 {} c_1 0.50419999999999998 {0.380515292571 0.724459787173 0.671656512273} oxydiphenylene_pyromellitide_4::C10 129 1
6 {} cp 0.040000000000000001 {0.227372236002 0.800995041959 0.743619087926} oxydiphenylene_pyromellitide_4::C11 130 1
6 {} cp -0.1268 {0.126126995123 0.812432797091 0.723466421063} oxydiphenylene_pyromellitide_4::C12 131 1
6 {} cp -0.1268 {0.0764379682537 0.899223732197 0.749562867646} oxydiphenylene_pyromellitide_4::C13 132 1
6 {} cpc 0.042000000000000003 {0.128666134012 -0.0206051943405 0.789663975887} oxydiphenylene_pyromellitide_4::C14 133 1
6 {} cp -0.1268 {0.227396566229 -0.0351985988535 0.818404177529} oxydiphenylene_pyromellitide_4::C15 134 1
6 {} cp -0.1268 {0.276219410199 0.87595197454 0.797374258889} oxydiphenylene_pyromellitide_4::C16 135 1
8 {} oc -0.084000000000000005 {0.0915669877378 0.0751278897542 0.804754267706} oxydiphenylene_pyromellitide_4::O1 136 1
6 {} cpc 0.042000000000000003 {0.110743330345 0.27068583645 0.746540897631} oxydiphenylene_pyromellitide_4::C17 137 1
6 {} cp -0.1268 {0.0068489057087 0.227747362657 0.757740313456} oxydiphenylene_pyromellitide_4::C18 138 1
6 {} cp -0.1268 {0.932943176773 0.266816052064 0.684360541629} oxydiphenylene_pyromellitide_4::C19 139 1
6 {} cp 0.040000000000000001 {0.962543831343 0.319792248898 0.604314122281} oxydiphenylene_pyromellitide_4::C20 140 1
6 {} cp -0.1268 {0.0671452495747 0.336461029952 0.583786003296} oxydiphenylene_pyromellitide_4::C21 141 1
6 {} cp -0.1268 {0.138067221025 0.310945679594 0.650132348162} oxydiphenylene_pyromellitide_4::C22 142 1
8 {} o_1 -0.45000000000000001 {0.349691067073 0.328786901725 0.379966301783} oxydiphenylene_pyromellitide_4::O2 143 1
8 {} o_1 -0.45000000000000001 {0.607390239862 0.552513920281 0.36178788334} oxydiphenylene_pyromellitide_4::O3 144 1
8 {} o_1 -0.45000000000000001 {0.150540700294 0.601268704495 0.679498114319} oxydiphenylene_pyromellitide_4::O4 145 1
8 {} o_1 -0.45000000000000001 {0.440902760212 0.786730417422 0.696960294486} oxydiphenylene_pyromellitide_4::O5 146 1
1 {} hc 0.1268 {0.539407074379 0.675759575569 0.536016005815} oxydiphenylene_pyromellitide_4::H1 147 1
1 {} hc 0.1268 {0.233698931171 0.456811994087 0.532070361223} oxydiphenylene_pyromellitide_4::H2 148 1
1 {} hc 0.1268 {0.0834570087108 0.752968774461 0.689493997415} oxydiphenylene_pyromellitide_4::H3 149 1
1 {} hc 0.1268 {-0.00293465480744 0.900882524405 0.737673216209} oxydiphenylene_pyromellitide_4::H4 150 1
1 {} hc 0.1268 {0.266624263229 0.0243492169015 0.856680239499} oxydiphenylene_pyromellitide_4::H5 151 1
1 {} hc 0.1268 {0.35340982949 0.867175767551 0.819042516736} oxydiphenylene_pyromellitide_4::H6 152 1
1 {} hc 0.1268 {0.982073184713 0.249930002551 0.832661706337} oxydiphenylene_pyromellitide_4::H7 153 1
1 {} hc 0.1268 {0.854476091047 0.254399061883 0.699423208271} oxydiphenylene_pyromellitide_4::H8 154 1
1 {} hc 0.1268 {0.0875170067295 0.37195369185 0.513942921048} oxydiphenylene_pyromellitide_4::H9 155 1
1 {} hc 0.1268 {0.216214719806 0.326991119534 0.636903456531} oxydiphenylene_pyromellitide_4::H10 156 1
6 {} c_1 0.50419999999999998 {0.822348442257 0.435887879446 0.588615096836} oxydiphenylene_pyromellitide_5::C1 157 1
6 {} cp -0.017999999999999999 {0.806982133618 0.519445195862 0.520653703328} oxydiphenylene_pyromellitide_5::C2 158 1
6 {} cp -0.017999999999999999 {0.854909439791 0.498235375351 0.430677612793} oxydiphenylene_pyromellitide_5::C3 159 1
6 {} c_1 0.50419999999999998 {0.913401182038 0.405890925522 0.444636397052} oxydiphenylene_pyromellitide_5::C4 160 1
7 {} nb -0.1124 {0.894298143932 0.373909042598 0.544583288437} oxydiphenylene_pyromellitide_5::N1 161 1
6 {} cp -0.1268 {0.845707559803 0.559531315118 0.347925080575} oxydiphenylene_pyromellitide_5::C5 162 1
6 {} cp -0.017999999999999999 {0.789406908987 0.644653355516 0.363890507855} oxydiphenylene_pyromellitide_5::C6 163 1
6 {} cp -0.017999999999999999 {0.750590574957 0.669320162152 0.456816904635} oxydiphenylene_pyromellitide_5::C7 164 1
6 {} cp -0.1268 {0.756338741414 0.607261514949 0.538592614298} oxydiphenylene_pyromellitide_5::C8 165 1
6 {} c_1 0.50419999999999998 {0.69299142705 0.761977060492 0.447551196532} oxydiphenylene_pyromellitide_5::C9 166 1
7 {} nb -0.1124 {0.69117965873 0.785234868426 0.3463940528} oxydiphenylene_pyromellitide_5::N2 167 1
6 {} c_1 0.50419999999999998 {0.749844410717 0.717647927483 0.291225953225} oxydiphenylene_pyromellitide_5::C10 168 1
6 {} cp 0.040000000000000001 {0.639647878298 0.868236887047 0.307784474011} oxydiphenylene_pyromellitide_5::C11 169 1
6 {} cp -0.1268 {0.580671787223 0.859886301413 0.222766676447} oxydiphenylene_pyromellitide_5::C12 170 1
6 {} cp -0.1268 {0.521643109858 -0.0606540299345 0.192277478251} oxydiphenylene_pyromellitide_5::C13 171 1
6 {} cpc 0.042000000000000003 {0.521867490178 0.0274139047493 0.247821146995} oxydiphenylene_pyromellitide_5::C14 172 1
6 {} cp -0.1268 {0.584202884814 0.0367752975288 0.330375028601} oxydiphenylene_pyromellitide_5::C15 173 1
6 {} cp -0.1268 {0.643165783654 0.958099603492 0.360015026496} oxydiphenylene_pyromellitide_5::C16 174 1
8 {} oc -0.084000000000000005 {0.460335112536 0.106959588106 0.233621936648} oxydiphenylene_pyromellitide_5::O1 175 1
6 {} cpc 0.042000000000000003 {0.414425317949 0.128402491784 0.144293631573} oxydiphenylene_pyromellitide_5::C17 176 1
6 {} cp -0.1268 {0.326175739326 0.182404702248 0.15209733351} oxydiphenylene_pyromellitide_5::C18 177 1
6 {} cp -0.1268 {0.278570276296 0.212933164407 0.0655707100332} oxydiphenylene_pyromellitide_5::C19 178 1
6 {} cp -0.1268 {0.317623900661 0.18930473085 -0.0276503202614} oxydiphenylene_pyromellitide_5::C20 179 1
6 {} cp -0.1268 {0.405563974478 0.134969423494 -0.0336236491183} oxydiphenylene_pyromellitide_5::C21 180 1
6 {} cp -0.1268 {0.455426114154 0.105013980387 0.0519901252318} oxydiphenylene_pyromellitide_5::C22 181 1
8 {} o_1 -0.45000000000000001 {0.781218924393 0.420577613225 0.668682597113} oxydiphenylene_pyromellitide_5::O2 182 1
8 {} o_1 -0.45000000000000001 {-0.030750788424 0.364177917916 0.387004465948} oxydiphenylene_pyromellitide_5::O3 183 1
8 {} o_1 -0.45000000000000001 {0.651719117113 0.80784454369 0.514726351665} oxydiphenylene_pyromellitide_5::O4 184 1
8 {} o_1 -0.45000000000000001 {0.760326954322 0.719033325639 0.201564196831} oxydiphenylene_pyromellitide_5::O5 185 1
1 {} hc 0.1268 {-0.12195659073 0.541056160021 0.276070664538} oxydiphenylene_pyromellitide_5::H1 186 1
1 {} hc 0.1268 {0.722834712232 0.625468732856 0.609963473368} oxydiphenylene_pyromellitide_5::H2 187 1
1 {} hc 0.1268 {0.579164999232 0.790215955924 0.181687482644} oxydiphenylene_pyromellitide_5::H3 188 1
1 {} hc 0.1268 {0.472976029706 -0.0691670840589 0.128280918943} oxydiphenylene_pyromellitide_5::H4 189 1
1 {} hc 0.1268 {0.583092931304 0.106244421147 0.371513233078} oxydiphenylene_pyromellitide_5::H5 190 1
1 {} hc 0.1268 {0.689997870234 0.965137502829 0.425440941146} oxydiphenylene_pyromellitide_5::H6 191 1
1 {} hc 0.1268 {0.297294357103 0.200712324829 0.225500235629} oxydiphenylene_pyromellitide_5::H7 192 1
1 {} hc 0.1268 {0.210241730406 0.256036786292 0.0712723953182} oxydiphenylene_pyromellitide_5::H8 193 1
1 {} hc 0.1268 {0.436647096283 0.114410135607 0.894527590797} oxydiphenylene_pyromellitide_5::H9 194 1
1 {} hc 0.1268 {0.524948357276 0.0641303552984 0.0462662885663} oxydiphenylene_pyromellitide_5::H10 195 1
1 {} hn 0.35999999999999999 {0.8371353486 0.492384713535 0.767742270727} H_head 196 1
1 {} hc 0.1268 {0.279173734753 0.213553563222 0.905582136205} H_tail 197 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {13.47073921 13.47073921 13.47073921 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{13.47073921 0 0} {0 13.47073921 0} {0 0 13.47073921}} {{0.0742349758548 0 0} {0 0.0742349758548 0} {0 0 0.0742349758548}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
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194 180 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end