./Stage_1/unstrained.sci output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
#MD System 2.0
@Title unstrained
@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 {0.93542646 0.44479514 0.88096049} oxydiphenylene_pyromellitide_1::C1 1 1
6 {} cp -0.017999999999999999 {0.02203687 0.49657589 0.92534094} oxydiphenylene_pyromellitide_1::C2 2 1
6 {} cp -0.017999999999999999 {0.02854286 0.59118358 0.88243397} oxydiphenylene_pyromellitide_1::C3 3 1
6 {} c_1 0.50419999999999998 {0.94832845 0.59981985 0.80593766} oxydiphenylene_pyromellitide_1::C4 4 1
7 {} nb -0.43240000000000001 {0.8953834 0.51109191 0.81296057} oxydiphenylene_pyromellitide_1::N1 5 1
6 {} cp -0.1268 {0.09706938 0.66116353 0.91493566} oxydiphenylene_pyromellitide_1::C5 6 1
6 {} cp -0.017999999999999999 {0.15732537 0.63023268 0.99273968} oxydiphenylene_pyromellitide_1::C6 7 1
6 {} cp -0.017999999999999999 {0.15184536 0.53490693 0.03421754} oxydiphenylene_pyromellitide_1::C7 8 1
6 {} cp -0.1268 {0.08445104 0.46425539 0.000978570000001} oxydiphenylene_pyromellitide_1::C8 9 1
6 {} c_1 0.50419999999999998 {0.21510874 0.53244806 0.12447584} oxydiphenylene_pyromellitide_1::C9 10 1
7 {} nb -0.1124 {0.25225187 0.63031957 0.13628253} oxydiphenylene_pyromellitide_1::N2 11 1
6 {} c_1 0.50419999999999998 {0.22381288 0.69173743 0.05521859} oxydiphenylene_pyromellitide_1::C10 12 1
6 {} cp 0.040000000000000001 {0.27168597 0.67303351 0.23087156} oxydiphenylene_pyromellitide_1::C11 13 1
6 {} cp -0.1268 {0.34096993 0.74910362 0.24137182} oxydiphenylene_pyromellitide_1::C12 14 1
6 {} cp -0.1268 {0.34723347 0.80194825 0.33028471} oxydiphenylene_pyromellitide_1::C13 15 1
6 {} cpc 0.042000000000000003 {0.28381705 0.77709265 0.40813683} oxydiphenylene_pyromellitide_1::C14 16 1
6 {} cp -0.1268 {0.21489744 0.69987126 0.39821249} oxydiphenylene_pyromellitide_1::C15 17 1
6 {} cp -0.1268 {0.20883475 0.64789732 0.30991722} oxydiphenylene_pyromellitide_1::C16 18 1
8 {} oc -0.084000000000000005 {0.28089511 0.8236819 0.49872404} oxydiphenylene_pyromellitide_1::O1 19 1
6 {} cpc 0.042000000000000003 {0.33149095 0.91086464 0.52086989} oxydiphenylene_pyromellitide_1::C17 20 1
6 {} cp -0.1268 {0.43453635 0.91844268 0.52315684} oxydiphenylene_pyromellitide_1::C18 21 1
6 {} cp -0.1268 {0.4777303 0.0023207 0.56566604} oxydiphenylene_pyromellitide_1::C19 22 1
6 {} cp 0.040000000000000001 {0.41759917 0.07711706 0.60473787} oxydiphenylene_pyromellitide_1::C20 23 1
6 {} cp -0.1268 {0.31420411 0.07005299 0.5991378} oxydiphenylene_pyromellitide_1::C21 24 1
6 {} cp -0.1268 {0.27155192 0.98675735 0.55691865} oxydiphenylene_pyromellitide_1::C22 25 1
8 {} o_1 -0.45000000000000001 {0.90385632 0.36152393 0.89921365} oxydiphenylene_pyromellitide_1::O2 26 1
8 {} o_1 -0.45000000000000001 {0.93022989 0.66713586 0.74776807} oxydiphenylene_pyromellitide_1::O3 27 1
8 {} o_1 -0.45000000000000001 {0.2300641 0.46325575 0.18115067} oxydiphenylene_pyromellitide_1::O4 28 1
8 {} o_1 -0.45000000000000001 {0.24668483 0.77882688 0.04491534} oxydiphenylene_pyromellitide_1::O5 29 1
1 {} hc 0.1268 {0.10019812 0.73598016 0.88471129} oxydiphenylene_pyromellitide_1::H1 30 1
1 {} hc 0.1268 {0.07736105 0.3910169 0.0346321} oxydiphenylene_pyromellitide_1::H2 31 1
1 {} hc 0.1268 {0.38816638 0.76923843 0.17901288} oxydiphenylene_pyromellitide_1::H3 32 1
1 {} hc 0.1268 {0.39973575 0.8629671 0.3373514} oxydiphenylene_pyromellitide_1::H4 33 1
1 {} hc 0.1268 {0.16456297 0.68371724 0.45950143} oxydiphenylene_pyromellitide_1::H5 34 1
1 {} hc 0.1268 {0.15389907 0.58915113 0.30131775} oxydiphenylene_pyromellitide_1::H6 35 1
1 {} hc 0.1268 {0.48230072 0.858624 0.49745209} oxydiphenylene_pyromellitide_1::H7 36 1
1 {} hc 0.1268 {0.55818946 0.00654272 0.57206943} oxydiphenylene_pyromellitide_1::H8 37 1
1 {} hc 0.1268 {0.2678887 0.12812737 0.6307396} oxydiphenylene_pyromellitide_1::H9 38 1
1 {} hc 0.1268 {0.19157565 0.97613164 0.55638725} oxydiphenylene_pyromellitide_1::H10 39 1
6 {} c_1 0.50419999999999998 {0.53312108 0.15308299 0.73059833} oxydiphenylene_pyromellitide_2::C1 40 1
6 {} cp -0.017999999999999999 {0.54185194 0.25472754 0.77309933} oxydiphenylene_pyromellitide_2::C2 41 1
6 {} cp -0.017999999999999999 {0.47051174 0.31511837 0.72793362} oxydiphenylene_pyromellitide_2::C3 42 1
6 {} c_1 0.50419999999999998 {0.4196362 0.256014 0.65069399} oxydiphenylene_pyromellitide_2::C4 43 1
7 {} nb -0.1124 {0.45924828 0.15953515 0.6557224} oxydiphenylene_pyromellitide_2::N1 44 1
6 {} cp -0.1268 {0.45525222 0.41386108 0.75421721} oxydiphenylene_pyromellitide_2::C5 45 1
6 {} cp -0.017999999999999999 {0.52014337 0.44969348 0.82589567} oxydiphenylene_pyromellitide_2::C6 46 1
6 {} cp -0.017999999999999999 {0.59296203 0.38986092 0.86920625} oxydiphenylene_pyromellitide_2::C7 47 1
6 {} cp -0.1268 {0.60566153 0.29009237 0.84610962} oxydiphenylene_pyromellitide_2::C8 48 1
6 {} c_1 0.50419999999999998 {0.65630515 0.45322935 0.93260204} oxydiphenylene_pyromellitide_2::C9 49 1
7 {} nb -0.1124 {0.62375303 0.55249553 0.91766581} oxydiphenylene_pyromellitide_2::N2 50 1
6 {} c_1 0.50419999999999998 {0.53442006 0.55306918 0.86191879} oxydiphenylene_pyromellitide_2::C10 51 1
6 {} cp 0.040000000000000001 {0.68752041 0.63569572 0.93200274} oxydiphenylene_pyromellitide_2::C11 52 1
6 {} cp -0.1268 {0.76211212 0.63126491 0.0041846} oxydiphenylene_pyromellitide_2::C12 53 1
6 {} cp -0.1268 {0.83564879 0.70345981 0.00631795} oxydiphenylene_pyromellitide_2::C13 54 1
6 {} cpc 0.042000000000000003 {0.83332384 0.78176593 0.93885745} oxydiphenylene_pyromellitide_2::C14 55 1
6 {} cp -0.1268 {0.75635693 0.78955901 0.87006668} oxydiphenylene_pyromellitide_2::C15 56 1
6 {} cp -0.1268 {0.68355763 0.71643105 0.86618657} oxydiphenylene_pyromellitide_2::C16 57 1
8 {} oc -0.084000000000000005 {0.90976646 0.85187557 0.93835594} oxydiphenylene_pyromellitide_2::O1 58 1
6 {} cpc 0.042000000000000003 {0.93393715 0.8888083 0.03151963} oxydiphenylene_pyromellitide_2::C17 59 1
6 {} cp -0.1268 {0.03337514 0.89864247 0.05935184} oxydiphenylene_pyromellitide_2::C18 60 1
6 {} cp -0.1268 {0.05702094 0.92814334 0.15617261} oxydiphenylene_pyromellitide_2::C19 61 1
6 {} cp 0.040000000000000001 {0.98051364 0.95030552 0.22241711} oxydiphenylene_pyromellitide_2::C20 62 1
6 {} cp -0.1268 {0.88146476 0.94842218 0.19053081} oxydiphenylene_pyromellitide_2::C21 63 1
6 {} cp -0.1268 {0.85778274 0.91665154 0.09608538} oxydiphenylene_pyromellitide_2::C22 64 1
8 {} o_1 -0.45000000000000001 {0.57643544 0.07775588 0.75584024} oxydiphenylene_pyromellitide_2::O2 65 1
8 {} o_1 -0.45000000000000001 {0.35608262 0.28395835 0.59212036} oxydiphenylene_pyromellitide_2::O3 66 1
8 {} o_1 -0.45000000000000001 {0.72452803 0.42639491 0.9858428} oxydiphenylene_pyromellitide_2::O4 67 1
8 {} o_1 -0.45000000000000001 {0.48141446 0.62502115 0.84639723} oxydiphenylene_pyromellitide_2::O5 68 1
1 {} hc 0.1268 {0.39860873 0.45974979 0.71927296} oxydiphenylene_pyromellitide_2::H1 69 1
1 {} hc 0.1268 {0.66350203 0.24495029 0.88025666} oxydiphenylene_pyromellitide_2::H2 70 1
1 {} hc 0.1268 {0.76380218 0.57115124 0.0577264} oxydiphenylene_pyromellitide_2::H3 71 1
1 {} hc 0.1268 {0.8932396 0.70012836 0.06295862} oxydiphenylene_pyromellitide_2::H4 72 1
1 {} hc 0.1268 {0.75304969 0.85262337 0.81969059} oxydiphenylene_pyromellitide_2::H5 73 1
1 {} hc 0.1268 {0.62390799 0.72310498 0.81199679} oxydiphenylene_pyromellitide_2::H6 74 1
1 {} hc 0.1268 {0.09254783 0.87943642 0.00762479} oxydiphenylene_pyromellitide_2::H7 75 1
1 {} hc 0.1268 {0.13438285 0.93062578 0.17984912} oxydiphenylene_pyromellitide_2::H8 76 1
1 {} hc 0.1268 {0.82225804 0.97006925 0.24123374} oxydiphenylene_pyromellitide_2::H9 77 1
1 {} hc 0.1268 {0.78060986 0.91144228 0.07255801} oxydiphenylene_pyromellitide_2::H10 78 1
6 {} c_1 0.50419999999999998 {0.93220143 0.91443972 0.3927475} oxydiphenylene_pyromellitide_3::C1 79 1
6 {} cp -0.017999999999999999 {0.93615209 0.96746264 0.48778681} oxydiphenylene_pyromellitide_3::C2 80 1
6 {} cp -0.017999999999999999 {0.014336 0.03582047 0.48293948} oxydiphenylene_pyromellitide_3::C3 81 1
6 {} c_1 0.50419999999999998 {0.05009657 0.03976555 0.37713725} oxydiphenylene_pyromellitide_3::C4 82 1
7 {} nb -0.1124 {0.99392345 0.96620492 0.32624559} oxydiphenylene_pyromellitide_3::N1 83 1
6 {} cp -0.1268 {0.04545216 0.08710925 0.56711958} oxydiphenylene_pyromellitide_3::C5 84 1
6 {} cp -0.017999999999999999 {0.98850191 0.07177604 0.65247079} oxydiphenylene_pyromellitide_3::C6 85 1
6 {} cp -0.017999999999999999 {0.90215698 0.01501131 0.65067353} oxydiphenylene_pyromellitide_3::C7 86 1
6 {} cp -0.1268 {0.87501113 0.95692788 0.56983423} oxydiphenylene_pyromellitide_3::C8 87 1
6 {} c_1 0.50419999999999998 {0.8506395 0.02280236 0.7468221} oxydiphenylene_pyromellitide_3::C9 88 1
7 {} nb -0.1124 {0.91180816 0.07819571 0.80940092} oxydiphenylene_pyromellitide_3::N2 89 1
6 {} c_1 0.50419999999999998 {0.00351 0.1108488 0.75743252} oxydiphenylene_pyromellitide_3::C10 90 1
6 {} cp 0.040000000000000001 {0.88520912 0.10943759 0.90699482} oxydiphenylene_pyromellitide_3::C11 91 1
6 {} cp -0.1268 {0.78503437 0.11038942 0.93654901} oxydiphenylene_pyromellitide_3::C12 92 1
6 {} cp -0.1268 {0.75799149 0.14333937 0.03083266} oxydiphenylene_pyromellitide_3::C13 93 1
6 {} cpc 0.042000000000000003 {0.83014572 0.17781665 0.09670312} oxydiphenylene_pyromellitide_3::C14 94 1
6 {} cp -0.1268 {0.92997249 0.17544298 0.06883155} oxydiphenylene_pyromellitide_3::C15 95 1
6 {} cp -0.1268 {0.95761073 0.14061867 0.97556875} oxydiphenylene_pyromellitide_3::C16 96 1
8 {} oc -0.084000000000000005 {0.81182481 0.20560499 0.19417723} oxydiphenylene_pyromellitide_3::O1 97 1
6 {} cpc 0.042000000000000003 {0.72662866 0.25128016 0.22742931} oxydiphenylene_pyromellitide_3::C17 98 1
6 {} cp -0.1268 {0.65627304 0.2991129 0.16785749} oxydiphenylene_pyromellitide_3::C18 99 1
6 {} cp -0.1268 {0.57705457 0.34968546 0.21179925} oxydiphenylene_pyromellitide_3::C19 100 1
6 {} cp 0.040000000000000001 {0.56744891 0.35280028 0.31473824} oxydiphenylene_pyromellitide_3::C20 101 1
6 {} cp -0.1268 {0.63753515 0.30374783 0.37406126} oxydiphenylene_pyromellitide_3::C21 102 1
6 {} cp -0.1268 {0.71629674 0.25289379 0.33104831} oxydiphenylene_pyromellitide_3::C22 103 1
8 {} o_1 -0.45000000000000001 {0.886928 0.83773703 0.37485813} oxydiphenylene_pyromellitide_3::O2 104 1
8 {} o_1 -0.45000000000000001 {0.11156684 0.09447996 0.33978786} oxydiphenylene_pyromellitide_3::O3 105 1
8 {} o_1 -0.45000000000000001 {0.76833486 0.98834198 0.76545369} oxydiphenylene_pyromellitide_3::O4 106 1
8 {} o_1 -0.45000000000000001 {0.16730387 0.27614241 0.81858219} oxydiphenylene_pyromellitide_3::O5 107 1
1 {} hc 0.1268 {0.10955316 0.13628938 0.56482043} oxydiphenylene_pyromellitide_3::H1 108 1
1 {} hc 0.1268 {0.81095238 0.90733576 0.57215093} oxydiphenylene_pyromellitide_3::H2 109 1
1 {} hc 0.1268 {0.72812705 0.08278463 0.88628579} oxydiphenylene_pyromellitide_3::H3 110 1
1 {} hc 0.1268 {0.68023748 0.14043612 0.0528554} oxydiphenylene_pyromellitide_3::H4 111 1
1 {} hc 0.1268 {0.98628976 0.19910902 0.12199667} oxydiphenylene_pyromellitide_3::H5 112 1
1 {} hc 0.1268 {0.03611328 0.13785871 0.95658553} oxydiphenylene_pyromellitide_3::H6 113 1
1 {} hc 0.1268 {0.66599269 0.3019581 0.08783348} oxydiphenylene_pyromellitide_3::H7 114 1
1 {} hc 0.1268 {0.52381838 0.38941617 0.16544926} oxydiphenylene_pyromellitide_3::H8 115 1
1 {} hc 0.1268 {0.63088907 0.30730399 0.4548072} oxydiphenylene_pyromellitide_3::H9 116 1
1 {} hc 0.1268 {0.77188425 0.21543178 0.37651371} oxydiphenylene_pyromellitide_3::H10 117 1
6 {} c_1 0.50419999999999998 {0.40159118 0.39924468 0.40131369} oxydiphenylene_pyromellitide_4::C1 118 1
6 {} cp -0.017999999999999999 {0.38119951 0.48393874 0.47170869} oxydiphenylene_pyromellitide_4::C2 119 1
6 {} cp -0.017999999999999999 {0.46358339 0.54729818 0.47098703} oxydiphenylene_pyromellitide_4::C3 120 1
6 {} c_1 0.50419999999999998 {0.53355747 0.51104073 0.39457465} oxydiphenylene_pyromellitide_4::C4 121 1
7 {} nb -0.1124 {0.4988586 0.41806777 0.36349296} oxydiphenylene_pyromellitide_4::N1 122 1
6 {} cp -0.1268 {0.47453467 0.62743568 0.53540664} oxydiphenylene_pyromellitide_4::C5 123 1
6 {} cp -0.017999999999999999 {0.39516757 0.64285479 0.59923497} oxydiphenylene_pyromellitide_4::C6 124 1
6 {} cp -0.017999999999999999 {0.30949597 0.58458032 0.5963342} oxydiphenylene_pyromellitide_4::C7 125 1
6 {} cp -0.1268 {0.30011895 0.50269917 0.53340087} oxydiphenylene_pyromellitide_4::C8 126 1
6 {} c_1 0.50419999999999998 {0.23511299 0.63096233 0.66384246} oxydiphenylene_pyromellitide_4::C9 127 1
7 {} nb -0.1124 {0.27971691 0.71762314 0.70384091} oxydiphenylene_pyromellitide_4::N2 128 1
6 {} c_1 0.50419999999999998 {0.38051529 0.72445979 0.67165651} oxydiphenylene_pyromellitide_4::C10 129 1
6 {} cp 0.040000000000000001 {0.22737224 0.80099504 0.74361909} oxydiphenylene_pyromellitide_4::C11 130 1
6 {} cp -0.1268 {0.126127 0.8124328 0.72346642} oxydiphenylene_pyromellitide_4::C12 131 1
6 {} cp -0.1268 {0.07643797 0.89922373 0.74956287} oxydiphenylene_pyromellitide_4::C13 132 1
6 {} cpc 0.042000000000000003 {0.12866613 0.97939481 0.78966398} oxydiphenylene_pyromellitide_4::C14 133 1
6 {} cp -0.1268 {0.22739657 0.9648014 0.81840418} oxydiphenylene_pyromellitide_4::C15 134 1
6 {} cp -0.1268 {0.27621941 0.87595197 0.79737426} oxydiphenylene_pyromellitide_4::C16 135 1
8 {} oc -0.084000000000000005 {0.09156699 0.07512789 0.80475427} oxydiphenylene_pyromellitide_4::O1 136 1
6 {} cpc 0.042000000000000003 {0.11074333 0.27068584 0.7465409} oxydiphenylene_pyromellitide_4::C17 137 1
6 {} cp -0.1268 {0.00684891 0.22774736 0.75774031} oxydiphenylene_pyromellitide_4::C18 138 1
6 {} cp -0.1268 {0.93294318 0.26681605 0.68436054} oxydiphenylene_pyromellitide_4::C19 139 1
6 {} cp 0.040000000000000001 {0.96254383 0.31979225 0.60431412} oxydiphenylene_pyromellitide_4::C20 140 1
6 {} cp -0.1268 {0.06714525 0.33646103 0.583786} oxydiphenylene_pyromellitide_4::C21 141 1
6 {} cp -0.1268 {0.13806722 0.31094568 0.65013235} oxydiphenylene_pyromellitide_4::C22 142 1
8 {} o_1 -0.45000000000000001 {0.34969107 0.3287869 0.3799663} oxydiphenylene_pyromellitide_4::O2 143 1
8 {} o_1 -0.45000000000000001 {0.60739024 0.55251392 0.36178788} oxydiphenylene_pyromellitide_4::O3 144 1
8 {} o_1 -0.45000000000000001 {0.1505407 0.6012687 0.67949811} oxydiphenylene_pyromellitide_4::O4 145 1
8 {} o_1 -0.45000000000000001 {0.44090276 0.78673042 0.69696029} oxydiphenylene_pyromellitide_4::O5 146 1
1 {} hc 0.1268 {0.53940707 0.67575958 0.53601601} oxydiphenylene_pyromellitide_4::H1 147 1
1 {} hc 0.1268 {0.23369893 0.45681199 0.53207036} oxydiphenylene_pyromellitide_4::H2 148 1
1 {} hc 0.1268 {0.08345701 0.75296877 0.689494} oxydiphenylene_pyromellitide_4::H3 149 1
1 {} hc 0.1268 {0.99706535 0.90088252 0.73767322} oxydiphenylene_pyromellitide_4::H4 150 1
1 {} hc 0.1268 {0.26662426 0.02434922 0.85668024} oxydiphenylene_pyromellitide_4::H5 151 1
1 {} hc 0.1268 {0.35340983 0.86717577 0.81904252} oxydiphenylene_pyromellitide_4::H6 152 1
1 {} hc 0.1268 {0.98207318 0.24993 0.83266171} oxydiphenylene_pyromellitide_4::H7 153 1
1 {} hc 0.1268 {0.85447609 0.25439906 0.69942321} oxydiphenylene_pyromellitide_4::H8 154 1
1 {} hc 0.1268 {0.08751701 0.37195369 0.51394292} oxydiphenylene_pyromellitide_4::H9 155 1
1 {} hc 0.1268 {0.21621472 0.32699112 0.63690346} oxydiphenylene_pyromellitide_4::H10 156 1
6 {} c_1 0.50419999999999998 {0.82234844 0.43588788 0.5886151} oxydiphenylene_pyromellitide_5::C1 157 1
6 {} cp -0.017999999999999999 {0.80698213 0.5194452 0.5206537} oxydiphenylene_pyromellitide_5::C2 158 1
6 {} cp -0.017999999999999999 {0.85490944 0.49823538 0.43067761} oxydiphenylene_pyromellitide_5::C3 159 1
6 {} c_1 0.50419999999999998 {0.91340118 0.40589093 0.4446364} oxydiphenylene_pyromellitide_5::C4 160 1
7 {} nb -0.1124 {0.89429814 0.37390904 0.54458329} oxydiphenylene_pyromellitide_5::N1 161 1
6 {} cp -0.1268 {0.84570756 0.55953132 0.34792508} oxydiphenylene_pyromellitide_5::C5 162 1
6 {} cp -0.017999999999999999 {0.78940691 0.64465336 0.36389051} oxydiphenylene_pyromellitide_5::C6 163 1
6 {} cp -0.017999999999999999 {0.75059057 0.66932016 0.4568169} oxydiphenylene_pyromellitide_5::C7 164 1
6 {} cp -0.1268 {0.75633874 0.60726151 0.53859261} oxydiphenylene_pyromellitide_5::C8 165 1
6 {} c_1 0.50419999999999998 {0.69299143 0.76197706 0.4475512} oxydiphenylene_pyromellitide_5::C9 166 1
7 {} nb -0.1124 {0.69117966 0.78523487 0.34639405} oxydiphenylene_pyromellitide_5::N2 167 1
6 {} c_1 0.50419999999999998 {0.74984441 0.71764793 0.29122595} oxydiphenylene_pyromellitide_5::C10 168 1
6 {} cp 0.040000000000000001 {0.63964788 0.86823689 0.30778447} oxydiphenylene_pyromellitide_5::C11 169 1
6 {} cp -0.1268 {0.58067179 0.8598863 0.22276668} oxydiphenylene_pyromellitide_5::C12 170 1
6 {} cp -0.1268 {0.52164311 0.93934597 0.19227748} oxydiphenylene_pyromellitide_5::C13 171 1
6 {} cpc 0.042000000000000003 {0.52186749 0.0274139 0.24782115} oxydiphenylene_pyromellitide_5::C14 172 1
6 {} cp -0.1268 {0.58420288 0.0367753 0.33037503} oxydiphenylene_pyromellitide_5::C15 173 1
6 {} cp -0.1268 {0.64316578 0.9580996 0.36001503} oxydiphenylene_pyromellitide_5::C16 174 1
8 {} oc -0.084000000000000005 {0.46033511 0.10695959 0.23362194} oxydiphenylene_pyromellitide_5::O1 175 1
6 {} cpc 0.042000000000000003 {0.41442532 0.12840249 0.14429363} oxydiphenylene_pyromellitide_5::C17 176 1
6 {} cp -0.1268 {0.32617574 0.1824047 0.15209733} oxydiphenylene_pyromellitide_5::C18 177 1
6 {} cp -0.1268 {0.27857028 0.21293316 0.06557071} oxydiphenylene_pyromellitide_5::C19 178 1
6 {} cp -0.1268 {0.3176239 0.18930473 0.97234968} oxydiphenylene_pyromellitide_5::C20 179 1
6 {} cp -0.1268 {0.40556397 0.13496942 0.96637635} oxydiphenylene_pyromellitide_5::C21 180 1
6 {} cp -0.1268 {0.45542611 0.10501398 0.05199013} oxydiphenylene_pyromellitide_5::C22 181 1
8 {} o_1 -0.45000000000000001 {0.78121892 0.42057761 0.6686826} oxydiphenylene_pyromellitide_5::O2 182 1
8 {} o_1 -0.45000000000000001 {0.96924921 0.36417792 0.38700447} oxydiphenylene_pyromellitide_5::O3 183 1
8 {} o_1 -0.45000000000000001 {0.65171912 0.80784454 0.51472635} oxydiphenylene_pyromellitide_5::O4 184 1
8 {} o_1 -0.45000000000000001 {0.76032695 0.71903333 0.2015642} oxydiphenylene_pyromellitide_5::O5 185 1
1 {} hc 0.1268 {0.87804341 0.54105616 0.27607066} oxydiphenylene_pyromellitide_5::H1 186 1
1 {} hc 0.1268 {0.72283471 0.62546873 0.60996347} oxydiphenylene_pyromellitide_5::H2 187 1
1 {} hc 0.1268 {0.579165 0.79021596 0.18168748} oxydiphenylene_pyromellitide_5::H3 188 1
1 {} hc 0.1268 {0.47297603 0.93083292 0.12828092} oxydiphenylene_pyromellitide_5::H4 189 1
1 {} hc 0.1268 {0.58309293 0.10624442 0.37151323} oxydiphenylene_pyromellitide_5::H5 190 1
1 {} hc 0.1268 {0.68999787 0.9651375 0.42544094} oxydiphenylene_pyromellitide_5::H6 191 1
1 {} hc 0.1268 {0.29729436 0.20071232 0.22550024} oxydiphenylene_pyromellitide_5::H7 192 1
1 {} hc 0.1268 {0.21024173 0.25603679 0.0712724} oxydiphenylene_pyromellitide_5::H8 193 1
1 {} hc 0.1268 {0.4366471 0.11441014 0.89452759} oxydiphenylene_pyromellitide_5::H9 194 1
1 {} hc 0.1268 {0.52494836 0.06413036 0.04626629} oxydiphenylene_pyromellitide_5::H10 195 1
1 {} hn 0.35999999999999999 {0.83713535 0.49238471 0.76774227} H_head 196 1
1 {} hc 0.1268 {0.27917373 0.21355356 0.90558214} 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