./neb0_image04_initial.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.354788500099 0.545451979918 0.422425085344} C1 1 1
14 {} {0.335752014954 0.512449428484 0.533481092243} Si1 2 1
14 {} {0.41003017896 0.58756895127 0.418239990402} Si2 3 1
8 {} {0.338991212215 0.572721622977 0.608746882477} O1 4 1
8 {} {0.282830984055 0.490460799798 0.525545814443} O2 5 1
6 {} {0.367385926578 0.436484022944 0.568875449609} C2 6 1
6 {} {0.459101070193 0.529968912086 0.411964271317} C3 7 1
8 {} {0.411627712103 0.631990906897 0.513336066457} O3 8 1
8 {} {0.410350683607 0.638457405829 0.330453330875} O4 9 1
14 {} {0.230501759513 0.49607533363 0.556153900026} Si3 10 1
7 {} {0.210851200103 0.417354126594 0.587587007148} N1 11 1
14 {} {0.174814905655 0.412998664187 0.679431624946} Si4 12 1
14 {} {0.226456307636 0.347342390984 0.523652116295} Si5 13 1
7 {} {0.227674530131 0.359708555812 0.410034889443} N2 14 1
7 {} {0.127308478937 0.461333940342 0.672250122554} N3 15 1
1 {} {0.354340308463 0.50501934924 0.372391507592} H1 16 1
1 {} {0.329856191466 0.58262458118 0.400426285931} H2 17 1
1 {} {0.362778358466 0.604854264351 0.595690481102} H3 18 1
1 {} {0.364065321542 0.395486004858 0.520377345827} H4 19 1
1 {} {0.354711427077 0.418427208584 0.633379337433} H5 20 1
1 {} {0.403098127469 0.447461320587 0.577168864381} H6 21 1
1 {} {0.490881407482 0.557617703929 0.411189511906} H7 22 1
1 {} {0.457674996918 0.499378867025 0.350992656513} H8 23 1
1 {} {0.46006555677 0.495807354349 0.469395201921} H9 24 1
1 {} {0.436885532299 0.661295458421 0.523622975542} H10 25 1
1 {} {0.438692817101 0.647266981694 0.301682324438} H11 26 1
1 {} {0.22471255502 0.541719069686 0.634168881691} H12 27 1
1 {} {0.204976229153 0.522617745279 0.478457658356} H13 28 1
1 {} {0.161923188052 0.341303377528 0.68756446358} H14 29 1
1 {} {0.197850593802 0.43733763125 0.761332273452} H15 30 1
1 {} {0.272381664657 0.325653713238 0.548561042103} H16 31 1
1 {} {0.193321834244 0.293924553272 0.543925826755} H17 32 1
1 {} {0.254107678293 0.383710247833 0.382095489436} H18 33 1
1 {} {0.19919931774 0.370374158437 0.376028152977} H19 34 1
1 {} {0.127110366166 0.508919951408 0.696032084884} H20 35 1
1 {} {0.104634853959 0.455399107052 0.622486557159} H21 36 1
6 {} {0.587172888974 0.337206332546 0.309440046276} C4 37 1
14 {} {0.582396602868 0.370775858472 0.426421299949} Si6 38 1
14 {} {0.571221974597 0.248119939184 0.291530692153} Si7 39 1
8 {} {0.611022692556 0.32170275475 0.494447545605} O5 40 1
8 {} {0.605044448392 0.445811636479 0.431446926353} O6 41 1
6 {} {0.52314038538 0.379475228606 0.463054805451} C5 42 1
6 {} {0.51031971274 0.237515734994 0.267891234843} C6 43 1
8 {} {0.586503766899 0.209488892563 0.385802942204} O7 44 1
8 {} {0.600939938148 0.211123968728 0.21164231722} O8 45 1
14 {} {0.648773667671 0.49066038582 0.460097475118} Si8 46 1
7 {} {0.633280457795 0.571741370253 0.487177173463} N4 47 1
14 {} {0.639526161851 0.599287256705 0.597473644502} Si9 48 1
14 {} {0.609394172242 0.625395436825 0.407687952382} Si10 49 1
7 {} {0.62038329756 0.606353556554 0.298113839487} N5 50 1
7 {} {0.69255144146 0.619103104409 0.633633342469} N6 51 1
1 {} {0.567757481954 0.368974868008 0.263497688761} H22 52 1
1 {} {0.622500317175 0.342352520822 0.289850480947} H23 53 1
1 {} {0.609471634424 0.274562659473 0.476964387588} H24 54 1
1 {} {0.504025186432 0.412451273109 0.418498512958} H25 55 1
1 {} {0.521926080965 0.400955396357 0.530572306774} H26 56 1
1 {} {0.506353721309 0.330566534763 0.465437594743} H27 57 1
1 {} {0.500982954862 0.184412856748 0.263234456353} H28 58 1
1 {} {0.501089425572 0.261698818854 0.204514788953} H29 59 1
1 {} {0.489897297917 0.260445111899 0.32061813852} H30 60 1
1 {} {0.589160149698 0.161142340203 0.383556101309} H31 61 1
1 {} {0.587730805586 0.20711259996 0.152922235004} H32 62 1
1 {} {0.670780063263 0.461845528234 0.540742572315} H33 63 1
1 {} {0.680506884825 0.490231202833 0.383453890902} H34 64 1
1 {} {0.612255427296 0.661548258265 0.604281224917} H35 65 1
1 {} {0.62340074959 0.546375830937 0.659508759192} H36 66 1
1 {} {0.559658168489 0.624480779429 0.415871654748} H37 67 1
1 {} {0.626323004672 0.694171174764 0.426395685581} H38 68 1
1 {} {0.604129241603 0.56760566176 0.268596725361} H39 69 1
1 {} {0.652065670825 0.609661866583 0.274302217293} H40 70 1
1 {} {0.713916933686 0.581947535014 0.65168952719} H41 71 1
1 {} {0.709495367599 0.658256363645 0.606569556245} H42 72 1
@end
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Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@data
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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