./iterations/neb0_image03_iter11.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image03
@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 {} {0.20767030724 0.528238375987 0.314022427365} C1 1 1
14 {} {0.26160434267 0.491259826586 0.272257302003} Si1 2 1
14 {} {0.160990800418 0.536721903628 0.233011163148} Si2 3 1
8 {} {0.274184671645 0.524325409886 0.17442829294} O1 4 1
8 {} {0.301611463593 0.511511748271 0.343124141021} O2 5 1
6 {} {0.259637643464 0.398084184521 0.265194279238} C2 6 1
6 {} {0.129439360926 0.457014935284 0.215283597686} C3 7 1
8 {} {0.185508695874 0.562542548482 0.138751385406} O3 8 1
8 {} {0.125662170072 0.597869588146 0.259985555789} O4 9 1
14 {} {0.353101233275 0.540469640216 0.348335225722} Si3 10 1
7 {} {0.387820593724 0.477549458245 0.389918675647} N1 11 1
14 {} {0.442179657882 0.475916980767 0.348909475928} Si4 12 1
14 {} {0.367437824995 0.423353501241 0.472679650956} Si5 13 1
7 {} {0.338298961055 0.461126909761 0.558099732642} N2 14 1
7 {} {0.464080096979 0.555661287 0.35499545692} N3 15 1
1 {} {0.196073469128 0.499620829568 0.37249971599} H1 16 1
1 {} {0.215528095739 0.579066159006 0.338186398271} H2 17 1
1 {} {0.248677872812 0.544474972715 0.14364273775} H3 18 1
1 {} {0.254486815619 0.375082768573 0.33101526352} H4 19 1
1 {} {0.291351905096 0.379039747027 0.23844280139} H5 20 1
1 {} {0.232867765229 0.38096641893 0.220503898838} H6 21 1
1 {} {0.102925023145 0.463217135151 0.165225434532} H7 22 1
1 {} {0.113902002636 0.439272061832 0.277472606508} H8 23 1
1 {} {0.151849726045 0.417213341291 0.191671629761} H9 24 1
1 {} {0.16699368003 0.585646870509 0.0955761403374} H10 25 1
1 {} {0.0972642162506 0.58551293187 0.286028220142} H11 26 1
1 {} {0.369456956496 0.560430104135 0.258458367127} H12 27 1
1 {} {0.351936884942 0.599293398341 0.409327538688} H13 28 1
1 {} {0.466261065069 0.423614729602 0.401601454842} H14 29 1
1 {} {0.44435533023 0.458628143527 0.252238510682} H15 30 1
1 {} {0.335958807295 0.374181796751 0.432425117139} H16 31 1
1 {} {0.406903203749 0.389081979056 0.51197936561} H17 32 1
1 {} {0.306690722496 0.477633916002 0.54716828193} H18 33 1
1 {} {0.35429974074 0.491552322647 0.60209950746} H19 34 1
1 {} {0.487075792975 0.570626554466 0.309305200477} H20 35 1
1 {} {0.469920259584 0.57787023583 0.414835890901} H21 36 1
6 {} {0.652520096082 0.637587529804 0.498652950014} C4 37 1
14 {} {0.61305944097 0.573777521057 0.450744544313} Si6 38 1
14 {} {0.650171095893 0.724231075909 0.453793708816} Si7 39 1
8 {} {0.610677130161 0.582054799971 0.341058329003} O5 40 1
8 {} {0.632776290245 0.499026641646 0.475041211692} O6 41 1
6 {} {0.556027409608 0.579922180827 0.50001105334} C5 42 1
6 {} {0.602586304356 0.774687680334 0.498524538134} C6 43 1
8 {} {0.645923170488 0.713461413357 0.343302184119} O7 44 1
8 {} {0.697773947228 0.765606153577 0.469472599836} O8 45 1
14 {} {0.643315378304 0.421140837426 0.447114779845} Si8 46 1
7 {} {0.598018555738 0.368974529733 0.46542521819} N4 47 1
14 {} {0.578463642738 0.319645215151 0.376701293343} Si9 48 1
14 {} {0.573257013134 0.365603647372 0.571470275067} Si10 49 1
7 {} {0.608567335055 0.384394369994 0.658709632867} N5 50 1
7 {} {0.613445465704 0.25705561519 0.339399965104} N6 51 1
1 {} {0.648389844556 0.639126316111 0.571730509429} H22 52 1
1 {} {0.686585253475 0.618831623546 0.486192251343} H23 53 1
1 {} {0.62304745167 0.624378864692 0.319257485294} H24 54 1
1 {} {0.556109386925 0.569976790522 0.572145887548} H25 55 1
1 {} {0.534072350833 0.542883486678 0.46817440214} H26 56 1
1 {} {0.541534355098 0.629817845511 0.489005525061} H27 57 1
1 {} {0.601814593973 0.825117386493 0.469111517989} H28 58 1
1 {} {0.604625050233 0.78021732656 0.571472381117} H29 59 1
1 {} {0.570512100371 0.750540892573 0.483326582225} H30 60 1
1 {} {0.653887226647 0.750881530482 0.305331351997} H31 61 1
1 {} {0.698118504352 0.800641620555 0.514070667288} H32 62 1
1 {} {0.654875074661 0.416080744599 0.350387872183} H33 63 1
1 {} {0.682530271324 0.400761924887 0.501948230333} H34 64 1
1 {} {0.536666861152 0.28774790034 0.409596812799} H35 65 1
1 {} {0.570271043136 0.362594591039 0.297150716335} H36 66 1
1 {} {0.536137886116 0.415007289004 0.578010974803} H37 67 1
1 {} {0.556146368452 0.296180107748 0.583484086245} H38 68 1
1 {} {0.615117950156 0.433018669165 0.673641091844} H39 69 1
1 {} {0.635579257992 0.355288483432 0.671835730191} H40 70 1
1 {} {0.638066897807 0.268102661657 0.295176223029} H41 71 1
1 {} {0.623000696956 0.219264951489 0.380635093503} H42 72 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
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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