iterations/neb0_image04_iter25.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_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 {} {0.210341113894 0.527763025586 0.318267481092} C1 1 1
14 {} {0.264230877727 0.490717001906 0.276447778926} Si1 2 1
14 {} {0.163643954722 0.536227052513 0.237294359461} Si2 3 1
8 {} {0.276782458241 0.523628909047 0.178513433806} O1 4 1
8 {} {0.304183197878 0.511097974073 0.347378079631} O2 5 1
6 {} {0.262271652439 0.397546970423 0.269513244784} C2 6 1
6 {} {0.132084345827 0.456533059528 0.219593136942} C3 7 1
8 {} {0.18811690313 0.5620927614 0.143003691509} O3 8 1
8 {} {0.128300790793 0.597296596013 0.264378843198} O4 9 1
14 {} {0.355656325618 0.540026086138 0.352580220151} Si3 10 1
7 {} {0.390336739023 0.477020703652 0.394252598772} N1 11 1
14 {} {0.444597928494 0.475317202238 0.35280344527} Si4 12 1
14 {} {0.37004248236 0.422813689163 0.47705568984} Si5 13 1
7 {} {0.340900329679 0.460635639747 0.562419159999} N2 14 1
7 {} {0.465991989901 0.555441338071 0.358032365142} N3 15 1
1 {} {0.198710507155 0.499152924272 0.376722851392} H1 16 1
1 {} {0.218194103116 0.578603321022 0.342404160837} H2 17 1
1 {} {0.251305890736 0.543985018781 0.147856698117} H3 18 1
1 {} {0.257104456686 0.374521116603 0.335325482182} H4 19 1
1 {} {0.293991875808 0.37850384424 0.242751617758} H5 20 1
1 {} {0.235499510821 0.380500840955 0.224783113875} H6 21 1
1 {} {0.10557593479 0.462766262862 0.169527373359} H7 22 1
1 {} {0.116535406853 0.438823575837 0.281776227454} H8 23 1
1 {} {0.154467583059 0.416699785633 0.195972501776} H9 24 1
1 {} {0.169598229209 0.5852108412 0.0998213435949} H10 25 1
1 {} {0.0998936954827 0.584919056546 0.290376641909} H11 26 1
1 {} {0.372103181286 0.55998326497 0.262745504501} H12 27 1
1 {} {0.354574600363 0.598861146703 0.413683173332} H13 28 1
1 {} {0.468899939612 0.423298375855 0.405736869378} H14 29 1
1 {} {0.446910919648 0.457760324793 0.256125376217} H15 30 1
1 {} {0.338607687432 0.37368938718 0.436682415078} H16 31 1
1 {} {0.409564912139 0.388593807733 0.516190006492} H17 32 1
1 {} {0.309298478569 0.477116726444 0.551397996966} H18 33 1
1 {} {0.356907401013 0.491074959696 0.606377819063} H19 34 1
1 {} {0.489627036858 0.56984446468 0.313232275301} H20 35 1
1 {} {0.471650230496 0.577464241359 0.418129240476} H21 36 1
6 {} {0.650054672148 0.63818837551 0.494339970076} C4 37 1
14 {} {0.610672703109 0.574345568864 0.446793891775} Si6 38 1
14 {} {0.647539543084 0.724789927984 0.449454547381} Si7 39 1
8 {} {0.607833279826 0.582627110716 0.337078267903} O5 40 1
8 {} {0.630251226536 0.499544587941 0.470789015449} O6 41 1
6 {} {0.5538517073 0.580509089764 0.496729654737} C5 42 1
6 {} {0.599935240287 0.775222748303 0.494189219404} C6 43 1
8 {} {0.643353935983 0.713905097697 0.33897803229} O7 44 1
8 {} {0.695114662711 0.766200015327 0.465150632171} O8 45 1
14 {} {0.640736601873 0.421608330328 0.442950780286} Si8 46 1
7 {} {0.595360519072 0.369477667415 0.460953976643} N4 47 1
14 {} {0.575813206487 0.320262024511 0.372440692384} Si9 48 1
14 {} {0.570690053998 0.366096337852 0.567538446322} Si10 49 1
7 {} {0.605896050203 0.384858567907 0.65440605224} N5 50 1
7 {} {0.610819550182 0.257530071969 0.335073067804} N6 51 1
1 {} {0.645790952453 0.63960334972 0.567401512852} H22 52 1
1 {} {0.684108560246 0.619452251473 0.481905987959} H23 53 1
1 {} {0.620354286913 0.624788055971 0.315008728982} H24 54 1
1 {} {0.553770280311 0.570752227669 0.568824508339} H25 55 1
1 {} {0.532363844927 0.54297287245 0.464806732637} H26 56 1
1 {} {0.539084418124 0.630229582591 0.485054384926} H27 57 1
1 {} {0.599182756423 0.825637649437 0.464805318014} H28 58 1
1 {} {0.601994131035 0.780735472097 0.567137828801} H29 59 1
1 {} {0.567852892777 0.751082082715 0.479050095809} H30 60 1
1 {} {0.651260883287 0.751352900517 0.301027168359} H31 61 1
1 {} {0.69548553083 0.801165665918 0.509813997569} H32 62 1
1 {} {0.652243605261 0.416605514804 0.346177129239} H33 63 1
1 {} {0.679921948624 0.40125516896 0.497730124632} H34 64 1
1 {} {0.53404149685 0.288254030126 0.405268460807} H35 65 1
1 {} {0.567628431959 0.363079649415 0.292847689686} H36 66 1
1 {} {0.53346120079 0.415446806066 0.573811120737} H37 67 1
1 {} {0.553535198663 0.296620117051 0.579149517431} H38 68 1
1 {} {0.612481616606 0.4334790377 0.669304644378} H39 69 1
1 {} {0.632940361315 0.355816704383 0.667575071563} H40 70 1
1 {} {0.635420891284 0.268580039923 0.290811353586} H41 71 1
1 {} {0.620328927585 0.21969693871 0.376278294136} 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
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}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end