iterations/neb0_image07_iter26.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_image07
@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 {} {0.218442245858 0.5262904089 0.331426438178} C1 1 1
14 {} {0.272350221098 0.489267631073 0.289595680931} Si1 2 1
14 {} {0.17177101488 0.534780935816 0.250490599693} Si2 3 1
8 {} {0.284933759487 0.522132101444 0.191656628327} O1 4 1
8 {} {0.312124604686 0.509834964812 0.360573388618} O2 5 1
6 {} {0.270423352187 0.396073976759 0.282704831751} C2 6 1
6 {} {0.140224317634 0.455046803287 0.232720855376} C3 7 1
8 {} {0.196237853554 0.560800344313 0.156272759883} O3 8 1
8 {} {0.136385054921 0.595802149461 0.277599835703} O4 9 1
14 {} {0.36362783226 0.538630061148 0.365455323987} Si3 10 1
7 {} {0.397768416645 0.474905082785 0.407204478984} N1 11 1
14 {} {0.451408799253 0.473296366788 0.363070982443} Si4 12 1
14 {} {0.377917143304 0.420903947605 0.490647962734} Si5 13 1
7 {} {0.348914799914 0.459115781724 0.576016537651} N2 14 1
7 {} {0.468869836877 0.555750199427 0.362726226923} N3 15 1
1 {} {0.206840564736 0.497670936589 0.389903467821} H1 16 1
1 {} {0.226331319133 0.57711243158 0.355583141138} H2 17 1
1 {} {0.259454431652 0.542490637852 0.16099639951} H3 18 1
1 {} {0.265253662485 0.373034125811 0.348511914043} H4 19 1
1 {} {0.302140452444 0.377031426231 0.255936147372} H5 20 1
1 {} {0.243652786206 0.379035911932 0.237977773181} H6 21 1
1 {} {0.113708928622 0.461259924526 0.182682819086} H7 22 1
1 {} {0.124682962019 0.437354091482 0.294928568371} H8 23 1
1 {} {0.162614400287 0.415205641419 0.209151007601} H9 24 1
1 {} {0.177691910172 0.583750263368 0.112946049891} H10 25 1
1 {} {0.107986650771 0.583365977603 0.303612675211} H11 26 1
1 {} {0.380102725474 0.558395407234 0.275680292207} H12 27 1
1 {} {0.362793870382 0.597342088467 0.426874361256} H13 28 1
1 {} {0.477005825752 0.423255495804 0.417875334622} H14 29 1
1 {} {0.454689280475 0.453924416972 0.266655096695} H15 30 1
1 {} {0.346624179418 0.371932878694 0.450013407495} H16 31 1
1 {} {0.417719196317 0.387117684576 0.529322172543} H17 32 1
1 {} {0.317369922922 0.47569226515 0.564589522273} H18 33 1
1 {} {0.365028004302 0.48966506621 0.619694179441} H19 34 1
1 {} {0.495985482468 0.567138105979 0.32445432599} H20 35 1
1 {} {0.472459053737 0.577044862723 0.423992049587} H21 36 1
6 {} {0.64330449127 0.64037683175 0.481173740017} C4 37 1
14 {} {0.604286427715 0.576631885766 0.435294105107} Si6 38 1
14 {} {0.639552084049 0.726581005093 0.436145763737} Si7 39 1
8 {} {0.599131837111 0.584418776841 0.325511293782} O5 40 1
8 {} {0.622505832849 0.500870277846 0.457470160056} O6 41 1
6 {} {0.548869616613 0.582869960572 0.489481861931} C5 42 1
6 {} {0.591826160729 0.776621604912 0.481096881184} C6 43 1
8 {} {0.635063904644 0.715375126936 0.32578506843} O7 44 1
8 {} {0.687058849177 0.767903436753 0.451856145345} O8 45 1
14 {} {0.632656060112 0.422759660157 0.429614010413} Si8 46 1
7 {} {0.587257913125 0.370977682243 0.448102258189} N4 47 1
14 {} {0.567689944327 0.321544992499 0.359150040466} Si9 48 1
14 {} {0.562535143049 0.367489469735 0.554239253176} Si10 49 1
7 {} {0.597959666646 0.38633597707 0.64085099901} N5 50 1
7 {} {0.60262181464 0.258768728368 0.321644473268} N6 51 1
1 {} {0.637784990585 0.640999351417 0.553898769351} H22 52 1
1 {} {0.677220405966 0.621501639034 0.468950341023} H23 53 1
1 {} {0.611921813854 0.626047762327 0.30202890646} H24 54 1
1 {} {0.548016220215 0.574090954035 0.561791753259} H25 55 1
1 {} {0.530548256807 0.541815676977 0.457629533311} H26 56 1
1 {} {0.53210724823 0.630983784726 0.473697246683} H27 57 1
1 {} {0.591083336148 0.827033559553 0.451657409835} H28 58 1
1 {} {0.59386468516 0.782218094128 0.554021980144} H29 59 1
1 {} {0.559720427549 0.752573964629 0.465913721498} H30 60 1
1 {} {0.643080956984 0.752756144082 0.287841930176} H31 61 1
1 {} {0.68735545851 0.802747253686 0.496619139586} H32 62 1
1 {} {0.644092654506 0.418104367983 0.332996004706} H33 63 1
1 {} {0.671850726762 0.402784529723 0.484627378995} H34 64 1
1 {} {0.525991073713 0.289726930869 0.392244361906} H35 65 1
1 {} {0.559542675368 0.364569204415 0.279878954305} H36 66 1
1 {} {0.525493101824 0.41699408891 0.561404984689} H37 67 1
1 {} {0.545381168303 0.298115882026 0.566119016224} H38 68 1
1 {} {0.604295580068 0.434991985419 0.656355120098} H39 69 1
1 {} {0.62495188553 0.357139703805 0.654550327471} H40 70 1
1 {} {0.627300580083 0.270036395663 0.277651426292} H41 71 1
1 {} {0.612219997701 0.221095860916 0.362970518444} 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}}}
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@data
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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@data
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