iterations/neb0_image04_iter75.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 {} {0.209966178276 0.527775282794 0.318373005682} C1 1 1
14 {} {0.263660982734 0.490697635532 0.275816326992} Si1 2 1
14 {} {0.163416162244 0.536350918562 0.237118075907} Si2 3 1
8 {} {0.27703409748 0.525611523783 0.179294799958} O1 4 1
8 {} {0.303723144602 0.510378508042 0.347502701059} O2 5 1
6 {} {0.262092073718 0.397616348697 0.268732559957} C2 6 1
6 {} {0.131736858426 0.456575142288 0.219101727166} C3 7 1
8 {} {0.187824761251 0.562149827589 0.142509395629} O3 8 1
8 {} {0.127718404385 0.597399840898 0.263047617027} O4 9 1
14 {} {0.355263022441 0.539859761514 0.351999303226} Si3 10 1
7 {} {0.390312934917 0.477086648591 0.394059165666} N1 11 1
14 {} {0.445246447929 0.475600857865 0.354421649889} Si4 12 1
14 {} {0.369720426518 0.422566148959 0.477755304715} Si5 13 1
7 {} {0.340846264515 0.461422762925 0.561663474429} N2 14 1
7 {} {0.469719617959 0.554613359933 0.364754336417} N3 15 1
1 {} {0.198345203102 0.498866365846 0.376761650295} H1 16 1
1 {} {0.217719428556 0.578846368257 0.34244833049} H2 17 1
1 {} {0.25099191969 0.544095244431 0.147661664106} H3 18 1
1 {} {0.257090983342 0.37521337643 0.334906057818} H4 19 1
1 {} {0.2939121756 0.378964786482 0.242142541879} H5 20 1
1 {} {0.235334307739 0.380593976269 0.224371653357} H6 21 1
1 {} {0.105121947851 0.462412958735 0.168820893143} H7 22 1
1 {} {0.116293321977 0.438505201678 0.28136319812} H8 23 1
1 {} {0.154504252172 0.417083123423 0.195350343349} H9 24 1
1 {} {0.169673252254 0.58488965495 0.0995765109801} H10 25 1
1 {} {0.0997209292183 0.585912046759 0.289415810101} H11 26 1
1 {} {0.371774468272 0.559962891443 0.260987811491} H12 27 1
1 {} {0.354529635402 0.598786677893 0.41294525929} H13 28 1
1 {} {0.469360157011 0.420984549671 0.407936999098} H14 29 1
1 {} {0.447222734788 0.460588538816 0.257780463393} H15 30 1
1 {} {0.338394053541 0.374014963873 0.436175602349} H16 31 1
1 {} {0.40919564431 0.38897294954 0.515572919124} H17 32 1
1 {} {0.309034532716 0.47715127724 0.550870024011} H18 33 1
1 {} {0.357281189375 0.490653026456 0.605674347416} H19 34 1
1 {} {0.490598241366 0.572640808602 0.312468974525} H20 35 1
1 {} {0.47621007197 0.576909807769 0.423764473135} H21 36 1
6 {} {0.649003303581 0.638073802769 0.494958695318} C4 37 1
14 {} {0.609729137746 0.573527341958 0.445300731089} Si6 38 1
14 {} {0.647520400723 0.724570596193 0.449792508757} Si7 39 1
8 {} {0.609640590221 0.581689063778 0.334821587907} O5 40 1
8 {} {0.62960164397 0.499198624275 0.470925052197} O6 41 1
6 {} {0.551904356468 0.580155333235 0.492471648969} C5 42 1
6 {} {0.600324199686 0.774975547805 0.495043618806} C6 43 1
8 {} {0.642864771059 0.713896835509 0.339854125667} O7 44 1
8 {} {0.695179399138 0.764995777198 0.465428978456} O8 45 1
14 {} {0.640902466583 0.420953191023 0.442623387455} Si8 46 1
7 {} {0.595604225608 0.369261184975 0.461653262463} N4 47 1
14 {} {0.575905190866 0.320102318921 0.372987882449} Si9 48 1
14 {} {0.571209951823 0.366556913755 0.567585960609} Si10 49 1
7 {} {0.605807827574 0.384711843388 0.654042612727} N5 50 1
7 {} {0.611251268139 0.257131111558 0.335965072017} N6 51 1
1 {} {0.645963991223 0.639711422635 0.568374986245} H22 52 1
1 {} {0.682609179497 0.617906443084 0.48201349797} H23 53 1
1 {} {0.621127189321 0.625723091851 0.315281460773} H24 54 1
1 {} {0.552148389939 0.568467271188 0.5640904137} H25 55 1
1 {} {0.528112361502 0.545042762224 0.461078996491} H26 56 1
1 {} {0.538088355655 0.631626315781 0.483550189813} H27 57 1
1 {} {0.599563317838 0.825204669314 0.465176331527} H28 58 1
1 {} {0.602162143514 0.780364695313 0.568246850613} H29 59 1
1 {} {0.568464719687 0.750314601691 0.479280486082} H30 60 1
1 {} {0.651409405689 0.751404567622 0.302030574451} H31 61 1
1 {} {0.695810610639 0.801161592149 0.510463499149} H32 62 1
1 {} {0.652497860887 0.41637902574 0.3464884138} H33 63 1
1 {} {0.679981770133 0.400925428755 0.497441981611} H34 64 1
1 {} {0.534489207689 0.28817935535 0.405810051131} H35 65 1
1 {} {0.567962754435 0.362831483439 0.293737099782} H36 66 1
1 {} {0.533693749053 0.416167553189 0.573308329083} H37 67 1
1 {} {0.553611161084 0.29671728497 0.579616903615} H38 68 1
1 {} {0.61290546821 0.433127418402 0.670183617692} H39 69 1
1 {} {0.633272871053 0.355751170314 0.667850441774} H40 70 1
1 {} {0.635930768661 0.268729146279 0.291627048724} H41 71 1
1 {} {0.620834048282 0.220015039159 0.377556860509} 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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Atom2 reference AsymmetricAtom
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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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Type string atom
UseColor int 0
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@data
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