iterations/neb0_image05_iter2.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_image05
@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 {} {0.212829656132 0.527273694704 0.322379301951} C1 1 1
14 {} {0.266771051015 0.490308398821 0.280529176117} Si1 2 1
14 {} {0.166124083944 0.535798459398 0.24140912319} Si2 3 1
8 {} {0.279394567541 0.5235214445 0.182789073083} O1 4 1
8 {} {0.30671491484 0.510575870796 0.351547590266} O2 5 1
6 {} {0.264795304836 0.397110393906 0.273518489995} C2 6 1
6 {} {0.134597082211 0.456070855123 0.223628403007} C3 7 1
8 {} {0.190626966519 0.561591863846 0.147105259808} O3 8 1
8 {} {0.130778389379 0.596966042481 0.268238529824} O4 9 1
14 {} {0.358214560678 0.539485626264 0.356595520125} Si3 10 1
7 {} {0.392961163965 0.476578819819 0.398230023997} N1 11 1
14 {} {0.447405575802 0.475055289673 0.357393629417} Si4 12 1
14 {} {0.372573976688 0.422393460467 0.481030989204} Si5 13 1
7 {} {0.343461640172 0.460225465434 0.566436176529} N2 14 1
7 {} {0.46937258052 0.554784532781 0.363574595896} N3 15 1
1 {} {0.201211338826 0.498680831203 0.380886189597} H1 16 1
1 {} {0.220643790783 0.578112223808 0.346581372536} H2 17 1
1 {} {0.253812458673 0.543508350748 0.152047826507} H3 18 1
1 {} {0.259639899959 0.37417640794 0.339406506528} H4 19 1
1 {} {0.296521431941 0.378137971047 0.246721282364} H5 20 1
1 {} {0.238019545159 0.380014220261 0.228806191304} H6 21 1
1 {} {0.108074888079 0.462232023587 0.17357987104} H7 22 1
1 {} {0.119064275668 0.438305803002 0.285799197161} H8 23 1
1 {} {0.157004869765 0.416272229885 0.200002062378} H9 24 1
1 {} {0.172149842941 0.584703178896 0.103864876609} H10 25 1
1 {} {0.102401731514 0.584588966752 0.294346365666} H11 26 1
1 {} {0.374612605691 0.55947439246 0.266661257541} H12 27 1
1 {} {0.35708292646 0.598371366924 0.417685449522} H13 28 1
1 {} {0.471419205032 0.422625350538 0.410014036383} H14 29 1
1 {} {0.449509201119 0.457728233223 0.260579921385} H15 30 1
1 {} {0.341089281989 0.373222537323 0.440771189011} H16 31 1
1 {} {0.412042040344 0.388157622822 0.520346878323} H17 32 1
1 {} {0.311838403322 0.476685837632 0.555502533881} H18 33 1
1 {} {0.359485187495 0.490590162089 0.610468170934} H19 34 1
1 {} {0.492239605845 0.569702955045 0.317522726518} H20 35 1
1 {} {0.47519262306 0.5769130549 0.423537172302} H21 36 1
6 {} {0.647367073714 0.638530246756 0.490325383337} C4 37 1
14 {} {0.607875300665 0.574690213587 0.44239534219} Si6 38 1
14 {} {0.644999372317 0.725167441864 0.445458891293} Si7 39 1
8 {} {0.605607533748 0.582968149799 0.332744568093} O5 40 1
8 {} {0.627559724313 0.499932067843 0.466662952897} O6 41 1
6 {} {0.550779341399 0.580832436622 0.491430178755} C5 42 1
6 {} {0.59742461921 0.77561829588 0.490173460337} C6 43 1
8 {} {0.640678496796 0.714434287816 0.335006690763} O7 44 1
8 {} {0.692645495559 0.766523575685 0.461134858826} O8 45 1
14 {} {0.638185720287 0.42207204028 0.43876892342} Si8 46 1
7 {} {0.592851712231 0.369879302988 0.456894886096} N4 47 1
14 {} {0.573295696344 0.320677008524 0.368377783443} Si9 48 1
14 {} {0.568192512867 0.366584369503 0.563397690214} Si10 49 1
7 {} {0.603393803946 0.385336658413 0.650344662538} N5 50 1
7 {} {0.608343741367 0.257986300756 0.331118204835} N6 51 1
1 {} {0.643227288632 0.640070760652 0.563402001476} H22 52 1
1 {} {0.681427615181 0.619706058929 0.477866177022} H23 53 1
1 {} {0.617908149669 0.625331774709 0.310941982491} H24 54 1
1 {} {0.550956029288 0.570860473673 0.563567417425} H25 55 1
1 {} {0.528702253076 0.543888434101 0.459650147309} H26 56 1
1 {} {0.53635411351 0.630809262714 0.480603189318} H27 57 1
1 {} {0.59667842042 0.826056852522 0.460801574362} H28 58 1
1 {} {0.599489117626 0.781142737822 0.563104414009} H29 59 1
1 {} {0.56536257899 0.751450600808 0.474972989233} H30 60 1
1 {} {0.648730585715 0.75180979615 0.297053703001} H31 61 1
1 {} {0.692974752605 0.801574032366 0.505751225182} H32 62 1
1 {} {0.649733006407 0.417007015891 0.342040448592} H33 63 1
1 {} {0.677364110543 0.401687415062 0.49355624563} H34 64 1
1 {} {0.531524604769 0.288646130608 0.40127021939} H35 65 1
1 {} {0.565137976744 0.363531261386 0.288802212899} H36 66 1
1 {} {0.531008696523 0.415975508449 0.569574185544} H37 67 1
1 {} {0.550974867376 0.297183772203 0.575100120931} H38 68 1
1 {} {0.609976460796 0.433926902646 0.665305869256} H39 69 1
1 {} {0.630404625984 0.356226118246 0.663432607516} H40 70 1
1 {} {0.632964746646 0.26903452607 0.286871351225} H41 71 1
1 {} {0.617901044419 0.220207181881 0.372368609268} 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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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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