iterations/neb0_image05_iter7.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 {} {0.212867818513 0.527295517618 0.322458614789} C1 1 1
14 {} {0.266797128019 0.490307000715 0.280664644965} Si1 2 1
14 {} {0.166192711517 0.535767685998 0.241437511808} Si2 3 1
8 {} {0.27940793754 0.523392470213 0.182863303821} O1 4 1
8 {} {0.306792927329 0.510593362224 0.351594615785} O2 5 1
6 {} {0.264835995527 0.397133737513 0.273590348139} C2 6 1
6 {} {0.134644773052 0.456051484949 0.223722540827} C3 7 1
8 {} {0.190655146151 0.561621007379 0.147195706177} O3 8 1
8 {} {0.130842390108 0.596847196068 0.268382309624} O4 9 1
14 {} {0.358274036027 0.53949114829 0.356726963227} Si3 10 1
7 {} {0.39302581746 0.476589487621 0.398327123313} N1 11 1
14 {} {0.447088675208 0.474907544813 0.356975142861} Si4 12 1
14 {} {0.372592935199 0.422443736012 0.481250055026} Si5 13 1
7 {} {0.343508338958 0.460189198651 0.566526519624} N2 14 1
7 {} {0.468535826695 0.554648854568 0.362392952865} N3 15 1
1 {} {0.201276623175 0.498668302837 0.380904814309} H1 16 1
1 {} {0.220726901489 0.578107637424 0.346615376197} H2 17 1
1 {} {0.25389383264 0.543500551876 0.152088472621} H3 18 1
1 {} {0.259695761905 0.374132100263 0.339428268303} H4 19 1
1 {} {0.296567022243 0.378075334323 0.246856702634} H5 20 1
1 {} {0.238074215937 0.380010738819 0.228928219561} H6 21 1
1 {} {0.10813133588 0.4622518184 0.173659210616} H7 22 1
1 {} {0.119109722599 0.438304800801 0.285909927708} H8 23 1
1 {} {0.1570572661 0.416250325932 0.200090810573} H9 24 1
1 {} {0.172185846838 0.584700771742 0.103967117553} H10 25 1
1 {} {0.102463520974 0.584546619253 0.294459056158} H11 26 1
1 {} {0.374649343854 0.559466795276 0.266871005855} H12 27 1
1 {} {0.357139747765 0.598307734456 0.417709587164} H13 28 1
1 {} {0.471490813913 0.422763333162 0.410022201057} H14 29 1
1 {} {0.449585268484 0.457632974571 0.260683732631} H15 30 1
1 {} {0.341161411447 0.373228882254 0.440839806706} H16 31 1
1 {} {0.412110957091 0.38813048026 0.520382507348} H17 32 1
1 {} {0.311904672911 0.476677123015 0.555587183306} H18 33 1
1 {} {0.35950141129 0.49057434525 0.610494724237} H19 34 1
1 {} {0.492212820536 0.569660825031 0.317801599179} H20 35 1
1 {} {0.474532858321 0.576967459456 0.422248846161} H21 36 1
6 {} {0.64734621837 0.638527741615 0.490139134253} C4 37 1
14 {} {0.60797518784 0.574767288108 0.442659778633} Si6 38 1
14 {} {0.644989113298 0.725227043204 0.445418442055} Si7 39 1
8 {} {0.60540014658 0.582988350469 0.332692414667} O5 40 1
8 {} {0.627513128197 0.500020841001 0.466590670729} O6 41 1
6 {} {0.551310928091 0.580943394829 0.4924722807} C5 42 1
6 {} {0.597392938628 0.77566086297 0.490094129551} C6 43 1
8 {} {0.640618741527 0.714409381834 0.334862108303} O7 44 1
8 {} {0.692571326302 0.766544624483 0.461028241068} O8 45 1
14 {} {0.638075181753 0.422034961121 0.438643025426} Si8 46 1
7 {} {0.592854891385 0.369988191759 0.457096978165} N4 47 1
14 {} {0.573315068206 0.320499684251 0.368322455255} Si9 48 1
14 {} {0.567975253071 0.366572746145 0.562776405144} Si10 49 1
7 {} {0.603422188728 0.385366439461 0.650302616299} N5 50 1
7 {} {0.608225509019 0.258000438962 0.330974188801} N6 51 1
1 {} {0.643189009864 0.640070720888 0.563270329308} H22 52 1
1 {} {0.681392222304 0.619791656051 0.47776804917} H23 53 1
1 {} {0.617858661139 0.625361547645 0.310836626166} H24 54 1
1 {} {0.551043900028 0.571012164615 0.564049949444} H25 55 1
1 {} {0.52977624428 0.543757358332 0.460546968194} H26 56 1
1 {} {0.536442448622 0.630779859388 0.480681423605} H27 57 1
1 {} {0.596618247896 0.826067752179 0.460688494585} H28 58 1
1 {} {0.599432301647 0.78116288628 0.563048235888} H29 59 1
1 {} {0.565306959248 0.751494639675 0.474896684934} H30 60 1
1 {} {0.648686509845 0.751822188652 0.296929757839} H31 61 1
1 {} {0.692926688309 0.801577011616 0.505634960869} H32 62 1
1 {} {0.649686325688 0.417048457841 0.341947201712} H33 63 1
1 {} {0.677334986007 0.401733387793 0.493530256784} H34 64 1
1 {} {0.531489204696 0.288704042001 0.401164148995} H35 65 1
1 {} {0.565077869981 0.363554837921 0.28872335318} H36 66 1
1 {} {0.53096027061 0.415966533562 0.569645456426} H37 67 1
1 {} {0.55094669648 0.29713520308 0.575071935691} H38 68 1
1 {} {0.60991903158 0.433960752757 0.665239263324} H39 69 1
1 {} {0.630389317275 0.356224835301 0.663429289468} H40 70 1
1 {} {0.632878685174 0.269054404782 0.28676782883} H41 71 1
1 {} {0.617802640223 0.220232330757 0.372207537267} H42 72 1
@end
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Constraints string {a b c A B G}
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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}}}
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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
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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