iterations/neb0_image04_iter27.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 {} {0.210359796072 0.527759819064 0.318277751895} C1 1 1
14 {} {0.264241221821 0.490698642639 0.276443470513} Si1 2 1
14 {} {0.163657177736 0.536221050741 0.237314664891} Si2 3 1
8 {} {0.276786254408 0.523582804113 0.178484467107} O1 4 1
8 {} {0.304179717894 0.511109655073 0.347389096245} O2 5 1
6 {} {0.262278936472 0.397525737692 0.269545547484} C2 6 1
6 {} {0.132095759544 0.456529679112 0.21961075641} C3 7 1
8 {} {0.188121061175 0.562097135635 0.14301721812} O3 8 1
8 {} {0.128312000634 0.597287055047 0.264423134288} O4 9 1
14 {} {0.355655201795 0.540030903878 0.352598634933} Si3 10 1
7 {} {0.39033066749 0.477002269026 0.394266930575} N1 11 1
14 {} {0.444589332782 0.475315546957 0.352737321701} Si4 12 1
14 {} {0.370044295025 0.422797749905 0.477088940724} Si5 13 1
7 {} {0.340901676453 0.460628730192 0.562454577188} N2 14 1
7 {} {0.465898433078 0.555516110596 0.357850949879} N3 15 1
1 {} {0.198720029522 0.499156680893 0.376733614005} H1 16 1
1 {} {0.218209955589 0.57860494182 0.342405765227} H2 17 1
1 {} {0.251313923496 0.543980799373 0.147859853274} H3 18 1
1 {} {0.257107547001 0.374499956237 0.335360572002} H4 19 1
1 {} {0.294001202916 0.378493353615 0.242775300888} H5 20 1
1 {} {0.235505703329 0.380502921647 0.22479835816} H6 21 1
1 {} {0.105587429633 0.462773183764 0.169548042894} H7 22 1
1 {} {0.116543530691 0.438832912086 0.281795083437} H8 23 1
1 {} {0.154472650368 0.416687768578 0.195993430394} H9 24 1
1 {} {0.169602030684 0.585217368878 0.0998387370083} H10 25 1
1 {} {0.0999053366048 0.58489235784 0.290406764017} H11 26 1
1 {} {0.372115467875 0.559993039569 0.262760992715} H12 27 1
1 {} {0.354582289026 0.598875358384 0.413725753895} H13 28 1
1 {} {0.468907527797 0.423321793319 0.405720986872} H14 29 1
1 {} {0.446892568742 0.457656857026 0.256039516636} H15 30 1
1 {} {0.338617727631 0.373677883309 0.436697252112} H16 31 1
1 {} {0.409578257457 0.388591202051 0.516195478805} H17 32 1
1 {} {0.309299870017 0.477106529794 0.55140273474} H18 33 1
1 {} {0.356910960695 0.491079500326 0.606399485054} H19 34 1
1 {} {0.489622124414 0.56976776224 0.313128709429} H20 35 1
1 {} {0.471484393722 0.577487172469 0.418024959192} H21 36 1
6 {} {0.650089223034 0.638220732991 0.494320786188} C4 37 1
14 {} {0.610707783666 0.574369083472 0.446845303946} Si6 38 1
14 {} {0.647535672429 0.724813510195 0.44941924573} Si7 39 1
8 {} {0.607780779712 0.582650165448 0.337137907711} O5 40 1
8 {} {0.630274771238 0.499552810217 0.470775735386} O6 41 1
6 {} {0.553905606303 0.580514353173 0.496873323072} C5 42 1
6 {} {0.599923345339 0.775229699563 0.494161292257} C6 43 1
8 {} {0.643365346598 0.713895478517 0.33894508947} O7 44 1
8 {} {0.695107552419 0.766228327676 0.465122507848} O8 45 1
14 {} {0.640735252028 0.421611268156 0.4429486191} Si8 46 1
7 {} {0.595351946558 0.369486392203 0.460925503849} N4 47 1
14 {} {0.575802100782 0.320281379566 0.372424125822} Si9 48 1
14 {} {0.570684256417 0.366091435547 0.56754096255} Si10 49 1
7 {} {0.605885128809 0.384861030526 0.654381259666} N5 50 1
7 {} {0.610802759689 0.257535072653 0.335043599703} N6 51 1
1 {} {0.645792135905 0.639606913499 0.567375752049} H22 52 1
1 {} {0.684145187178 0.619492191457 0.481887256505} H23 53 1
1 {} {0.620328411445 0.624770926817 0.314998334853} H24 54 1
1 {} {0.553829587752 0.570825373785 0.568992370819} H25 55 1
1 {} {0.532480869008 0.54288799556 0.464946363119} H26 56 1
1 {} {0.539107025989 0.630207539933 0.485110216204} H27 57 1
1 {} {0.599173454164 0.825644651634 0.464783763321} H28 58 1
1 {} {0.601986056582 0.780747172334 0.567107596356} H29 59 1
1 {} {0.567837967293 0.751096187352 0.479033370898} H30 60 1
1 {} {0.651254157023 0.751354835926 0.300998373607} H31 61 1
1 {} {0.695474155862 0.80118163064 0.509805406145} H32 62 1
1 {} {0.652233963144 0.416613538187 0.346176033852} H33 63 1
1 {} {0.679915929124 0.401257644352 0.497726814785} H34 64 1
1 {} {0.534031268998 0.288265573708 0.405247799679} H35 65 1
1 {} {0.567617074632 0.363086566613 0.29282984484} H36 66 1
1 {} {0.533444241328 0.415432888246 0.573822334849} H37 67 1
1 {} {0.553533217579 0.296612506002 0.579132733606} H38 68 1
1 {} {0.612468650115 0.433478105501 0.669278833561} H39 69 1
1 {} {0.632929209408 0.355828105241 0.667565563053} H40 70 1
1 {} {0.635403951731 0.268579933554 0.290775902631} H41 71 1
1 {} {0.620307739581 0.219689682863 0.376233357724} 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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@end
@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
UseColor int 0
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@data
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