iterations/neb0_image04_iter45.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 {} {0.210747225081 0.527800355791 0.31845957272} C1 1 1
14 {} {0.264445852427 0.490370576748 0.276874691109} Si1 2 1
14 {} {0.164117940703 0.536092262404 0.237688526772} Si2 3 1
8 {} {0.276695464204 0.521846291845 0.177971761051} O1 4 1
8 {} {0.304372852836 0.511431597686 0.347498601531} O2 5 1
6 {} {0.262556226834 0.397246994572 0.270410188371} C2 6 1
6 {} {0.132436030713 0.456488740177 0.220247246156} C3 7 1
8 {} {0.188400527565 0.562226759944 0.143441973665} O3 8 1
8 {} {0.128776425213 0.596678005967 0.265904205803} O4 9 1
14 {} {0.355835805142 0.540322272066 0.353373350431} Si3 10 1
7 {} {0.39015552104 0.476893679219 0.394802733943} N1 11 1
14 {} {0.443582355292 0.47442364464 0.350370927728} Si4 12 1
14 {} {0.370310474479 0.422614754408 0.477896712872} Si5 13 1
7 {} {0.341000818357 0.460289475219 0.563198542807} N2 14 1
7 {} {0.46231296573 0.556312365819 0.351490114696} N3 15 1
1 {} {0.199115226605 0.499202022462 0.376893352525} H1 16 1
1 {} {0.218815834233 0.578614695547 0.342397216253} H2 17 1
1 {} {0.251650040507 0.543888223869 0.147869564214} H3 18 1
1 {} {0.257285813943 0.373894794265 0.33589985569} H4 19 1
1 {} {0.294213601357 0.377976074064 0.243746943498} H5 20 1
1 {} {0.235788950277 0.380491180605 0.225527107071} H6 21 1
1 {} {0.105963815719 0.463028787439 0.170145076022} H7 22 1
1 {} {0.116782575076 0.439045144804 0.282532052736} H8 23 1
1 {} {0.154651292738 0.416415590698 0.196698521878} H9 24 1
1 {} {0.169716964639 0.585400145653 0.100471559411} H10 25 1
1 {} {0.100247526378 0.584135650366 0.291414156368} H11 26 1
1 {} {0.372382010649 0.560163504655 0.263956307574} H12 27 1
1 {} {0.354876357169 0.598849768808 0.414538031611} H13 28 1
1 {} {0.469176557724 0.42448695402 0.404976300235} H14 29 1
1 {} {0.446572040331 0.455213190323 0.254917219247} H15 30 1
1 {} {0.338974669163 0.373440860022 0.437204830844} H16 31 1
1 {} {0.410023652786 0.388423845787 0.516400423122} H17 32 1
1 {} {0.309483355369 0.476871891264 0.551784374728} H18 33 1
1 {} {0.356897708111 0.491146666965 0.606857022383} H19 34 1
1 {} {0.489320808483 0.568119573657 0.312531154793} H20 35 1
1 {} {0.466786022295 0.578152217657 0.41201871629} H21 36 1
6 {} {0.6507990287 0.638873854429 0.49366532952} C4 37 1
14 {} {0.611590676102 0.575070309484 0.447953402833} Si6 38 1
14 {} {0.647407886924 0.725178464749 0.448487177706} Si7 39 1
8 {} {0.606108561538 0.583333162787 0.338330675958} O5 40 1
8 {} {0.630972562346 0.499897193804 0.470600190421} O6 41 1
6 {} {0.556091979893 0.581195191927 0.501737886357} C5 42 1
6 {} {0.599608665426 0.775493087763 0.493310822265} C6 43 1
8 {} {0.64379965446 0.713737019193 0.338027268998} O7 44 1
8 {} {0.694689643395 0.767168793958 0.464268429558} O8 45 1
14 {} {0.640607954441 0.421691323193 0.442854007709} Si8 46 1
7 {} {0.594986190646 0.369903215978 0.46068835909} N4 47 1
14 {} {0.575480808302 0.320512536927 0.371771472065} Si9 48 1
14 {} {0.570303398595 0.366007065615 0.5669964627} Si10 49 1
7 {} {0.605571386023 0.384880807278 0.653988600542} N5 50 1
7 {} {0.610285821335 0.257737961685 0.334040743849} N6 51 1
1 {} {0.645916576124 0.639786445005 0.56653713461} H22 52 1
1 {} {0.684928034469 0.620757720954 0.481372581118} H23 53 1
1 {} {0.619581132212 0.624342569822 0.314633930144} H24 54 1
1 {} {0.555277958693 0.572731171054 0.574161026802} H25 55 1
1 {} {0.537001481385 0.540743549433 0.470040693661} H26 56 1
1 {} {0.539840811926 0.629254663395 0.486637298599} H27 57 1
1 {} {0.598819160399 0.825981916052 0.463923086055} H28 58 1
1 {} {0.601685347188 0.781068457496 0.566331650711} H29 59 1
1 {} {0.567406150679 0.7515670724 0.478488410715} H30 60 1
1 {} {0.651024058206 0.751420695904 0.2999690623} H31 61 1
1 {} {0.695145621026 0.801616231376 0.50936798143} H32 62 1
1 {} {0.651949193044 0.416900648167 0.345950233092} H33 63 1
1 {} {0.679825252229 0.401322078713 0.497739401787} H34 64 1
1 {} {0.533722027182 0.288670919778 0.40446294279} H35 65 1
1 {} {0.567204613084 0.363302799993 0.292117797642} H36 66 1
1 {} {0.532909169873 0.415025557024 0.574068252023} H37 67 1
1 {} {0.55346823765 0.296224963376 0.578521035764} H38 68 1
1 {} {0.612087569764 0.433706208782 0.668453193037} H39 69 1
1 {} {0.632726536013 0.356058290486 0.667363799699} H40 70 1
1 {} {0.634803737709 0.268635103729 0.289653937476} H41 71 1
1 {} {0.61957956409 0.21950726288 0.374884947437} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Table string {{}}
Type string atom
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@data
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