iterations/neb0_image04_iter14.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 {} {0.21027013766 0.52776499215 0.318221967077} C1 1 1
14 {} {0.264192554412 0.490774731237 0.27642889463} Si1 2 1
14 {} {0.163584375199 0.536260149031 0.23723066336} Si2 3 1
8 {} {0.276784011232 0.523844624267 0.178602786951} O1 4 1
8 {} {0.304177017779 0.51105944784 0.3473550151} O2 5 1
6 {} {0.262238838814 0.397604140604 0.26938990721} C2 6 1
6 {} {0.132039854131 0.456546788362 0.21951055276} C3 7 1
8 {} {0.188082382741 0.562078180083 0.142945374539} O3 8 1
8 {} {0.12824027482 0.597358539753 0.26418759375} O4 9 1
14 {} {0.35565633612 0.540006331249 0.352494839232} Si3 10 1
7 {} {0.390376574419 0.477075894433 0.394137991905} N1 11 1
14 {} {0.444680184619 0.475398487577 0.35304643448} Si4 12 1
14 {} {0.37002412339 0.42286457335 0.476926270362} Si5 13 1
7 {} {0.340896676029 0.46066973869 0.562294040382} N2 14 1
7 {} {0.466443639317 0.555201709453 0.358857088302} N3 15 1
1 {} {0.198666790237 0.499146796548 0.376696269774} H1 16 1
1 {} {0.218119177223 0.578591539855 0.342399905912} H2 17 1
1 {} {0.251267692533 0.543989441104 0.147858411758} H3 18 1
1 {} {0.257083765575 0.374607962852 0.335218557972} H4 19 1
1 {} {0.293955122005 0.378559270054 0.242636031631} H5 20 1
1 {} {0.23546872642 0.380490757099 0.224703919866} H6 21 1
1 {} {0.1055254639 0.462731921001 0.169442685427} H7 22 1
1 {} {0.116501398691 0.438788498447 0.281690159816} H8 23 1
1 {} {0.154443883479 0.416737725661 0.19588043809} H9 24 1
1 {} {0.169584291512 0.585182346026 0.0997503662681} H10 25 1
1 {} {0.099851571468 0.585022821766 0.290242487898} H11 26 1
1 {} {0.37205240262 0.559949053684 0.262634616486} H12 27 1
1 {} {0.354534990037 0.598815338344 0.413527768201} H13 28 1
1 {} {0.468866646552 0.423187835872 0.405801376009} H14 29 1
1 {} {0.44695192652 0.458119635947 0.256424453827} H15 30 1
1 {} {0.338552073995 0.373710561575 0.436624148439} H16 31 1
1 {} {0.40950275659 0.388611667073 0.516174165634} H17 32 1
1 {} {0.309281617285 0.477153296506 0.551366751906} H18 33 1
1 {} {0.35689646888 0.491059201892 0.606299996633} H19 34 1
1 {} {0.489645479816 0.570117239028 0.313503089473} H20 35 1
1 {} {0.472313057598 0.577399455465 0.418726371045} H21 36 1
6 {} {0.649948534429 0.638071203911 0.494435137379} C4 37 1
14 {} {0.610522900704 0.574258232523 0.446625240422} Si6 38 1
14 {} {0.647570847971 0.724710732924 0.449592155701} Si7 39 1
8 {} {0.608055477249 0.582529328739 0.336904204623} O5 40 1
8 {} {0.630169352186 0.499498042483 0.470834280942} O6 41 1
6 {} {0.553574479285 0.580450626548 0.496059902073} C5 42 1
6 {} {0.599982931809 0.775181473195 0.494298412469} C6 43 1
8 {} {0.643297672212 0.71394273808 0.339115827856} O7 44 1
8 {} {0.695159795803 0.766087873716 0.465252033514} O8 45 1
14 {} {0.640744840361 0.421598451213 0.442955607099} Si8 46 1
7 {} {0.595400991661 0.369440564455 0.461062026588} N4 47 1
14 {} {0.575849893837 0.320196708377 0.372512321639} Si9 48 1
14 {} {0.570729443979 0.366114928161 0.5675354063} Si10 49 1
7 {} {0.605950942017 0.384864592058 0.65451240126} N5 50 1
7 {} {0.610884581579 0.257512993775 0.335217071136} N6 51 1
1 {} {0.64579805538 0.639597348235 0.567511062583} H22 52 1
1 {} {0.684002741286 0.619303642806 0.481993258329} H23 53 1
1 {} {0.620451843636 0.624852816039 0.315064568033} H24 54 1
1 {} {0.553574602958 0.570483235241 0.568111832185} H25 55 1
1 {} {0.531760740863 0.543300612808 0.464212411702} H26 56 1
1 {} {0.538989956982 0.630293569957 0.484852805874} H27 57 1
1 {} {0.599226048489 0.825609041528 0.464903849309} H28 58 1
1 {} {0.602036069908 0.780689059088 0.567247920046} H29 59 1
1 {} {0.567911224337 0.751017201519 0.479115470092} H30 60 1
1 {} {0.651291493584 0.751346479349 0.30114782717} H31 61 1
1 {} {0.695531436831 0.801117393865 0.509875703148} H32 62 1
1 {} {0.652287483488 0.416564290315 0.346187099288} H33 63 1
1 {} {0.679943277603 0.401233060271 0.497739927681} H34 64 1
1 {} {0.534085552897 0.288205514397 0.405367147584} H35 65 1
1 {} {0.567680707354 0.36306161395 0.292921097559} H36 66 1
1 {} {0.533539522831 0.415489505856 0.573764480117} H37 67 1
1 {} {0.553545035829 0.296662438362 0.579223886853} H38 68 1
1 {} {0.612529984952 0.433465039326 0.669411259141} H39 69 1
1 {} {0.632975209193 0.355771772653 0.667602972703} H40 70 1
1 {} {0.635500253626 0.268574905126 0.290953858925} H41 71 1
1 {} {0.62042163819 0.219725217175 0.376456265984} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end