iterations/neb0_image02_iter28.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_image02
@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 {} {0.205110941974 0.528756936165 0.309817279622} C1 1 1
14 {} {0.259028534206 0.491704477566 0.268050078104} Si1 2 1
14 {} {0.158376561971 0.53720014661 0.228886358849} Si2 3 1
8 {} {0.271616744156 0.524717666611 0.170169572128} O1 4 1
8 {} {0.299014111079 0.511965030132 0.338934076087} O2 5 1
6 {} {0.257039366682 0.398527795734 0.26110223091} C2 6 1
6 {} {0.126835657698 0.457481814673 0.211120966007} C3 7 1
8 {} {0.182825866113 0.562923402648 0.134503839286} O3 8 1
8 {} {0.123055759575 0.598351719272 0.255920966387} O4 9 1
14 {} {0.350518902201 0.540938401978 0.344150646825} Si3 10 1
7 {} {0.385268449663 0.478052762671 0.385808133068} N1 11 1
14 {} {0.439660065031 0.476416802467 0.34475289156} Si4 12 1
14 {} {0.364903779695 0.423848788213 0.468573410892} Si5 13 1
7 {} {0.335698197964 0.461552668848 0.553969173148} N2 14 1
7 {} {0.461636316059 0.55611779344 0.350869388917} N3 15 1
1 {} {0.193483228342 0.500143011037 0.368289575646} H1 16 1
1 {} {0.212960117815 0.579608424762 0.333933073734} H2 17 1
1 {} {0.246130170505 0.544939706913 0.139419612759} H3 18 1
1 {} {0.251875447505 0.375478345953 0.326903927618} H4 19 1
1 {} {0.288765448649 0.379510149124 0.234325913804} H5 20 1
1 {} {0.230271782199 0.381509368734 0.216343602038} H6 21 1
1 {} {0.100341391259 0.463713386699 0.16103514404} H7 22 1
1 {} {0.1112795009 0.439750192591 0.273284295684} H8 23 1
1 {} {0.149241651426 0.417673817458 0.187507038595} H9 24 1
1 {} {0.164343426004 0.58615306804 0.0913866523413} H10 25 1
1 {} {0.0946663588919 0.585938263969 0.281942092051} H11 26 1
1 {} {0.366919942606 0.560985057365 0.25424930291} H12 27 1
1 {} {0.349364715212 0.599829059737 0.405224339928} H13 28 1
1 {} {0.463662847983 0.423954463929 0.397350280595} H14 29 1
1 {} {0.441759387109 0.459015424504 0.247936824783} H15 30 1
1 {} {0.333451382065 0.374698954407 0.428226169192} H16 31 1
1 {} {0.404375201564 0.389553711807 0.507785318276} H17 32 1
1 {} {0.304090758523 0.478027982916 0.542876340484} H18 33 1
1 {} {0.351669018498 0.492061965027 0.597900690971} H19 34 1
1 {} {0.484558987387 0.571037436921 0.304944106951} H20 35 1
1 {} {0.467363621877 0.578348551281 0.410788967323} H21 36 1
6 {} {0.655136559565 0.63716342374 0.502785643033} C4 37 1
14 {} {0.615633461193 0.573315620619 0.455028995026} Si6 38 1
14 {} {0.652713773419 0.723814897422 0.457966205891} Si7 39 1
8 {} {0.613176012276 0.581608839244 0.345397596106} O5 40 1
8 {} {0.635403883818 0.498564186795 0.479233534957} O6 41 1
6 {} {0.558570502814 0.579400637902 0.504294391226} C5 42 1
6 {} {0.605152731761 0.774260990961 0.502744028428} C6 43 1
8 {} {0.648413555243 0.712994309693 0.347486544871} O7 44 1
8 {} {0.700315248502 0.765225786432 0.473505832451} O8 45 1
14 {} {0.645973978168 0.420679651226 0.451284891705} Si8 46 1
7 {} {0.600653514745 0.368501298681 0.46954891031} N4 47 1
14 {} {0.581070130539 0.319234072784 0.380775880724} Si9 48 1
14 {} {0.575882668317 0.365037369674 0.575669225359} Si10 49 1
7 {} {0.611262114832 0.383978185266 0.662670470432} N5 50 1
7 {} {0.61596677376 0.256499420631 0.343393581935} N6 51 1
1 {} {0.651005505117 0.638648572045 0.575879254088} H22 52 1
1 {} {0.689211294273 0.618451047572 0.490299713873} H23 53 1
1 {} {0.625596868366 0.623862137616 0.32347681335} H24 54 1
1 {} {0.558631695766 0.569565868122 0.576453525976} H25 55 1
1 {} {0.536594904612 0.542353019576 0.472455459573} H26 56 1
1 {} {0.544082695685 0.629317896195 0.493222358955} H27 57 1
1 {} {0.604405259364 0.824664122304 0.473298542414} H28 58 1
1 {} {0.607197718604 0.779811309173 0.57567796748} H29 59 1
1 {} {0.573081149969 0.750112012859 0.487555792035} H30 60 1
1 {} {0.656484690064 0.750366513565 0.309526058352} H31 61 1
1 {} {0.70068520114 0.800187175238 0.518214758195} H32 62 1
1 {} {0.657456061543 0.41561392065 0.354604579024} H33 63 1
1 {} {0.685148983635 0.400308781365 0.506205755627} H34 64 1
1 {} {0.539294819107 0.287405271436 0.413805085075} H35 65 1
1 {} {0.572895784596 0.362171290017 0.301362966326} H36 66 1
1 {} {0.538692178306 0.414413596454 0.582285901123} H37 67 1
1 {} {0.558795707612 0.295639064477 0.587678754858} H38 68 1
1 {} {0.617635574471 0.432500868931 0.677794556272} H39 69 1
1 {} {0.63812949461 0.35484872494 0.676053384458} H40 70 1
1 {} {0.640630178303 0.267611891584 0.299213867637} H41 71 1
1 {} {0.625533547244 0.218684609992 0.38467501874} 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
Order 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
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@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