iterations/neb0_image02_iter33.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 {} {0.205119978243 0.528795257586 0.309779017065} C1 1 1
14 {} {0.258988776381 0.491694379408 0.268048965226} Si1 2 1
14 {} {0.158371939998 0.53719439095 0.228897140295} Si2 3 1
8 {} {0.271603511182 0.524553652256 0.170115847088} O1 4 1
8 {} {0.299109604648 0.511981358005 0.338932718139} O2 5 1
6 {} {0.257035740307 0.398523666798 0.26117280833} C2 6 1
6 {} {0.126824900169 0.457478098932 0.211146713094} C3 7 1
8 {} {0.182777970157 0.562883120112 0.134449110022} O3 8 1
8 {} {0.123063458794 0.598320377911 0.256068424934} O4 9 1
14 {} {0.350516638562 0.541005798123 0.344198573037} Si3 10 1
7 {} {0.385309542571 0.478117269251 0.385828102607} N1 11 1
14 {} {0.43965101766 0.47632637457 0.344634220854} Si4 12 1
14 {} {0.364956291358 0.423856860705 0.46865403296} Si5 13 1
7 {} {0.335698945358 0.461505625502 0.554019980277} N2 14 1
7 {} {0.461640327793 0.55604483486 0.350696357636} N3 15 1
1 {} {0.19349700717 0.50018640287 0.368247364999} H1 16 1
1 {} {0.212993074066 0.579639035193 0.333853567429} H2 17 1
1 {} {0.246159132018 0.544936884721 0.139360610773} H3 18 1
1 {} {0.251853255641 0.375406114869 0.326921944854} H4 19 1
1 {} {0.288747311409 0.379470728585 0.234415076976} H5 20 1
1 {} {0.230262278684 0.381541629898 0.216385667855} H6 21 1
1 {} {0.100339711302 0.463753857259 0.161020181506} H7 22 1
1 {} {0.111244206364 0.4397617745 0.273301149629} H8 23 1
1 {} {0.149224256595 0.417656928943 0.187531442328} H9 24 1
1 {} {0.164300362848 0.586163974841 0.0914361301205} H10 25 1
1 {} {0.0946757482013 0.585890053154 0.282020610455} H11 26 1
1 {} {0.366941731562 0.561026734062 0.254380704721} H12 27 1
1 {} {0.349372626577 0.599805426355 0.405234843792} H13 28 1
1 {} {0.463646823227 0.423913183399 0.397243551424} H14 29 1
1 {} {0.441743825114 0.458940919687 0.247934750394} H15 30 1
1 {} {0.333506301584 0.374715133814 0.428205509262} H16 31 1
1 {} {0.404416045303 0.389546460197 0.507772136577} H17 32 1
1 {} {0.304080748145 0.477971394578 0.54281347967} H18 33 1
1 {} {0.351606210596 0.492081444751 0.597858477171} H19 34 1
1 {} {0.484586556985 0.570973959197 0.304954881847} H20 35 1
1 {} {0.467307236599 0.578371725562 0.410638414435} H21 36 1
6 {} {0.655150100293 0.637205474529 0.502756210616} C4 37 1
14 {} {0.61565451103 0.57327606913 0.455151690454} Si6 38 1
14 {} {0.652710702828 0.723838101124 0.457978012218} Si7 39 1
8 {} {0.613058624707 0.581643387726 0.345482248153} O5 40 1
8 {} {0.63546965227 0.498626392372 0.479216819734} O6 41 1
6 {} {0.558597875554 0.57941075192 0.504497882898} C5 42 1
6 {} {0.605136603838 0.774304824616 0.502764105849} C6 43 1
8 {} {0.648405353887 0.712993360614 0.347441169006} O7 44 1
8 {} {0.700276144169 0.765300936922 0.473368677998} O8 45 1
14 {} {0.645982079844 0.420724929119 0.451447135699} Si8 46 1
7 {} {0.600665984482 0.368440242172 0.469396427407} N4 47 1
14 {} {0.581133865743 0.319304536004 0.380895025087} Si9 48 1
14 {} {0.575984445865 0.365093486857 0.575745603571} Si10 49 1
7 {} {0.610998760083 0.383887388403 0.662172347184} N5 50 1
7 {} {0.615961274459 0.256351612437 0.343265956629} N6 51 1
1 {} {0.651039836289 0.638658185548 0.57583216908} H22 52 1
1 {} {0.689246743213 0.618561976503 0.490230547256} H23 53 1
1 {} {0.625563077623 0.623843660323 0.323472559143} H24 54 1
1 {} {0.558606342067 0.569647798226 0.576683123697} H25 55 1
1 {} {0.536701898389 0.542280380825 0.472665498603} H26 56 1
1 {} {0.544080817106 0.629249709491 0.493285315881} H27 57 1
1 {} {0.604395926215 0.824701549629 0.473271702415} H28 58 1
1 {} {0.607184643451 0.779870249422 0.575703721059} H29 59 1
1 {} {0.573063776106 0.750163951795 0.487588476574} H30 60 1
1 {} {0.656495682082 0.75035040823 0.30948181045} H31 61 1
1 {} {0.700668713201 0.800237049784 0.518199251133} H32 62 1
1 {} {0.657460565196 0.415627401155 0.354551243539} H33 63 1
1 {} {0.685179806896 0.400338062143 0.506247764222} H34 64 1
1 {} {0.539289474545 0.287503251343 0.413812527896} H35 65 1
1 {} {0.572903346635 0.362247776927 0.301313091797} H36 66 1
1 {} {0.538657964234 0.414298080186 0.582386389801} H37 67 1
1 {} {0.558839494807 0.295505868011 0.587704785348} H38 68 1
1 {} {0.61763701489 0.432766527235 0.677866071488} H39 69 1
1 {} {0.638326753638 0.354696016769 0.676215673168} H40 70 1
1 {} {0.640545108579 0.267587219942 0.299150884999} H41 71 1
1 {} {0.625431807624 0.218731476566 0.384393711196} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end