iterations/neb0_image08_iter26.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_image08
@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 {} {0.221352960478 0.525736388023 0.336170872768} C1 1 1
14 {} {0.275256536638 0.488735260341 0.294340196367} Si1 2 1
14 {} {0.17472432991 0.53421225222 0.255187860243} Si2 3 1
8 {} {0.287822375795 0.521596852741 0.196399001812} O1 4 1
8 {} {0.314897990895 0.509390290456 0.365403770457} O2 5 1
6 {} {0.273319012277 0.39552638423 0.287392130885} C2 6 1
6 {} {0.14312296743 0.454520047891 0.23741591316} C3 7 1
8 {} {0.199188597378 0.560299386323 0.160982847555} O3 8 1
8 {} {0.13931016282 0.595213348243 0.282248688257} O4 9 1
14 {} {0.366353424273 0.538173236639 0.369964391485} Si3 10 1
7 {} {0.400207146444 0.47403975947 0.411613894715} N1 11 1
14 {} {0.453551705727 0.472684493972 0.36596512221} Si4 12 1
14 {} {0.38065728844 0.42008226312 0.495568201011} Si5 13 1
7 {} {0.351746214912 0.458610218405 0.58101186977} N2 14 1
7 {} {0.46858955155 0.555907869627 0.362368631232} N3 15 1
1 {} {0.20973946545 0.49713035779 0.394626983933} H1 16 1
1 {} {0.229238241841 0.576558287452 0.36026854314} H2 17 1
1 {} {0.26234910001 0.541951532368 0.165706868153} H3 18 1
1 {} {0.268136235469 0.37248257294 0.353206262285} H4 19 1
1 {} {0.305031243214 0.376446570022 0.260616672155} H5 20 1
1 {} {0.246534937981 0.378490159671 0.24265271453} H6 21 1
1 {} {0.116597836388 0.460751059225 0.187372967732} H7 22 1
1 {} {0.127567759854 0.436829614757 0.299616334406} H8 23 1
1 {} {0.165483617454 0.414644451074 0.213830230362} H9 24 1
1 {} {0.180595316397 0.583190146757 0.117682937726} H10 25 1
1 {} {0.110905790507 0.582817301068 0.30828332047} H11 26 1
1 {} {0.382823774319 0.557791167508 0.280213838882} H12 27 1
1 {} {0.365707872733 0.596819151029 0.431614338911} H13 28 1
1 {} {0.479764146572 0.423717623007 0.421630243369} H14 29 1
1 {} {0.457304478747 0.451771698355 0.269590155714} H15 30 1
1 {} {0.349438296316 0.371207888291 0.454842881292} H16 31 1
1 {} {0.420633953265 0.386610389689 0.534006507149} H17 32 1
1 {} {0.320243464299 0.47519851874 0.569318264998} H18 33 1
1 {} {0.367913964918 0.489197502529 0.624533457841} H19 34 1
1 {} {0.497130464919 0.566123814177 0.327623679366} H20 35 1
1 {} {0.470199794105 0.577398015859 0.423795195499} H21 36 1
6 {} {0.641524382182 0.641486838398 0.476562661966} C4 37 1
14 {} {0.602483880843 0.577702415136 0.431949320419} Si6 38 1
14 {} {0.636850623216 0.727374211667 0.431334949035} Si7 39 1
8 {} {0.596068350432 0.585056901593 0.322090431937} O5 40 1
8 {} {0.619940752349 0.501308677087 0.45261575513} O6 41 1
6 {} {0.547942962787 0.58384769728 0.488446199748} C5 42 1
6 {} {0.58895665915 0.777101801318 0.476292064477} C6 43 1
8 {} {0.632366902708 0.715839649691 0.321048065121} O7 44 1
8 {} {0.684274208756 0.76867673396 0.447082239412} O8 45 1
14 {} {0.629836772885 0.423001803787 0.424827053076} Si8 46 1
7 {} {0.58434142166 0.371499326238 0.443474878649} N4 47 1
14 {} {0.564716705506 0.322088159949 0.354496583866} Si9 48 1
14 {} {0.559663661601 0.367938592309 0.549710036576} Si10 49 1
7 {} {0.595110482565 0.386802074844 0.636223743028} N5 50 1
7 {} {0.599707239011 0.259275755033 0.316946914674} N6 51 1
1 {} {0.634999403513 0.641480893136 0.548979069165} H22 52 1
1 {} {0.675399049968 0.6225058919 0.464465133763} H23 53 1
1 {} {0.608779637396 0.626462618599 0.297447538707} H24 54 1
1 {} {0.546599879188 0.575923167358 0.56116053264} H25 55 1
1 {} {0.531828231113 0.540642608667 0.456637702533} H26 56 1
1 {} {0.530007423237 0.63077223325 0.470105995741} H27 57 1
1 {} {0.588188096598 0.827528915838 0.446919175144} H28 58 1
1 {} {0.590974365071 0.782736771014 0.549230167353} H29 59 1
1 {} {0.556832834317 0.753101645098 0.461163513239} H30 60 1
1 {} {0.640163412347 0.753292696838 0.283077302466} H31 61 1
1 {} {0.684481920282 0.803383871019 0.491938651412} H32 62 1
1 {} {0.641198568858 0.418581072204 0.328228133159} H33 63 1
1 {} {0.668997622543 0.403232265657 0.479985696652} H34 64 1
1 {} {0.523052809158 0.290225974238 0.387576151987} H35 65 1
1 {} {0.556605475237 0.365100381307 0.275257180409} H36 66 1
1 {} {0.522741841115 0.417526880567 0.557266846028} H37 67 1
1 {} {0.542444558807 0.298600051255 0.561396413612} H38 68 1
1 {} {0.601379754777 0.435486829918 0.651649555106} H39 69 1
1 {} {0.622110415889 0.357659869561 0.649947389158} H40 70 1
1 {} {0.624369412399 0.270581870846 0.272969822349} H41 71 1
1 {} {0.609298119278 0.221619927205 0.358239469841} 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
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ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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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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Type string atom
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@data
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