iterations/neb0_image04_iter35.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 {} {0.210928346017 0.52782821933 0.318550674033} C1 1 1
14 {} {0.264543811347 0.490232774337 0.277106140436} Si1 2 1
14 {} {0.164340283742 0.536015439703 0.237851113379} Si2 3 1
8 {} {0.276639317835 0.521004106722 0.177756078245} O1 4 1
8 {} {0.304478484219 0.51157390769 0.347528531887} O2 5 1
6 {} {0.26268957616 0.39713853472 0.270811134932} C2 6 1
6 {} {0.132594188345 0.456466210425 0.220556112965} C3 7 1
8 {} {0.188550253625 0.562282907073 0.143647492756} O3 8 1
8 {} {0.129010500761 0.596377796505 0.266608293712} O4 9 1
14 {} {0.355920215534 0.540444048797 0.353740734275} Si3 10 1
7 {} {0.390043886954 0.476852568896 0.395126550377} N1 11 1
14 {} {0.443081241509 0.473927420141 0.349313089616} Si4 12 1
14 {} {0.370444327152 0.422541424992 0.478266510526} Si5 13 1
7 {} {0.341041808063 0.460126112132 0.563533464732} N2 14 1
7 {} {0.460566386372 0.556661633761 0.348422522945} N3 15 1
1 {} {0.199303615323 0.499214222865 0.376954289561} H1 16 1
1 {} {0.21910986957 0.578627248962 0.342392465391} H2 17 1
1 {} {0.251810949609 0.543859035348 0.147858204572} H3 18 1
1 {} {0.257376592501 0.373608306059 0.336126518923} H4 19 1
1 {} {0.294313704325 0.377723676732 0.244219687265} H5 20 1
1 {} {0.235925347729 0.380488856156 0.225881521965} H6 21 1
1 {} {0.106144688671 0.463154846992 0.170428045601} H7 22 1
1 {} {0.116896746454 0.439144341372 0.282883435828} H8 23 1
1 {} {0.154737337084 0.41629931565 0.197037208307} H9 24 1
1 {} {0.169767430589 0.585491206079 0.1007622642} H10 25 1
1 {} {0.100399745417 0.583782200685 0.291901678138} H11 26 1
1 {} {0.372511206054 0.560242221629 0.264552352024} H12 27 1
1 {} {0.355022497688 0.598840988641 0.414917806414} H13 28 1
1 {} {0.469302647627 0.42504585836 0.404625948605} H14 29 1
1 {} {0.44645305762 0.454113410093 0.25439496117} H15 30 1
1 {} {0.339158509435 0.37335665395 0.437440495568} H16 31 1
1 {} {0.410241338945 0.388338808884 0.516489073725} H17 32 1
1 {} {0.309580028337 0.476764315706 0.551971281439} H18 33 1
1 {} {0.356891191938 0.49117785882 0.607066966025} H19 34 1
1 {} {0.489186695001 0.56737144864 0.312349492311} H20 35 1
1 {} {0.464578869111 0.578432832485 0.40907095662} H21 36 1
6 {} {0.651103141161 0.639178243062 0.493341090536} C4 37 1
14 {} {0.61201850799 0.575389738894 0.448424328189} Si6 38 1
14 {} {0.647321290254 0.725332996684 0.44804619263} Si7 39 1
8 {} {0.605315520474 0.583665186991 0.338837323498} O5 40 1
8 {} {0.631285982688 0.500069476065 0.470523462249} O6 41 1
6 {} {0.557175553694 0.581552607841 0.504100326456} C5 42 1
6 {} {0.599460186172 0.775628321844 0.492916310942} C6 43 1
8 {} {0.644014310143 0.713663753291 0.337591503236} O7 44 1
8 {} {0.694486060172 0.767610835076 0.463883350835} O8 45 1
14 {} {0.640550871111 0.421729728642 0.442810359472} Si8 46 1
7 {} {0.594808301131 0.370094351748 0.460567243154} N4 47 1
14 {} {0.575342991717 0.320620500777 0.371459756163} Si9 48 1
14 {} {0.570111422835 0.36596353823 0.566753005876} Si10 49 1
7 {} {0.605406593442 0.384867865448 0.653780986336} N5 50 1
7 {} {0.610048321642 0.257830051981 0.333539835432} N6 51 1
1 {} {0.645960136547 0.63985973649 0.566139658537} H22 52 1
1 {} {0.685256761163 0.62133499806 0.481116640408} H23 53 1
1 {} {0.619235238588 0.624138006626 0.314452749243} H24 54 1
1 {} {0.555916827596 0.573601158834 0.576641074422} H25 55 1
1 {} {0.539243376366 0.539736959569 0.472442278588} H26 56 1
1 {} {0.540187294895 0.628843506459 0.487331419084} H27 57 1
1 {} {0.598648172373 0.826137640641 0.46351111381} H28 58 1
1 {} {0.601534913334 0.781219368217 0.565976313453} H29 59 1
1 {} {0.567206985887 0.751796836878 0.478236248311} H30 60 1
1 {} {0.650912336869 0.751447579691 0.299486858938} H31 61 1
1 {} {0.694991299883 0.801803853875 0.509136923241} H32 62 1
1 {} {0.651809307672 0.417044348211 0.34584617742} H33 63 1
1 {} {0.679783177192 0.401366254553 0.497746076978} H34 64 1
1 {} {0.533571219291 0.288860142416 0.404083465532} H35 65 1
1 {} {0.56700548387 0.363391516424 0.291789326347} H36 66 1
1 {} {0.532646866729 0.414850191221 0.574187484337} H37 67 1
1 {} {0.553436606287 0.296036091235 0.578228469481} H38 68 1
1 {} {0.611914434685 0.433834497816 0.668067165659} H39 69 1
1 {} {0.632642399825 0.356165896045 0.6672806691} H40 70 1
1 {} {0.634509263579 0.268665368753 0.289133340091} H41 71 1
1 {} {0.619231866121 0.219420936694 0.374256547859} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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