iterations/neb0_image04_iter41.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 {} {0.223587235148 0.52932574155 0.324816016776} C1 1 1
14 {} {0.27135099814 0.480014335699 0.291664548887} Si1 2 1
14 {} {0.179369919707 0.531396513466 0.249568012592} Si2 3 1
8 {} {0.273507952432 0.463861567824 0.16201348692} O1 4 1
8 {} {0.311108056816 0.52182854012 0.350549761312} O2 5 1
6 {} {0.271728129872 0.388661067653 0.29876435037} C2 6 1
6 {} {0.143585325169 0.45497159143 0.241528307314} C3 7 1
8 {} {0.198288353527 0.566087357679 0.158197807814} O3 8 1
8 {} {0.14483521401 0.576460447149 0.314579308062} O4 9 1
14 {} {0.361578309064 0.549243599197 0.378756569739} Si3 10 1
7 {} {0.383378622433 0.473306218472 0.414736743632} N1 11 1
14 {} {0.409904172351 0.442591587348 0.274814856409} Si4 12 1
14 {} {0.379263218802 0.416843970425 0.503926614904} Si5 13 1
7 {} {0.343767454937 0.449071962649 0.587116096448} N2 14 1
7 {} {0.34333176874 0.583016274416 0.139697953058} N3 15 1
1 {} {0.212183379989 0.500479036826 0.38175892496} H1 16 1
1 {} {0.239003994415 0.579166612695 0.342106997134} H2 17 1
1 {} {0.262652891429 0.54132725985 0.147607793761} H3 18 1
1 {} {0.263336084214 0.353882757722 0.35311374759} H4 19 1
1 {} {0.301284195999 0.360711703906 0.27611319564} H5 20 1
1 {} {0.245184649755 0.380199178276 0.249791173079} H6 21 1
1 {} {0.118476367782 0.471599395066 0.189896798755} H7 22 1
1 {} {0.124743627199 0.446071784932 0.306807454724} H8 23 1
1 {} {0.160579455314 0.407789491717 0.220131385643} H9 24 1
1 {} {0.173192509039 0.591840090169 0.120601736387} H10 25 1
1 {} {0.110955780682 0.559115808065 0.325270674712} H11 26 1
1 {} {0.381310708989 0.565818404333 0.303991851643} H12 27 1
1 {} {0.364777521474 0.598357320679 0.4415305337} H13 28 1
1 {} {0.4779742187 0.463173298391 0.380336440021} H14 29 1
1 {} {0.436833761701 0.375822998997 0.217204019421} H15 30 1
1 {} {0.351231252643 0.366461382863 0.453919953138} H16 31 1
1 {} {0.424928737397 0.382768619535 0.522936978999} H17 32 1
1 {} {0.316024771728 0.469059974525 0.564573625291} H18 33 1
1 {} {0.356587277989 0.493498092705 0.622054234119} H19 34 1
1 {} {0.479319625059 0.514229063438 0.295392313962} H20 35 1
1 {} {0.311902148343 0.599039649662 0.211300878353} H21 36 1
6 {} {0.673414019872 0.660455320453 0.471450192588} C4 37 1
14 {} {0.641270581751 0.5975143985 0.48339375487} Si6 38 1
14 {} {0.64232503102 0.736803931103 0.417872838174} Si7 39 1
8 {} {0.550940246256 0.606478223212 0.375862974256} O5 40 1
8 {} {0.653452294551 0.511795176247 0.464826104114} O6 41 1
6 {} {0.629517333925 0.60389722881 0.664420990956} C5 42 1
6 {} {0.589222411408 0.784615467334 0.465344977269} C6 43 1
8 {} {0.658384594907 0.708641646067 0.307344297022} O7 44 1
8 {} {0.680908098891 0.798780288481 0.437285804501} O8 45 1
14 {} {0.636621608043 0.424384914767 0.439976829514} Si8 46 1
7 {} {0.582806919033 0.383252122738 0.45151909518} N4 47 1
14 {} {0.56532017335 0.328524040799 0.350540264002} Si9 48 1
14 {} {0.557652894431 0.3631877368 0.550713039} Si10 49 1
7 {} {0.594221894747 0.384197484229 0.639360406159} N5 50 1
7 {} {0.593696304699 0.26451538936 0.299445461214} N6 51 1
1 {} {0.649598304825 0.645401003758 0.538982959984} H22 52 1
1 {} {0.709704645293 0.661910460824 0.464015959501} H23 53 1
1 {} {0.595002921292 0.609826708844 0.302541795349} H24 54 1
1 {} {0.601929720086 0.634902727215 0.745445975005} H25 55 1
1 {} {0.688849380472 0.47009468604 0.637881607292} H26 56 1
1 {} {0.563857108205 0.599470636575 0.536169668291} H27 57 1
1 {} {0.587045263715 0.836805423921 0.435488742039} H28 58 1
1 {} {0.591536346328 0.791642315812 0.540934281034} H29 59 1
1 {} {0.553298669547 0.767295471305 0.460643018762} H30 60 1
1 {} {0.643312583531 0.753319060617 0.266303760908} H31 61 1
1 {} {0.684308551464 0.814960277136 0.493617862913} H32 62 1
1 {} {0.642376744375 0.426559578015 0.338583654865} H33 63 1
1 {} {0.676772729647 0.403824915284 0.498022189876} H34 64 1
1 {} {0.523322740101 0.301940788038 0.378387215313} H35 65 1
1 {} {0.553496472391 0.370036906161 0.268951688338} H36 66 1
1 {} {0.514932125369 0.402105295711 0.582262836704} H37 67 1
1 {} {0.551295203501 0.283333703704 0.558231518034} H38 68 1
1 {} {0.599826095598 0.442371857961 0.641554376541} H39 69 1
1 {} {0.626456458435 0.363606692408 0.661092133551} H40 70 1
1 {} {0.614443575325 0.270464723141 0.253336993133} H41 71 1
1 {} {0.595487365417 0.213291561413 0.330832547074} 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}}}
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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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