iterations/neb0_image01_iter1.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_image01
@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 {} {0.202514132042 0.529169146884 0.305672550076} C1 1 1
14 {} {0.256455272525 0.492204039552 0.263821869242} Si1 2 1
14 {} {0.155807987321 0.537694335479 0.224702865515} Si2 3 1
8 {} {0.269079160884 0.52541802048 0.166082574408} O1 4 1
8 {} {0.296399073683 0.512471349627 0.334841304125} O2 5 1
6 {} {0.254479782113 0.399005823036 0.25681206572} C2 6 1
6 {} {0.124281405254 0.457966637903 0.206921624199} C3 7 1
8 {} {0.180311571796 0.563487134627 0.130398812267} O3 8 1
8 {} {0.120462745822 0.598862663861 0.251531273749} O4 9 1
14 {} {0.347898434688 0.541381419144 0.339888236917} Si3 10 1
7 {} {0.382644535742 0.478474453399 0.381523644122} N1 11 1
14 {} {0.437093087645 0.476949929854 0.340691250076} Si4 12 1
14 {} {0.362258781431 0.424287894848 0.464322970929} Si5 13 1
7 {} {0.333145631649 0.462121790665 0.549729364721} N2 14 1
7 {} {0.459065072997 0.556684259212 0.346877299355} N3 15 1
1 {} {0.190895413803 0.500576544834 0.364180110256} H1 16 1
1 {} {0.21032776756 0.580008001839 0.329875097395} H2 17 1
1 {} {0.243496408983 0.545404107728 0.135341420699} H3 18 1
1 {} {0.249324063502 0.37607239392 0.322700286853} H4 19 1
1 {} {0.286205630251 0.380034137578 0.230014224756} H5 20 1
1 {} {0.227703681836 0.381909898592 0.212099122429} H6 21 1
1 {} {0.0977590704894 0.464127543967 0.156873223765} H7 22 1
1 {} {0.108748536478 0.440201476933 0.269092313153} H8 23 1
1 {} {0.146689055542 0.418168049415 0.183295348503} H9 24 1
1 {} {0.161834025351 0.586599043026 0.0871577271335} H10 25 1
1 {} {0.0920856906249 0.586484844083 0.277639634258} H11 26 1
1 {} {0.364297002801 0.561370068591 0.249953604133} H12 27 1
1 {} {0.34676716577 0.600267540005 0.400979368314} H13 28 1
1 {} {0.461103094675 0.424520548968 0.393307416442} H14 29 1
1 {} {0.439193065929 0.459624377454 0.24387239831} H15 30 1
1 {} {0.330773369466 0.375118325754 0.424064561003} H16 31 1
1 {} {0.401726027254 0.390053638853 0.503640488915} H17 32 1
1 {} {0.301522554065 0.478581484163 0.538795904273} H18 33 1
1 {} {0.349169761838 0.49248604047 0.593762199926} H19 34 1
1 {} {0.481923462688 0.571598103076 0.300815498443} H20 35 1
1 {} {0.46488162677 0.578807728231 0.406839701561} H21 36 1
6 {} {0.657682678671 0.636635121075 0.507033399278} C4 37 1
14 {} {0.618190306388 0.572793938657 0.459098165598} Si6 38 1
14 {} {0.65531465614 0.723270894084 0.462164774768} Si7 39 1
8 {} {0.615924482671 0.581072960568 0.349451731301} O5 40 1
8 {} {0.63787554347 0.498034821312 0.483368817972} O6 41 1
6 {} {0.561090160122 0.578938649841 0.508125780163} C5 42 1
6 {} {0.607740147433 0.7737221852 0.506880236212} C6 43 1
8 {} {0.650994381286 0.712539072736 0.351713955104} O7 44 1
8 {} {0.702961629482 0.764628032555 0.477841854634} O8 45 1
14 {} {0.64850266161 0.420177526249 0.455478053828} Si8 46 1
7 {} {0.603166331621 0.367980973158 0.473592786971} N4 47 1
14 {} {0.583609699101 0.318786274293 0.385085763718} Si9 48 1
14 {} {0.57851304839 0.364689883272 0.580119973955} Si10 49 1
7 {} {0.613706343669 0.383439580533 0.667048277013} N5 50 1
7 {} {0.618660973057 0.256089581626 0.34782496431} N6 51 1
1 {} {0.653543001655 0.638175050072 0.580108711217} H22 52 1
1 {} {0.691743408904 0.617809701448 0.494572919097} H23 53 1
1 {} {0.628223715859 0.623435290528 0.327649229299} H24 54 1
1 {} {0.561270901311 0.568963324243 0.5802727509} H25 55 1
1 {} {0.539009422233 0.54199289127 0.476349328184} H26 56 1
1 {} {0.5466693744 0.628912412283 0.497309198393} H27 57 1
1 {} {0.60699427271 0.824161242092 0.477508431303} H28 58 1
1 {} {0.609804939616 0.779246949791 0.579810834884} H29 59 1
1 {} {0.575678488313 0.749554658227 0.491679649774} H30 60 1
1 {} {0.659046284705 0.749913880369 0.313760827276} H31 61 1
1 {} {0.703290525795 0.799678297785 0.522458087857} H32 62 1
1 {} {0.660048670664 0.41511103406 0.3587469378} H33 63 1
1 {} {0.687679618833 0.399791389382 0.510261951438} H34 64 1
1 {} {0.541840312226 0.286749743727 0.417976712331} H35 65 1
1 {} {0.575453865401 0.361635030605 0.30550891364} H36 66 1
1 {} {0.541324026913 0.414080104719 0.586278502085} H37 67 1
1 {} {0.561290249299 0.295288310172 0.591805139006} H38 68 1
1 {} {0.620292461319 0.432030963916 0.682011694064} H39 69 1
1 {} {0.640720088241 0.354330710665 0.680138110791} H40 70 1
1 {} {0.643280760469 0.26713864189 0.3035780691} H41 71 1
1 {} {0.628217274409 0.218311032951 0.389076238609} 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