./neb0_image03_initial.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image03
@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 {} {0.361875605787 0.556248200948 0.413277143923} C1 1 1
14 {} {0.338589240071 0.529596620529 0.523967701211} Si1 2 1
14 {} {0.42352289356 0.567061321286 0.408860433566} Si2 3 1
8 {} {0.351735494155 0.586343096695 0.599975071709} O1 4 1
8 {} {0.28359124668 0.527712253935 0.517027897164} O2 5 1
6 {} {0.357528565424 0.444383227407 0.558646293415} C2 6 1
6 {} {0.454769280327 0.486875255926 0.394185125364} C3 7 1
8 {} {0.436466923483 0.602070004099 0.507719581681} O3 8 1
8 {} {0.436559460411 0.618420372073 0.325748656136} O4 9 1
14 {} {0.233207378652 0.532328658292 0.5582465896} Si3 10 1
7 {} {0.213495035367 0.454233713645 0.592394212501} N1 11 1
14 {} {0.191041854619 0.445949614623 0.699848216773} Si4 12 1
14 {} {0.214059355614 0.386535578341 0.517361964704} Si5 13 1
7 {} {0.208000042465 0.407961026184 0.407017950124} N2 14 1
7 {} {0.140615405927 0.484998386935 0.719917665689} N3 15 1
1 {} {0.35186068643 0.52049986844 0.360955747769} H1 16 1
1 {} {0.346243918924 0.604602301464 0.396262674308} H2 17 1
1 {} {0.381604478088 0.604776191211 0.590351679282} H3 18 1
1 {} {0.34881082779 0.405812739955 0.509323627287} H4 19 1
1 {} {0.341823477096 0.430593798912 0.622366821489} H5 20 1
1 {} {0.393869623146 0.443178143492 0.568629389981} H6 21 1
1 {} {0.490857748264 0.496468275583 0.391022178273} H7 22 1
1 {} {0.445180517364 0.462585682088 0.331177469461} H8 23 1
1 {} {0.448648419852 0.451293285693 0.448673726717} H9 24 1
1 {} {0.467214732539 0.616679757925 0.513950338883} H10 25 1
1 {} {0.46853194058 0.621276600212 0.314396344265} H11 26 1
1 {} {0.23145859997 0.576543066029 0.63850420275} H12 27 1
1 {} {0.204326406104 0.560479055122 0.48659175888} H13 28 1
1 {} {0.184326134005 0.372870280309 0.714126273843} H14 29 1
1 {} {0.222582177666 0.475151058223 0.76587395459} H15 30 1
1 {} {0.257370247941 0.350048031162 0.523175059203} H16 31 1
1 {} {0.176486097399 0.341851931935 0.543926615787} H17 32 1
1 {} {0.234992598682 0.422391006743 0.370840258296} H18 33 1
1 {} {0.179960800021 0.431124361733 0.384702567984} H19 34 1
1 {} {0.139835278712 0.534585204887 0.73501832121} H20 35 1
1 {} {0.112566516293 0.471257295346 0.686433160067} H21 36 1
6 {} {0.628942210858 0.636434272459 0.349731294738} C4 37 1
14 {} {0.585856337301 0.573915039849 0.387126994677} Si6 38 1
14 {} {0.623299384876 0.724908639411 0.386204134845} Si7 39 1
8 {} {0.53557589832 0.609552438801 0.381714688753} O5 40 1
8 {} {0.586624727985 0.509429134197 0.320030487765} O6 41 1
6 {} {0.596904939124 0.541958233326 0.5020207334} C5 42 1
6 {} {0.641448411734 0.741972088752 0.50342735375} C6 43 1
8 {} {0.568446307649 0.739747508787 0.374663874659} O7 44 1
8 {} {0.651156514981 0.774217185155 0.316396555189} O8 45 1
14 {} {0.580223751389 0.449027386514 0.247123053351} Si8 46 1
7 {} {0.592718475317 0.370967155821 0.290110302708} N4 47 1
14 {} {0.549104052157 0.314628225556 0.313535041025} Si9 48 1
14 {} {0.647263663486 0.345617267243 0.315338840413} Si10 49 1
7 {} {0.688369232794 0.39171365148 0.264251949786} N5 50 1
7 {} {0.525082216981 0.271454916412 0.226726098935} N6 51 1
1 {} {0.662358926783 0.618090775912 0.368511294124} H22 52 1
1 {} {0.628207899708 0.637223247942 0.27605528503} H23 53 1
1 {} {0.537816968057 0.658603477144 0.376769756654} H24 54 1
1 {} {0.629024468128 0.515387785474 0.504696114228} H25 55 1
1 {} {0.570815898345 0.506406715876 0.522347301792} H26 56 1
1 {} {0.597828018598 0.582470227361 0.551624123561} H27 57 1
1 {} {0.636189625563 0.794744891436 0.521604625188} H28 58 1
1 {} {0.677041813748 0.730575984536 0.512805481386} H29 59 1
1 {} {0.622472070495 0.711417894239 0.551186502153} H30 60 1
1 {} {0.558018424645 0.785611324469 0.3718161175} H31 61 1
1 {} {0.668982336936 0.809984367174 0.341498172096} H32 62 1
1 {} {0.532569428136 0.447143599799 0.218386485568} H33 63 1
1 {} {0.609429826931 0.465114379975 0.169602623792} H34 64 1
1 {} {0.56906335744 0.263961487906 0.374804647784} H35 65 1
1 {} {0.512360498306 0.352632925264 0.35685643258} H36 66 1
1 {} {0.656561045971 0.351668949646 0.412849090049} H37 67 1
1 {} {0.651048842484 0.274189115285 0.287283904195} H38 68 1
1 {} {0.701544226281 0.432607540644 0.294532355723} H39 69 1
1 {} {0.691314265824 0.394782291655 0.196878804857} H40 70 1
1 {} {0.503027442761 0.294874819162 0.185727772666} H41 71 1
1 {} {0.542621805928 0.236116039173 0.192816653416} 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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@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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Table string {{}}
Type string atom
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@end
@data
@end