iterations/neb0_image08_iter49.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 {} {0.223668806413 0.525218048839 0.340173145128} C1 1 1
14 {} {0.276976948131 0.487885484821 0.298283187933} Si1 2 1
14 {} {0.177393751065 0.533970575842 0.259724908172} Si2 3 1
8 {} {0.29034516309 0.51944663206 0.199741867442} O1 4 1
8 {} {0.314286856837 0.511854596205 0.372659774743} O2 5 1
6 {} {0.276164216327 0.394533313011 0.292468043727} C2 6 1
6 {} {0.146114002097 0.454123758592 0.241828954251} C3 7 1
8 {} {0.202112442882 0.560801623045 0.16636039528} O3 8 1
8 {} {0.142113061338 0.594445466526 0.288051714399} O4 9 1
14 {} {0.366799770715 0.535993872541 0.373266160946} Si3 10 1
7 {} {0.398473940749 0.46815098062 0.408663134444} N1 11 1
14 {} {0.447495045146 0.466700877071 0.34650276217} Si4 12 1
14 {} {0.382606992342 0.419316335187 0.498296947329} Si5 13 1
7 {} {0.35422349108 0.457173491953 0.586277881303} N2 14 1
7 {} {0.452038640868 0.55774637374 0.324382258907} N3 15 1
1 {} {0.212621259046 0.496710751405 0.399276126897} H1 16 1
1 {} {0.23247843062 0.575846704647 0.364400320381} H2 17 1
1 {} {0.265230707848 0.541431152522 0.169656337451} H3 18 1
1 {} {0.270866290655 0.371501892554 0.358113579645} H4 19 1
1 {} {0.307858266174 0.375597339797 0.265689759527} H5 20 1
1 {} {0.249455547838 0.377941689421 0.24754594704} H6 21 1
1 {} {0.119564680208 0.46052775147 0.192032978967} H7 22 1
1 {} {0.130494892378 0.436887195286 0.304170079064} H8 23 1
1 {} {0.168161504438 0.413798373201 0.21857076076} H9 24 1
1 {} {0.183145565877 0.582982200822 0.122451604724} H10 25 1
1 {} {0.113648941333 0.58109838844 0.313721022148} H11 26 1
1 {} {0.381444146335 0.556347094832 0.281714718138} H12 27 1
1 {} {0.369200896469 0.595602224033 0.43614504294} H13 28 1
1 {} {0.481535064236 0.439253684954 0.410856717125} H14 29 1
1 {} {0.453054384912 0.428860098076 0.262249448715} H15 30 1
1 {} {0.350189262721 0.365900926238 0.463851881643} H16 31 1
1 {} {0.422981256596 0.386015244893 0.538796142768} H17 32 1
1 {} {0.323123947747 0.475121409407 0.575506336436} H18 33 1
1 {} {0.369939102407 0.488681576383 0.629324683873} H19 34 1
1 {} {0.483098432235 0.565597097767 0.315622992411} H20 35 1
1 {} {0.432407050626 0.5899751274 0.383902915607} H21 36 1
6 {} {0.650206990187 0.642781000652 0.47323404567} C4 37 1
14 {} {0.607597801916 0.579774869918 0.435875186286} Si6 38 1
14 {} {0.637279366931 0.728978322528 0.425855588591} Si7 39 1
8 {} {0.590221173559 0.589148167657 0.336768874576} O5 40 1
8 {} {0.624909599702 0.502558254848 0.448590029449} O6 41 1
6 {} {0.556383676843 0.581394696798 0.510803669734} C5 42 1
6 {} {0.586806355746 0.776620193701 0.471095333641} C6 43 1
8 {} {0.630943426424 0.717403264733 0.316137571626} O7 44 1
8 {} {0.683470354223 0.777179311331 0.438932999099} O8 45 1
14 {} {0.628568866155 0.424061440271 0.421436549565} Si8 46 1
7 {} {0.581607133174 0.37186814703 0.437804508815} N4 47 1
14 {} {0.561961806986 0.323231616074 0.35097519029} Si9 48 1
14 {} {0.557597090919 0.367841040395 0.547091006053} Si10 49 1
7 {} {0.593842917514 0.386759424262 0.632329418969} N5 50 1
7 {} {0.596287142776 0.260017226905 0.312067375599} N6 51 1
1 {} {0.639775085899 0.644597497655 0.54327034437} H22 52 1
1 {} {0.687181167729 0.634270551876 0.466900808765} H23 53 1
1 {} {0.601636488831 0.624090920315 0.297873626146} H24 54 1
1 {} {0.564769420488 0.594454318462 0.585484282095} H25 55 1
1 {} {0.547558004083 0.530345965015 0.495755847119} H26 56 1
1 {} {0.535006943935 0.615813477668 0.484966584321} H27 57 1
1 {} {0.585572504619 0.827484452718 0.441645155405} H28 58 1
1 {} {0.588410570507 0.783172505594 0.544076698983} H29 59 1
1 {} {0.554337439458 0.753148623582 0.455781958397} H30 60 1
1 {} {0.636935242316 0.753974406785 0.275836289527} H31 61 1
1 {} {0.682388406877 0.807745173257 0.488700419746} H32 62 1
1 {} {0.638392933636 0.417419670584 0.322476297863} H33 63 1
1 {} {0.667296521059 0.400787656147 0.475577153909} H34 64 1
1 {} {0.519893743674 0.290065586807 0.383308083866} H35 65 1
1 {} {0.553549864361 0.365872989366 0.270605114849} H36 66 1
1 {} {0.520838053707 0.417836043763 0.557916071574} H37 67 1
1 {} {0.539611456861 0.298295885651 0.556737273631} H38 68 1
1 {} {0.598327487294 0.434648991835 0.647502926803} H39 69 1
1 {} {0.620208363217 0.358461073524 0.646487806022} H40 70 1
1 {} {0.621035936 0.27087639758 0.267601788394} H41 71 1
1 {} {0.605955773631 0.221284404659 0.352025672908} 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
Key int 0
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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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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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