iterations/neb0_image03_iter36.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_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 {} {0.208309171298 0.528293954342 0.313924889274} C1 1 1
14 {} {0.261838691433 0.490469224176 0.272891526687} Si1 2 1
14 {} {0.161774071267 0.536289412518 0.232979767506} Si2 3 1
8 {} {0.273406036264 0.519939258981 0.172372018345} O1 4 1
8 {} {0.302478312764 0.511435207954 0.341691155076} O2 5 1
6 {} {0.25956805602 0.397491716267 0.266827001423} C2 6 1
6 {} {0.129630149835 0.457144254585 0.215456903035} C3 7 1
8 {} {0.18616142026 0.562736781203 0.138927330518} O3 8 1
8 {} {0.126848022518 0.597009985643 0.262896725949} O4 9 1
14 {} {0.353701079672 0.541166677749 0.350029140509} Si3 10 1
7 {} {0.388024871114 0.477812516467 0.391150686893} N1 11 1
14 {} {0.441146594127 0.47425416267 0.345428684552} Si4 12 1
14 {} {0.367873426661 0.42300134308 0.473514912073} Si5 13 1
7 {} {0.338057421138 0.4600111242 0.558859871175} N2 14 1
7 {} {0.46033651 0.555659416076 0.347398823829} N3 15 1
1 {} {0.196599157431 0.499819764149 0.3723091013} H1 16 1
1 {} {0.216539225004 0.579248810784 0.337085964526} H2 17 1
1 {} {0.249235176635 0.54441961948 0.142810600219} H3 18 1
1 {} {0.254252406737 0.373522580401 0.331715477263} H4 19 1
1 {} {0.291136088506 0.377875666499 0.240260223178} H5 20 1
1 {} {0.232829787627 0.381188548584 0.22168525534} H6 21 1
1 {} {0.103253982965 0.464214939295 0.16524313032} H7 22 1
1 {} {0.113784165265 0.440125197631 0.277789407359} H8 23 1
1 {} {0.151656724137 0.416718860861 0.19220845998} H9 24 1
1 {} {0.167043405627 0.585878004864 0.0969240824172} H10 25 1
1 {} {0.0980649937736 0.584420010189 0.287039369764} H11 26 1
1 {} {0.370156897832 0.561385705612 0.261370138367} H12 27 1
1 {} {0.3521943319 0.599212602039 0.410876802227} H13 28 1
1 {} {0.466396640033 0.424227491448 0.399465038549} H14 29 1
1 {} {0.443751311489 0.455400891071 0.250270421842} H15 30 1
1 {} {0.336624213791 0.374106954471 0.432462494509} H16 31 1
1 {} {0.407446509083 0.38851782248 0.511692008544} H17 32 1
1 {} {0.306708616242 0.477076352963 0.546923897716} H18 33 1
1 {} {0.35381365314 0.492127818164 0.602103576365} H19 34 1
1 {} {0.487243968508 0.568533241206 0.308705025558} H20 35 1
1 {} {0.464603101184 0.578443179403 0.407081529362} H21 36 1
6 {} {0.653392526458 0.638764361869 0.497807528274} C4 37 1
14 {} {0.614152647884 0.574962095696 0.452059167354} Si6 38 1
14 {} {0.650441427782 0.724944518046 0.452657267362} Si7 39 1
8 {} {0.607779982845 0.583392607686 0.34253874933} O5 40 1
8 {} {0.634575527144 0.50032697714 0.47497644174} O6 41 1
6 {} {0.558639952412 0.580390441393 0.506748791266} C5 42 1
6 {} {0.602472467591 0.775237013391 0.497684600793} C6 43 1
8 {} {0.648304214539 0.712799236757 0.342147561265} O7 44 1
8 {} {0.697590675699 0.767271697799 0.46915558494} O8 45 1
14 {} {0.643222519044 0.421788135221 0.448094269102} Si8 46 1
7 {} {0.597841418833 0.369285897134 0.465285568058} N4 47 1
14 {} {0.578325651445 0.319818344329 0.376911098101} Si9 48 1
14 {} {0.571866797606 0.36484978828 0.569472112896} Si10 49 1
7 {} {0.609771803679 0.38506807994 0.658577391569} N5 50 1
7 {} {0.611517430276 0.257577855714 0.336755262401} N6 51 1
1 {} {0.648718474522 0.639470960063 0.570755937804} H22 52 1
1 {} {0.68759451826 0.621240311589 0.485293230097} H23 53 1
1 {} {0.622188435627 0.623912446137 0.318351710448} H24 54 1
1 {} {0.557335884301 0.572631031488 0.579393949637} H25 55 1
1 {} {0.539640173183 0.539889715264 0.474771301779} H26 56 1
1 {} {0.542222840055 0.628375081569 0.491037382895} H27 57 1
1 {} {0.601339115334 0.825661738401 0.46804065041} H28 58 1
1 {} {0.604349170395 0.780998914087 0.570822040299} H29 59 1
1 {} {0.570200884166 0.751358922195 0.483184681779} H30 60 1
1 {} {0.653935336015 0.751252722753 0.30343989782} H31 61 1
1 {} {0.697685448936 0.801751896457 0.513712481566} H32 62 1
1 {} {0.654289145067 0.416636182892 0.350546931884} H33 63 1
1 {} {0.682604303271 0.401429785648 0.502686795888} H34 64 1
1 {} {0.536066998533 0.289281519644 0.409646106584} H35 65 1
1 {} {0.56961719814 0.36329365162 0.297482595551} H36 66 1
1 {} {0.534831793538 0.413866386311 0.580191572169} H37 67 1
1 {} {0.556405685971 0.294679239184 0.583943961418} H38 68 1
1 {} {0.613903944371 0.432481857669 0.672437814044} H39 69 1
1 {} {0.634494129771 0.356705597898 0.671959655819} H40 70 1
1 {} {0.636511893924 0.268512482775 0.292926959214} H41 71 1
1 {} {0.621359418562 0.218215920505 0.377939450985} 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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Atom2 reference AsymmetricAtom
Key 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
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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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