iterations/neb0_image05_iter3.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.356646417183 0.540629481414 0.422702319157} C1 1 1
14 {} {0.337560776725 0.507595322815 0.533747659224} Si1 2 1
14 {} {0.411837241808 0.582812058553 0.418477716951} Si2 3 1
8 {} {0.340845241687 0.567890470354 0.609010793933} O1 4 1
8 {} {0.284704320256 0.485648982224 0.525804207787} O2 5 1
6 {} {0.369242408414 0.431653769246 0.569150122305} C2 6 1
6 {} {0.460845476125 0.525343562083 0.412271023583} C3 7 1
8 {} {0.413482249641 0.627135940517 0.513600298682} O3 8 1
8 {} {0.412190887385 0.633638977442 0.330711581421} O4 9 1
14 {} {0.23230981896 0.491218277007 0.556436280882} Si3 10 1
7 {} {0.212704593074 0.412520268615 0.58785713234} N1 11 1
14 {} {0.176666598218 0.408189253971 0.679690474563} Si4 12 1
14 {} {0.228298466414 0.342527337071 0.52389565237} Si5 13 1
7 {} {0.229519778559 0.354888038414 0.410304134441} N2 14 1
7 {} {0.129152101174 0.456512115568 0.672535172895} N3 15 1
1 {} {0.356186404307 0.500184936398 0.37266188116} H1 16 1
1 {} {0.331704247537 0.577782416826 0.400699054183} H2 17 1
1 {} {0.364625043048 0.600027201272 0.595960538275} H3 18 1
1 {} {0.365910293547 0.390651045312 0.520649304082} H4 19 1
1 {} {0.356558472513 0.413592575538 0.633649533013} H5 20 1
1 {} {0.404945780014 0.442624793375 0.577438022492} H6 21 1
1 {} {0.492721076683 0.552789362309 0.411481309406} H7 22 1
1 {} {0.459491995184 0.494581218258 0.351257581494} H8 23 1
1 {} {0.461850765311 0.491140583459 0.469596229722} H9 24 1
1 {} {0.438728662414 0.656469707103 0.52388822461} H10 25 1
1 {} {0.440540383724 0.642445088342 0.301957374031} H11 26 1
1 {} {0.226563194379 0.536891514808 0.634431865473} H12 27 1
1 {} {0.206825987013 0.517793596536 0.478715881868} H13 28 1
1 {} {0.163773137107 0.336465411558 0.687841247091} H14 29 1
1 {} {0.199700191725 0.432510908287 0.761607965123} H15 30 1
1 {} {0.274229448931 0.320817832654 0.548823390629} H16 31 1
1 {} {0.195169339136 0.289091890157 0.544199499675} H17 32 1
1 {} {0.25595274674 0.378879087496 0.382366922501} H18 33 1
1 {} {0.201045840998 0.36554586414 0.376303297276} H19 34 1
1 {} {0.128961727948 0.504093002224 0.696299856488} H20 35 1
1 {} {0.106483507738 0.450562779414 0.622756301861} H21 36 1
6 {} {0.585329984707 0.342056860467 0.309185738086} C4 37 1
14 {} {0.58051948524 0.375516193173 0.426208562565} Si6 38 1
14 {} {0.569369216371 0.252954783572 0.291258177624} Si7 39 1
8 {} {0.609189811936 0.326540761113 0.494166851357} O5 40 1
8 {} {0.603211086052 0.450706285458 0.431155625044} O6 41 1
6 {} {0.521351402524 0.384175600989 0.462682767386} C5 42 1
6 {} {0.508477602587 0.242357784078 0.267624497916} C6 43 1
8 {} {0.584660697223 0.214326947429 0.385527727882} O7 44 1
8 {} {0.599098792876 0.215956867175 0.211384115942} O8 45 1
14 {} {0.646944172727 0.495450656052 0.459888006969} Si8 46 1
7 {} {0.631355686412 0.576563983372 0.486526042571} N4 47 1
14 {} {0.637930279818 0.604245182214 0.597452831846} Si9 48 1
14 {} {0.607520930615 0.63022170661 0.407978693946} Si10 49 1
7 {} {0.618581556759 0.61110500384 0.297721830124} N5 50 1
7 {} {0.690609102879 0.623899654658 0.633367968599} N6 51 1
1 {} {0.565909418735 0.373804955314 0.263217995304} H22 52 1
1 {} {0.620653444032 0.347180671106 0.289580272413} H23 53 1
1 {} {0.607625333225 0.279400653099 0.476693730767} H24 54 1
1 {} {0.502315720856 0.417028581997 0.418331630739} H25 55 1
1 {} {0.520081665003 0.405781273908 0.530303291313} H26 56 1
1 {} {0.504521550502 0.335365234831 0.465179932529} H27 57 1
1 {} {0.499140630724 0.189239285322 0.262973321648} H28 58 1
1 {} {0.499240311423 0.266519176502 0.204256518464} H29 59 1
1 {} {0.488053139256 0.265263419728 0.320357282241} H30 60 1
1 {} {0.587321831153 0.165973447598 0.383284703852} H31 61 1
1 {} {0.585884206327 0.211942889984 0.152644270121} H32 62 1
1 {} {0.668930851972 0.46668390098 0.54045283339} H33 63 1
1 {} {0.678651553395 0.495073437068 0.383171819477} H34 64 1
1 {} {0.610382664615 0.666369626267 0.603976172111} H35 65 1
1 {} {0.621532995886 0.55118696978 0.659185673092} H36 66 1
1 {} {0.55781049237 0.629320243057 0.415554636083} H37 67 1
1 {} {0.62447450048 0.698996494818 0.426050401327} H38 68 1
1 {} {0.602256962149 0.572414498511 0.268259887241} H39 69 1
1 {} {0.650242586234 0.614497991425 0.273986669491} H40 70 1
1 {} {0.712047020774 0.586816096371 0.651388794528} H41 71 1
1 {} {0.707630654877 0.663044534108 0.606327188717} H42 72 1
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@Columns Bond
AsymmetricBond reference AsymmetricBond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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