./iterations/neb0_image07_iter4.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title neb0_image07
@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 {} {0.218023919999 0.526326307831 0.330825836943} C1 1 1
14 {} {0.271989207782 0.489360428875 0.289017409965} Si1 2 1
14 {} {0.171338925402 0.534847812459 0.249840959447} Si2 3 1
8 {} {0.284589994919 0.522533510904 0.19121033183} O1 4 1
8 {} {0.311938407289 0.509649368899 0.359959265616} O2 5 1
6 {} {0.270003067422 0.396167043939 0.281948119563} C2 6 1
6 {} {0.139806497929 0.455116915156 0.232074055225} C3 7 1
8 {} {0.195836423536 0.560665811781 0.155534046852} O3 8 1
8 {} {0.135989808775 0.595970012676 0.276707023998} O4 9 1
14 {} {0.363437376598 0.538494443888 0.365040365882} Si3 10 1
7 {} {0.398246173994 0.47563452256 0.40662964233} N1 11 1
14 {} {0.452244113222 0.473995996741 0.365422559439} Si4 12 1
14 {} {0.377724035787 0.421518499425 0.489631033259} Si5 13 1
7 {} {0.348687611836 0.459222647435 0.574847543361} N2 14 1
7 {} {0.473471049011 0.553514732909 0.370655925862} N3 15 1
1 {} {0.206429585924 0.497724381079 0.389308000673} H1 16 1
1 {} {0.225865699659 0.577153137366 0.355009633789} H2 17 1
1 {} {0.259033769119 0.542549145795 0.160480252493} H3 18 1
1 {} {0.264854219958 0.373210951307 0.347831092712} H4 19 1
1 {} {0.301734230997 0.377165412315 0.255176805069} H5 20 1
1 {} {0.243235920728 0.379058348104 0.23726218322} H6 21 1
1 {} {0.113288312548 0.461281897264 0.182020123647} H7 22 1
1 {} {0.124274229309 0.437350884276 0.294249278025} H8 23 1
1 {} {0.162219352833 0.415311016852 0.208446196529} H9 24 1
1 {} {0.177362567927 0.583741847117 0.112322174402} H10 25 1
1 {} {0.107620797409 0.583623944357 0.302791587313} H11 26 1
1 {} {0.37982135531 0.558523784799 0.275137871704} H12 27 1
1 {} {0.36229964985 0.597400935158 0.426106032652} H13 28 1
1 {} {0.476657141842 0.421765702201 0.418431659591} H14 29 1
1 {} {0.454751777082 0.456740832118 0.269053508578} H15 30 1
1 {} {0.346310518958 0.372263679899 0.449201024698} H16 31 1
1 {} {0.417268986579 0.387189536639 0.528761000734} H17 32 1
1 {} {0.317062590726 0.475726382327 0.563939598939} H18 33 1
1 {} {0.364679570947 0.489620252096 0.618871794438} H19 34 1
1 {} {0.497428449881 0.56881276808 0.325951287213} H20 35 1
1 {} {0.479617991903 0.576163163897 0.430909212902} H21 36 1
6 {} {0.642185480722 0.639464464761 0.481814924182} C4 37 1
14 {} {0.602730945356 0.575693721714 0.434299847066} Si6 38 1
14 {} {0.639813906508 0.726132529955 0.437057476774} Si7 39 1
8 {} {0.600302403966 0.583902066016 0.324248762585} O5 40 1
8 {} {0.622339784838 0.500988264026 0.458236832489} O6 41 1
6 {} {0.546357108396 0.581802267608 0.484295256404} C5 42 1
6 {} {0.592219483071 0.776589487073 0.481735621666} C6 43 1
8 {} {0.635458384386 0.715364746208 0.326540747316} O7 44 1
8 {} {0.687405254599 0.767478165145 0.452684052588} O8 45 1
14 {} {0.63292572913 0.4229325503 0.430268967392} Si8 46 1
7 {} {0.587678786432 0.37094877639 0.448765068918} N4 47 1
14 {} {0.568181180744 0.321388920641 0.359862552596} Si9 48 1
14 {} {0.562819057436 0.367503268127 0.554428058594} Si10 49 1
7 {} {0.598290572586 0.386324845152 0.642000695105} N5 50 1
7 {} {0.603072667253 0.25898676352 0.32266418302} N6 51 1
1 {} {0.638012304567 0.64102249793 0.554944919351} H22 52 1
1 {} {0.676223852322 0.62069392552 0.469422839032} H23 53 1
1 {} {0.612705596697 0.626328820456 0.302476042259} H24 54 1
1 {} {0.545861842813 0.571930407307 0.555325254462} H25 55 1
1 {} {0.524656226191 0.544670053208 0.452230256333} H26 56 1
1 {} {0.531213036421 0.631823217075 0.472231043003} H27 57 1
1 {} {0.591463345966 0.827010483189 0.452354670134} H28 58 1
1 {} {0.594274654622 0.782102876891 0.554672341001} H29 59 1
1 {} {0.5601443203 0.752418439371 0.466533498944} H30 60 1
1 {} {0.643519896899 0.752774109876 0.28859676925} H31 61 1
1 {} {0.68776261092 0.802534405406 0.497303074124} H32 62 1
1 {} {0.64452421465 0.417981207172 0.333607391014} H33 63 1
1 {} {0.672162915071 0.402663315754 0.485147615644} H34 64 1
1 {} {0.526315218766 0.289631156266 0.392837341052} H35 65 1
1 {} {0.559918246794 0.364516035068 0.280360769557} H36 66 1
1 {} {0.525829124384 0.416916345304 0.561260432726} H37 67 1
1 {} {0.545774962436 0.298130925074 0.566720281735} H38 68 1
1 {} {0.604759741819 0.434911464735 0.656905749378} H39 69 1
1 {} {0.625220133555 0.357161160225 0.655042323737} H40 70 1
1 {} {0.627739499287 0.269997755149 0.278438460725} H41 71 1
1 {} {0.612672034535 0.22118744962 0.36388956772} H42 72 1
@end
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Constraints string {a b c A B G}
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@data
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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@data
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