iterations/neb0_image02_iter27.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_image02
@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 {} {0.205103853789 0.52875722705 0.309818964727} C1 1 1
14 {} {0.259028503368 0.491714609727 0.268065860403} Si1 2 1
14 {} {0.158373664331 0.53719994401 0.228880420723} Si2 3 1
8 {} {0.271612279006 0.524728968978 0.170182621972} O1 4 1
8 {} {0.299012294017 0.511961560519 0.338929107012} O2 5 1
6 {} {0.257040208525 0.398539108676 0.261092110354} C2 6 1
6 {} {0.126835738626 0.457478859965 0.211117126425} C3 7 1
8 {} {0.182831509408 0.562924744556 0.134512688043} O3 8 1
8 {} {0.123056475208 0.598354931109 0.255907632617} O4 9 1
14 {} {0.350523429173 0.540938818036 0.344146727309} Si3 10 1
7 {} {0.385265708626 0.478050970106 0.38579951045} N1 11 1
14 {} {0.439656090614 0.476417809815 0.344759133947} Si4 12 1
14 {} {0.364902889524 0.42385185973 0.46856363282} Si5 13 1
7 {} {0.335696700227 0.461552081306 0.553961065714} N2 14 1
7 {} {0.46163153952 0.556111081019 0.350889794294} N3 15 1
1 {} {0.193483702996 0.500135359456 0.36828668072} H1 16 1
1 {} {0.212960753297 0.579604119841 0.333937541309} H2 17 1
1 {} {0.246129632905 0.544941789435 0.139421712333} H3 18 1
1 {} {0.251879723541 0.375485279113 0.326888548335} H4 19 1
1 {} {0.288765540656 0.379508484558 0.234321818662} H5 20 1
1 {} {0.230274595177 0.381504252207 0.216344571945} H6 21 1
1 {} {0.100341164491 0.463712624677 0.161034395738} H7 22 1
1 {} {0.111283324975 0.43975019781 0.27328651196} H8 23 1
1 {} {0.149245673625 0.417674360882 0.187503594041} H9 24 1
1 {} {0.164348277751 0.586151067693 0.0913842545307} H10 25 1
1 {} {0.0946661409696 0.585942639896 0.281933885543} H11 26 1
1 {} {0.366913846971 0.560976943468 0.254251102058} H12 27 1
1 {} {0.349364150404 0.599822449665 0.405211823836} H13 28 1
1 {} {0.463662770279 0.423966841544 0.397355798747} H14 29 1
1 {} {0.441762050034 0.459026451404 0.247950248343} H15 30 1
1 {} {0.333446678696 0.374700485052 0.428231921172} H16 31 1
1 {} {0.404371000425 0.389551294188 0.507786584149} H17 32 1
1 {} {0.304093489519 0.478037360667 0.542888950812} H18 33 1
1 {} {0.351672138075 0.492059368507 0.59790028603} H19 34 1
1 {} {0.484554493291 0.571049317211 0.304962354092} H20 35 1
1 {} {0.467373644081 0.57834911476 0.410784653708} H21 36 1
6 {} {0.655131543229 0.637149106849 0.502784767597} C4 37 1
14 {} {0.615629118167 0.573313662622 0.455015322149} Si6 38 1
14 {} {0.652715261393 0.723806733703 0.457969512269} Si7 39 1
8 {} {0.613188538259 0.581606369084 0.345387882194} O5 40 1
8 {} {0.635400049709 0.498558290301 0.4792362827} O6 41 1
6 {} {0.558568266264 0.579400721151 0.504279759979} C5 42 1
6 {} {0.605155699912 0.774259211408 0.502745406559} C6 43 1
8 {} {0.648415208537 0.712993263454 0.347488749159} O7 44 1
8 {} {0.700316468456 0.765221070651 0.473521282726} O8 45 1
14 {} {0.645969254177 0.420675768085 0.451273905414} Si8 46 1
7 {} {0.60065486178 0.368506639914 0.469563382458} N4 47 1
14 {} {0.581073659458 0.319220957907 0.380771135014} Si9 48 1
14 {} {0.575864983952 0.365031067727 0.575624446345} Si10 49 1
7 {} {0.611297423158 0.383987723877 0.662735486422} N5 50 1
7 {} {0.61596480097 0.256521256127 0.343405982789} N6 51 1
1 {} {0.651002942592 0.638647837789 0.575880931107} H22 52 1
1 {} {0.689206705966 0.618443419818 0.490309528079} H23 53 1
1 {} {0.62560133664 0.623866114651 0.323473008867} H24 54 1
1 {} {0.558631678912 0.569558077098 0.576431927499} H25 55 1
1 {} {0.536588445135 0.542363612307 0.472433437362} H26 56 1
1 {} {0.544082208603 0.629324580343 0.493215864478} H27 57 1
1 {} {0.604404731303 0.824661161532 0.473296953137} H28 58 1
1 {} {0.6071980819 0.779804229877 0.575681232913} H29 59 1
1 {} {0.573084244374 0.750108262852 0.487551528168} H30 60 1
1 {} {0.656483844341 0.750369871397 0.30952702223} H31 61 1
1 {} {0.700687649502 0.800181293177 0.518214344875} H32 62 1
1 {} {0.657455007737 0.415612017013 0.35460586101} H33 63 1
1 {} {0.685144610234 0.400306281227 0.5062023611} H34 64 1
1 {} {0.539297305536 0.287397933149 0.413799000814} H35 65 1
1 {} {0.572893638942 0.362160995772 0.301370389849} H36 66 1
1 {} {0.538694427308 0.414428858873 0.58228225557} H37 67 1
1 {} {0.558791002573 0.295646871244 0.587681494826} H38 68 1
1 {} {0.617636388813 0.432468081614 0.677785028991} H39 69 1
1 {} {0.638106403789 0.354871101014 0.67603887321} H40 70 1
1 {} {0.640635827925 0.267616749815 0.299223170063} H41 71 1
1 {} {0.625542565113 0.218681365503 0.384706973719} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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Order 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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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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