iterations/neb0_image02_iter11.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 {} {0.205069926568 0.528734241835 0.309829307273} C1 1 1
14 {} {0.259011550733 0.491764065758 0.268083916278} Si1 2 1
14 {} {0.158371099744 0.537210195249 0.228861691328} Si2 3 1
8 {} {0.271620352473 0.524848386076 0.170269534428} O1 4 1
8 {} {0.299025277751 0.511979240011 0.338970011453} O2 5 1
6 {} {0.257056574703 0.398580328738 0.261009114557} C2 6 1
6 {} {0.126848199791 0.457472901254 0.211099037797} C3 7 1
8 {} {0.182872177968 0.562973476411 0.134564952678} O3 8 1
8 {} {0.123051549583 0.59837838526 0.25578038741} O4 9 1
14 {} {0.350513573572 0.540948747321 0.344102422408} Si3 10 1
7 {} {0.385245941915 0.478036685157 0.38570228487} N1 11 1
14 {} {0.439641453696 0.476421722552 0.344802707771} Si4 12 1
14 {} {0.364878225404 0.423853712396 0.46852247782} Si5 13 1
7 {} {0.335711953278 0.461592241941 0.553916035099} N2 14 1
7 {} {0.461623592241 0.556122565077 0.35100518035} N3 15 1
1 {} {0.193485267291 0.500099105177 0.368302229488} H1 16 1
1 {} {0.212941409262 0.579551224242 0.333998195104} H2 17 1
1 {} {0.246100897461 0.54494439729 0.139466180387} H3 18 1
1 {} {0.251904114284 0.375559016031 0.326822975899} H4 19 1
1 {} {0.288769612464 0.379519925265 0.234256337102} H5 20 1
1 {} {0.230286974894 0.381450828823 0.216319450134} H6 21 1
1 {} {0.100336278531 0.463687470937 0.161033054669} H7 22 1
1 {} {0.111313804011 0.439740035867 0.273292091291} H8 23 1
1 {} {0.149270396887 0.417682847273 0.187477936912} H9 24 1
1 {} {0.164395130528 0.586128251692 0.0913647559669} H10 25 1
1 {} {0.0946683770709 0.58598654146 0.281853592873} H11 26 1
1 {} {0.36687064231 0.56090606442 0.254235197706} H12 27 1
1 {} {0.349352433474 0.59976251948 0.405121673797} H13 28 1
1 {} {0.463668376676 0.424053159565 0.397420659902} H14 29 1
1 {} {0.441774416392 0.459125111898 0.24807623095} H15 30 1
1 {} {0.333385267022 0.374673240261 0.428252319406} H16 31 1
1 {} {0.404326283069 0.389555620736 0.507805600303} H17 32 1
1 {} {0.304106310973 0.478101013039 0.542971295387} H18 33 1
1 {} {0.351707153444 0.492021007616 0.597898387467} H19 34 1
1 {} {0.48450962299 0.571120773895 0.305070305904} H20 35 1
1 {} {0.467450375463 0.578351524414 0.410858175447} H21 36 1
6 {} {0.655095870023 0.637080157016 0.502820576136} C4 37 1
14 {} {0.615606406996 0.573257596466 0.454945855364} Si6 38 1
14 {} {0.65273753259 0.723744013742 0.458008123036} Si7 39 1
8 {} {0.613298253693 0.581575262878 0.345303749516} O5 40 1
8 {} {0.635345252692 0.498525332063 0.479219309528} O6 41 1
6 {} {0.558530810978 0.579419096143 0.504077299458} C5 42 1
6 {} {0.605164048651 0.774225379041 0.502733594178} C6 43 1
8 {} {0.648419367577 0.713001459011 0.347504811042} O7 44 1
8 {} {0.700346762878 0.765147162252 0.473619038709} O8 45 1
14 {} {0.645908199731 0.420658714685 0.451291020953} Si8 46 1
7 {} {0.60062554666 0.368493552864 0.469571292168} N4 47 1
14 {} {0.581102520677 0.319182114951 0.380878916258} Si9 48 1
14 {} {0.575858601428 0.365115648638 0.575547958559} Si10 49 1
7 {} {0.611162437942 0.383919157193 0.662825242846} N5 50 1
7 {} {0.616043124756 0.256560564662 0.343577190631} N6 51 1
1 {} {0.65098065257 0.638649475239 0.575897763837} H22 52 1
1 {} {0.689175654713 0.618351343256 0.490379246028} H23 53 1
1 {} {0.625634169743 0.62390030169 0.323455913291} H24 54 1
1 {} {0.558660251206 0.569479345088 0.576218958256} H25 55 1
1 {} {0.536502311641 0.542448343769 0.472254859537} H26 56 1
1 {} {0.544086561096 0.629358787033 0.493161543679} H27 57 1
1 {} {0.60440574608 0.824648804704 0.47330080298} H28 58 1
1 {} {0.607212720208 0.779743600699 0.57567516443} H29 59 1
1 {} {0.573101055943 0.750062097324 0.487515352829} H30 60 1
1 {} {0.656473696186 0.750388375877 0.309551440334} H31 61 1
1 {} {0.70070693372 0.80016143932 0.518255227588} H32 62 1
1 {} {0.657464286893 0.415592433004 0.354564231633} H33 63 1
1 {} {0.685113678551 0.400280164196 0.506138301758} H34 64 1
1 {} {0.539278160698 0.287293394232 0.413782569074} H35 65 1
1 {} {0.572873089242 0.362122364285 0.301346636469} H36 66 1
1 {} {0.538729715992 0.414524661364 0.58220579801} H37 67 1
1 {} {0.558738225295 0.295698611944 0.587685825784} H38 68 1
1 {} {0.617705304236 0.432553573997 0.67784741332} H39 69 1
1 {} {0.638176814029 0.354794624914 0.67603612877} H40 70 1
1 {} {0.640656483327 0.267621517952 0.299375627313} H41 71 1
1 {} {0.625593013526 0.218787896186 0.384819634325} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end