iterations/neb0_image05_iter9.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_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 {} {0.212885268834 0.527301763025 0.322476636872} C1 1 1
14 {} {0.266820036657 0.490309093258 0.280729508523} Si1 2 1
14 {} {0.166219240933 0.535750032233 0.241461154379} Si2 3 1
8 {} {0.279414737155 0.523341625321 0.182887686922} O1 4 1
8 {} {0.30680502734 0.510592369041 0.351603739238} O2 5 1
6 {} {0.264859010704 0.397135961027 0.273626944425} C2 6 1
6 {} {0.134665805788 0.456041250798 0.223757006479} C3 7 1
8 {} {0.190674391834 0.56162647316 0.147239716107} O3 8 1
8 {} {0.130872663048 0.596808851764 0.26843489052} O4 9 1
14 {} {0.358309377332 0.539482311707 0.356776747015} Si3 10 1
7 {} {0.393003235763 0.476581019319 0.398402077405} N1 11 1
14 {} {0.446995063584 0.474764338318 0.356856527597} Si4 12 1
14 {} {0.372615397426 0.422458530818 0.481300099712} Si5 13 1
7 {} {0.343514266183 0.460174617274 0.566571489514} N2 14 1
7 {} {0.46829180319 0.55477100482 0.361922141277} N3 15 1
1 {} {0.201300444054 0.498660984511 0.380921576868} H1 16 1
1 {} {0.220760170729 0.578110796207 0.346632100124} H2 17 1
1 {} {0.253925307371 0.543498084349 0.152103493588} H3 18 1
1 {} {0.259717148278 0.374114723184 0.339440431609} H4 19 1
1 {} {0.29658207574 0.378055144215 0.246911832991} H5 20 1
1 {} {0.238091713518 0.38000766343 0.228968803797} H6 21 1
1 {} {0.108154250781 0.462259090434 0.173692172635} H7 22 1
1 {} {0.119128431206 0.438305447549 0.285952467396} H8 23 1
1 {} {0.157076408811 0.416242419604 0.200127669384} H9 24 1
1 {} {0.17219338429 0.584708407758 0.103992568874} H10 25 1
1 {} {0.102481131804 0.58452449136 0.294511781352} H11 26 1
1 {} {0.374663764865 0.559466482549 0.266946594167} H12 27 1
1 {} {0.357161605542 0.598292835383 0.417732055161} H13 28 1
1 {} {0.471508280934 0.422837504334 0.409998608364} H14 29 1
1 {} {0.449610517901 0.457570269585 0.260660093689} H15 30 1
1 {} {0.341190305633 0.373232536989 0.440870806117} H16 31 1
1 {} {0.412136004195 0.388121736831 0.520396941316} H17 32 1
1 {} {0.311930250127 0.476672957651 0.555618982089} H18 33 1
1 {} {0.359513796252 0.490577687088 0.610520242342} H19 34 1
1 {} {0.492158000811 0.569592222534 0.317933290276} H20 35 1
1 {} {0.474238275355 0.576955735715 0.421707822027} H21 36 1
6 {} {0.647348805998 0.638555067025 0.490100325912} C4 37 1
14 {} {0.608022773401 0.57483147762 0.442660863601} Si6 38 1
14 {} {0.644968844394 0.725231042617 0.445364724053} Si7 39 1
8 {} {0.605324268613 0.583027492356 0.332734417205} O5 40 1
8 {} {0.62751379652 0.499983391323 0.466571492587} O6 41 1
6 {} {0.551492682381 0.581130296674 0.492729445548} C5 42 1
6 {} {0.59737447639 0.775667916502 0.490069271913} C6 43 1
8 {} {0.640599500335 0.714414111433 0.334819153131} O7 44 1
8 {} {0.692554529216 0.766565059498 0.460992034489} O8 45 1
14 {} {0.638044533593 0.422064787142 0.438591957223} Si8 46 1
7 {} {0.592849597507 0.37001642983 0.457186525525} N4 47 1
14 {} {0.573332447768 0.320436998289 0.368272302267} Si9 48 1
14 {} {0.567877649449 0.366560539746 0.562512404819} Si10 49 1
7 {} {0.603426929592 0.385365965985 0.650238384637} N5 50 1
7 {} {0.60818471617 0.258006282913 0.330895118799} N6 51 1
1 {} {0.643175204908 0.640070556682 0.563199982736} H22 52 1
1 {} {0.681389868531 0.61982464804 0.477724916375} H23 53 1
1 {} {0.617825368864 0.625336217446 0.310819164637} H24 54 1
1 {} {0.551089621248 0.57106099444 0.564422389666} H25 55 1
1 {} {0.530172157102 0.543651389502 0.460871109276} H26 56 1
1 {} {0.536505544019 0.63068933181 0.480746006062} H27 57 1
1 {} {0.596594785589 0.826078419845 0.460641570748} H28 58 1
1 {} {0.599409552375 0.781172927897 0.563020802979} H29 59 1
1 {} {0.565291084719 0.751515218011 0.474867631619} H30 60 1
1 {} {0.648666497104 0.751817379019 0.296888128768} H31 61 1
1 {} {0.692908236845 0.801578920555 0.505587254221} H32 62 1
1 {} {0.649665719226 0.417063969812 0.341915864608} H33 63 1
1 {} {0.677317568207 0.401756986744 0.493516056705} H34 64 1
1 {} {0.531471537783 0.288727577044 0.401136682707} H35 65 1
1 {} {0.565056512471 0.363557982095 0.28871773934} H36 66 1
1 {} {0.530936500314 0.415969559267 0.569688986363} H37 67 1
1 {} {0.550936665219 0.297120071895 0.575071557404} H38 68 1
1 {} {0.609897489423 0.433989050309 0.665228909567} H39 69 1
1 {} {0.630387934069 0.356219877378 0.663435256759} H40 70 1
1 {} {0.632835284839 0.269061588236 0.286740480557} H41 71 1
1 {} {0.617762575297 0.220236958038 0.372142539195} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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