iterations/neb0_image08_iter4.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_image08
@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 {} {0.220654223513 0.525849293024 0.335086094047} C1 1 1
14 {} {0.274618968578 0.488855387356 0.293248220367} Si1 2 1
14 {} {0.173972675215 0.534352753822 0.254084632937} Si2 3 1
8 {} {0.287213474581 0.522055483933 0.195467965598} O1 4 1
8 {} {0.314571292694 0.509183740208 0.364203193322} O2 5 1
6 {} {0.272626663346 0.395679178459 0.286202709839} C2 6 1
6 {} {0.14242713948 0.454633502309 0.236329635658} C3 7 1
8 {} {0.198463403798 0.560185939304 0.159787652302} O3 8 1
8 {} {0.138611916622 0.595486724251 0.280947430395} O4 9 1
14 {} {0.366044275083 0.537970927547 0.369328019009} Si3 10 1
7 {} {0.40092975278 0.47518024282 0.41082322419} N1 11 1
14 {} {0.454602962023 0.473311445074 0.369424753815} Si4 12 1
14 {} {0.38030291284 0.421098687047 0.494034528444} Si5 13 1
7 {} {0.35132796087 0.458705746533 0.579062616278} N2 14 1
7 {} {0.475156264766 0.55278760981 0.37361170867} N3 15 1
1 {} {0.20905272988 0.497241847765 0.393556779116} H1 16 1
1 {} {0.228488085701 0.576671467777 0.359259104361} H2 17 1
1 {} {0.261656095683 0.542067379155 0.164727226175} H3 18 1
1 {} {0.267476790426 0.372729244199 0.352080980413} H4 19 1
1 {} {0.304355243965 0.376683134543 0.259426389015} H5 20 1
1 {} {0.245858598811 0.378577008193 0.241509644976} H6 21 1
1 {} {0.115911139814 0.460800391399 0.186267692392} H7 22 1
1 {} {0.12689718333 0.436868682287 0.298497759538} H8 23 1
1 {} {0.16484070772 0.41482976664 0.212694849927} H9 24 1
1 {} {0.179985018963 0.583259633639 0.116569999219} H10 25 1
1 {} {0.110243515054 0.583141627933 0.307041468094} H11 26 1
1 {} {0.382448193679 0.558048542102 0.279383629612} H12 27 1
1 {} {0.364924626828 0.596924404391 0.430353452071} H13 28 1
1 {} {0.479287154265 0.421365792819 0.422641628811} H14 29 1
1 {} {0.457392194847 0.456255026257 0.273299888904} H15 30 1
1 {} {0.348938677557 0.371780635538 0.453436321327} H16 31 1
1 {} {0.419901870186 0.386705241162 0.532993542371} H17 32 1
1 {} {0.3196965805 0.475241601424 0.568183642486} H18 33 1
1 {} {0.367299236001 0.489132292714 0.623108844197} H19 34 1
1 {} {0.49999831433 0.568393272005 0.330124342364} H20 35 1
1 {} {0.481546876522 0.575976549743 0.434602068782} H21 36 1
6 {} {0.639578944623 0.639952177114 0.477543113954} C4 37 1
14 {} {0.600170828833 0.576197532026 0.430280449693} Si6 38 1
14 {} {0.637197846768 0.72662445448 0.432809860321} Si7 39 1
8 {} {0.597641551461 0.584372161662 0.320005509582} O5 40 1
8 {} {0.619699410349 0.501513706373 0.453964262504} O6 41 1
6 {} {0.544539244612 0.582560489323 0.481147028256} C5 42 1
6 {} {0.589597088676 0.777073308398 0.477465492407} C6 43 1
8 {} {0.632849410579 0.715837029247 0.322280015594} O7 44 1
8 {} {0.684788745468 0.767957726295 0.448428051214} O8 45 1
14 {} {0.630301289075 0.423346540332 0.426013260863} Si8 46 1
7 {} {0.585052003535 0.371476205518 0.444567901369} N4 47 1
14 {} {0.565586770801 0.321783890337 0.355584451162} Si9 48 1
14 {} {0.560198121768 0.367978081888 0.550149402527} Si10 49 1
7 {} {0.595670545888 0.386804564634 0.637766475078} N5 50 1
7 {} {0.600423238181 0.259491155771 0.318408672363} N6 51 1
1 {} {0.635382720189 0.641499038818 0.550684232567} H22 52 1
1 {} {0.673604573265 0.621181144718 0.465169897471} H23 53 1
1 {} {0.610081294251 0.626824269162 0.298220838224} H24 54 1
1 {} {0.543304513045 0.572459115199 0.551209738214} H25 55 1
1 {} {0.522930425799 0.544802278017 0.448683316823} H26 56 1
1 {} {0.528640593315 0.632326007733 0.468022024405} H27 57 1
1 {} {0.588838218751 0.827493100042 0.448105271731} H28 58 1
1 {} {0.591650584247 0.782584282216 0.55042088067} H29 59 1
1 {} {0.557519273304 0.75290159936 0.462285425054} H30 60 1
1 {} {0.640896074033 0.753257577177 0.284344216185} H31 61 1
1 {} {0.685139003908 0.803017750678 0.493053229445} H32 62 1
1 {} {0.64190054421 0.418470676725 0.329358138658} H33 63 1
1 {} {0.669538839946 0.403152360554 0.480899699686} H34 64 1
1 {} {0.523685133671 0.290120585079 0.388593681134} H35 65 1
1 {} {0.557288252059 0.365008838887 0.276113591493} H36 66 1
1 {} {0.523223864892 0.417390177314 0.557064615537} H37 67 1
1 {} {0.543147424736 0.298616478887 0.562473905886} H38 68 1
1 {} {0.602135303234 0.435393487463 0.652658820789} H39 69 1
1 {} {0.622598064985 0.357642695891 0.65079448708} H40 70 1
1 {} {0.625111298038 0.270481569729 0.274202068473} H41 71 1
1 {} {0.610044098332 0.221680694064 0.359634459662} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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