iterations/neb0_image02_iter8.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 {} {0.20506409105 0.528742072143 0.309835960595} C1 1 1
14 {} {0.258991221081 0.491772176873 0.26811217645} Si1 2 1
14 {} {0.15836443012 0.53721405868 0.228850812017} Si2 3 1
8 {} {0.271610811436 0.524833792596 0.17026841956} O1 4 1
8 {} {0.299038025571 0.511971473992 0.338964511773} O2 5 1
6 {} {0.257049204935 0.398603732867 0.261009713197} C2 6 1
6 {} {0.126843467831 0.457467745143 0.211095438115} C3 7 1
8 {} {0.182868373006 0.562967170504 0.134564585204} O3 8 1
8 {} {0.123052302737 0.598372521968 0.255794399266} O4 9 1
14 {} {0.350530710067 0.540993819892 0.344110869115} Si3 10 1
7 {} {0.385258019974 0.478044950609 0.385687081314} N1 11 1
14 {} {0.439631550872 0.476418253791 0.344773042604} Si4 12 1
14 {} {0.364897411895 0.423859677868 0.468544662786} Si5 13 1
7 {} {0.335711043893 0.461585562115 0.553919162583} N2 14 1
7 {} {0.461611830722 0.556080651122 0.350983581194} N3 15 1
1 {} {0.193490579667 0.500099972036 0.368279799215} H1 16 1
1 {} {0.212948857086 0.579547148238 0.333984967525} H2 17 1
1 {} {0.246107929883 0.544946202595 0.139458872403} H3 18 1
1 {} {0.251906357413 0.375553050478 0.32680324919} H4 19 1
1 {} {0.288771733474 0.379503587691 0.234265043809} H5 20 1
1 {} {0.230291981144 0.381452210117 0.216334341778} H6 21 1
1 {} {0.10033683139 0.463695309539 0.161030789712} H7 22 1
1 {} {0.111311831755 0.439742255985 0.273300821945} H8 23 1
1 {} {0.149273613599 0.417678833634 0.187477408091} H9 24 1
1 {} {0.164394983293 0.586125325807 0.0913764508361} H10 25 1
1 {} {0.094673091181 0.585984272094 0.281855242984} H11 26 1
1 {} {0.366863906988 0.560898595174 0.254275985691} H12 27 1
1 {} {0.349353488954 0.599734502581 0.405092057626} H13 28 1
1 {} {0.463665107929 0.424060894453 0.397409257527} H14 29 1
1 {} {0.441775147508 0.459128008422 0.248109023768} H15 30 1
1 {} {0.33338572915 0.374673615905 0.428251034371} H16 31 1
1 {} {0.404324959885 0.389552628942 0.507799438695} H17 32 1
1 {} {0.304108089299 0.478103764435 0.542978706996} H18 33 1
1 {} {0.351695828114 0.492016166599 0.597880717964} H19 34 1
1 {} {0.484506790262 0.571124393907 0.305109392237} H20 35 1
1 {} {0.467456145909 0.57836172773 0.41082575798} H21 36 1
6 {} {0.655093914109 0.637052194223 0.502792872143} C4 37 1
14 {} {0.615606210255 0.573252342981 0.454953382184} Si6 38 1
14 {} {0.652762683468 0.723762456766 0.458057653389} Si7 39 1
8 {} {0.61328924394 0.58156949583 0.345310779963} O5 40 1
8 {} {0.635353867641 0.498528162344 0.479224561157} O6 41 1
6 {} {0.558529669707 0.57940626037 0.504129644948} C5 42 1
6 {} {0.605168395527 0.774243818468 0.502739503449} C6 43 1
8 {} {0.648416258744 0.712986800823 0.34747670003} O7 44 1
8 {} {0.700324456238 0.765150904656 0.473615981635} O8 45 1
14 {} {0.645882204646 0.420649761099 0.45126785035} Si8 46 1
7 {} {0.600629923383 0.368530914647 0.469708838632} N4 47 1
14 {} {0.581121950015 0.319134314431 0.38084910928} Si9 48 1
14 {} {0.575833869446 0.365086571401 0.575325673435} Si10 49 1
7 {} {0.611208192526 0.383942025123 0.662917320611} N5 50 1
7 {} {0.616025810705 0.256576333159 0.343584152739} N6 51 1
1 {} {0.650983221282 0.638651954273 0.575901855307} H22 52 1
1 {} {0.689171073972 0.618368499275 0.490381544061} H23 53 1
1 {} {0.625636814727 0.623911424197 0.323443160093} H24 54 1
1 {} {0.558654666733 0.569489351344 0.576208639454} H25 55 1
1 {} {0.536518910466 0.542453981804 0.472268790022} H26 56 1
1 {} {0.544084189311 0.629359527253 0.493163097609} H27 57 1
1 {} {0.604403115063 0.824645467422 0.473295225111} H28 58 1
1 {} {0.607210800155 0.77974381362 0.575684049994} H29 59 1
1 {} {0.573096110289 0.750064661397 0.487514541661} H30 60 1
1 {} {0.65647677639 0.75039847531 0.309535842054} H31 61 1
1 {} {0.700705806886 0.800153625876 0.518240452591} H32 62 1
1 {} {0.657466511259 0.415595871889 0.354560959771} H33 63 1
1 {} {0.685124110915 0.400277093659 0.506160507505} H34 64 1
1 {} {0.539279044037 0.287301717533 0.413772938789} H35 65 1
1 {} {0.572868991638 0.362127631027 0.30133189961} H36 66 1
1 {} {0.538728851464 0.414522286653 0.58221828642} H37 67 1
1 {} {0.55874257889 0.295687943283 0.587694699768} H38 68 1
1 {} {0.617701284493 0.432555337871 0.677841776921} H39 69 1
1 {} {0.638175683643 0.354794708655 0.676043323611} H40 70 1
1 {} {0.640650565047 0.267622909607 0.299372201953} H41 71 1
1 {} {0.625586619122 0.218794173905 0.38480753455} 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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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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