iterations/neb0_image06_iter5.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_image06
@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 {} {0.215442773994 0.526806961516 0.326621067113} C1 1 1
14 {} {0.269391985834 0.489828113445 0.284808027197} Si1 2 1
14 {} {0.168748375274 0.535294713366 0.245622806173} Si2 3 1
8 {} {0.281993428353 0.522989943385 0.187015363373} O1 4 1
8 {} {0.309359224226 0.510128103424 0.355760114544} O2 5 1
6 {} {0.267418190357 0.396645654645 0.277770745852} C2 6 1
6 {} {0.137208290755 0.455587013639 0.227871979888} C3 7 1
8 {} {0.193255103534 0.561145303667 0.151361276846} O3 8 1
8 {} {0.133399906958 0.596423857058 0.272524206679} O4 9 1
14 {} {0.360871385976 0.539000128132 0.360882210128} Si3 10 1
7 {} {0.395636221489 0.476106716071 0.402467092007} N1 11 1
14 {} {0.449694373091 0.474515101914 0.3612285329} Si4 12 1
14 {} {0.375151164032 0.421996661562 0.485417104963} Si5 13 1
7 {} {0.346090748872 0.459708770289 0.570675132842} N2 14 1
7 {} {0.471131797178 0.554092662805 0.366762842294} N3 15 1
1 {} {0.203840490028 0.498200885935 0.385104040759} H1 16 1
1 {} {0.223280190126 0.57762908667 0.350808655231} H2 17 1
1 {} {0.256446147129 0.543027807918 0.15627866912} H3 18 1
1 {} {0.262265614624 0.37368149412 0.343633008208} H4 19 1
1 {} {0.299144700076 0.377633655704 0.250994223749} H5 20 1
1 {} {0.240646481632 0.37953606113 0.233079233722} H6 21 1
1 {} {0.110696198705 0.461763897717 0.17782441477} H7 22 1
1 {} {0.121683087185 0.437828949299 0.290059382139} H8 23 1
1 {} {0.159628645598 0.415786103315 0.204253491715} H9 24 1
1 {} {0.174771158343 0.584218261119 0.10813597093} H10 25 1
1 {} {0.105029558696 0.584095586342 0.298606085238} H11 26 1
1 {} {0.377226018851 0.558998669991 0.270969753817} H12 27 1
1 {} {0.359708543661 0.597866388554 0.421906172399} H13 28 1
1 {} {0.47406321462 0.422234603112 0.41423648647} H14 29 1
1 {} {0.452158099839 0.457204449293 0.264859823701} H15 30 1
1 {} {0.343722147975 0.372744233046 0.445015430239} H16 31 1
1 {} {0.414677383906 0.387665183304 0.524568816565} H17 32 1
1 {} {0.314473100289 0.476203310683 0.559749104115} H18 33 1
1 {} {0.362084620503 0.490095965761 0.614671581246} H19 34 1
1 {} {0.494831452004 0.569251349623 0.321827967983} H20 35 1
1 {} {0.477185379323 0.576541380508 0.42675993855} H21 36 1
6 {} {0.64476289424 0.638983374089 0.486016583939} C4 37 1
14 {} {0.60534403952 0.575209647667 0.43844132978} Si6 38 1
14 {} {0.642410660071 0.725662509397 0.441226336816} Si7 39 1
8 {} {0.602899981705 0.583426106476 0.328448063158} O5 40 1
8 {} {0.624943507522 0.500505831188 0.462437379131} O6 41 1
6 {} {0.548730485159 0.581285471052 0.488197831802} C5 42 1
6 {} {0.594807601155 0.776125592049 0.4859148236} C6 43 1
8 {} {0.638085760169 0.714879240955 0.33071783908} O7 44 1
8 {} {0.689975085685 0.767002038434 0.456892077819} O8 45 1
14 {} {0.635514852062 0.422460393384 0.434428918154} Si8 46 1
7 {} {0.590279306291 0.370471714257 0.452994575706} N4 47 1
14 {} {0.570758131076 0.320930542609 0.364058038784} Si9 48 1
14 {} {0.565358668716 0.367030299533 0.558546805879} Si10 49 1
7 {} {0.600872049998 0.385849899275 0.646168333526} N5 50 1
7 {} {0.605672751236 0.258498216425 0.326855886447} N6 51 1
1 {} {0.640603633947 0.640548890399 0.559136991247} H22 52 1
1 {} {0.678811686238 0.620228137589 0.473616491977} H23 53 1
1 {} {0.615295346803 0.625850311178 0.306670172173} H24 54 1
1 {} {0.548442715963 0.571453611325 0.559581048745} H25 55 1
1 {} {0.527041479676 0.544273554291 0.456254428507} H26 56 1
1 {} {0.533809093068 0.631319371381 0.476442739447} H27 57 1
1 {} {0.594048289895 0.826536158351 0.456544999848} H28 58 1
1 {} {0.596861817877 0.781628512134 0.558870770067} H29 59 1
1 {} {0.562730717559 0.751947030308 0.470730598563} H30 60 1
1 {} {0.646111774083 0.752301043391 0.292782484811} H31 61 1
1 {} {0.690350467378 0.802057026827 0.501492414838} H32 62 1
1 {} {0.647112637236 0.417508136021 0.33779491448} H33 63 1
1 {} {0.674753760941 0.402193274094 0.489350422142} H34 64 1
1 {} {0.528909263949 0.289164155334 0.397031251868} H35 65 1
1 {} {0.562508607276 0.364040143023 0.284561124605} H36 66 1
1 {} {0.528406926615 0.416446501207 0.565470987077} H37 67 1
1 {} {0.548366171526 0.297643074402 0.570932194886} H38 68 1
1 {} {0.607348184048 0.434450173707 0.66111321247} H39 69 1
1 {} {0.627822367029 0.356674223439 0.659259742466} H40 70 1
1 {} {0.630320420895 0.269524964676 0.282629004307} H41 71 1
1 {} {0.615251525136 0.220716761181 0.368066545739} 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
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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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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