./iterations/neb0_image04_iter20.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_image04
@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 {} {0.210309652329 0.527765924883 0.318237448264} C1 1 1
14 {} {0.264225093117 0.490754441402 0.276457017394} Si1 2 1
14 {} {0.163624458641 0.53621819723 0.237278299734} Si2 3 1
8 {} {0.276775163577 0.523716323183 0.178553406742} O1 4 1
8 {} {0.304179829867 0.511077481341 0.347354389119} O2 5 1
6 {} {0.262261838349 0.397571513118 0.269461607224} C2 6 1
6 {} {0.132064432507 0.456533689786 0.219556150843} C3 7 1
8 {} {0.188106231697 0.562093584827 0.142961825124} O3 8 1
8 {} {0.12826953138 0.597328705039 0.264306951175} O4 9 1
14 {} {0.355658057147 0.539978381575 0.352536830332} Si3 10 1
7 {} {0.390309279333 0.477046564779 0.394254239934} N1 11 1
14 {} {0.444653848896 0.475314164579 0.352963358113} Si4 12 1
14 {} {0.370042174912 0.422851531924 0.47697736176} Si5 13 1
7 {} {0.340905579152 0.46064729056 0.562368392337} N2 14 1
7 {} {0.466161013225 0.555332416818 0.358359218483} N3 15 1
1 {} {0.198690772198 0.499144959355 0.376714048379} H1 16 1
1 {} {0.218165883844 0.578605057997 0.342405247115} H2 17 1
1 {} {0.251293940364 0.5439883896 0.147856792584} H3 18 1
1 {} {0.257097405323 0.374558016386 0.335273176089} H4 19 1
1 {} {0.293974757901 0.378527490175 0.242708149462} H5 20 1
1 {} {0.23548494606 0.380496459356 0.224748886178} H6 21 1
1 {} {0.105556960121 0.462752687658 0.169495288513} H7 22 1
1 {} {0.116522527332 0.438810321663 0.281737562381} H8 23 1
1 {} {0.15445590012 0.416724085369 0.19593822262} H9 24 1
1 {} {0.169594777521 0.585196566551 0.0997952198848} H10 25 1
1 {} {0.0998775252004 0.584965396842 0.290319856056} H11 26 1
1 {} {0.372083897644 0.559972556303 0.262701624533} H12 27 1
1 {} {0.354559960288 0.598858781063 0.413633472514} H13 28 1
1 {} {0.468879785474 0.423266101153 0.405749005934} H14 29 1
1 {} {0.446937750817 0.457922028921 0.25621846111} H15 30 1
1 {} {0.338589167037 0.373707011023 0.436656042116} H16 31 1
1 {} {0.40954210909 0.38859794489 0.516183303651} H17 32 1
1 {} {0.309285688803 0.477136880495 0.551382455295} H18 33 1
1 {} {0.356902773777 0.491066945146 0.606342354821} H19 34 1
1 {} {0.489647273592 0.569971939157 0.313344853735} H20 35 1
1 {} {0.471930371861 0.577431434917 0.418376389742} H21 36 1
6 {} {0.65000559943 0.638156087835 0.494387399185} C4 37 1
14 {} {0.610605378311 0.574315742727 0.446634326316} Si6 38 1
14 {} {0.647517231918 0.724731244792 0.449481914307} Si7 39 1
8 {} {0.607929316217 0.582594785411 0.337036628218} O5 40 1
8 {} {0.63021566957 0.499512065542 0.470819840999} O6 41 1
6 {} {0.553757794741 0.580539213902 0.496412415485} C5 42 1
6 {} {0.59995422697 0.775197058264 0.494241377299} C6 43 1
8 {} {0.643336406422 0.713926912629 0.33905610161} O7 44 1
8 {} {0.695147907919 0.766139469659 0.46517367954} O8 45 1
14 {} {0.640748973979 0.421608974336 0.442923494155} Si8 46 1
7 {} {0.595369019299 0.369459904524 0.461032402997} N4 47 1
14 {} {0.57584791936 0.320236527028 0.372439712085} Si9 48 1
14 {} {0.570691233324 0.366082977313 0.567496659705} Si10 49 1
7 {} {0.605921610664 0.384869593158 0.654460361185} N5 50 1
7 {} {0.610842580922 0.257517424878 0.335144566571} N6 51 1
1 {} {0.645789800149 0.63959687442 0.567444953236} H22 52 1
1 {} {0.684054088978 0.619379829577 0.481937853754} H23 53 1
1 {} {0.620393812808 0.624804087755 0.31503705739} H24 54 1
1 {} {0.553673310083 0.57062152869 0.568600318194} H25 55 1
1 {} {0.532130255862 0.543091369749 0.464540660196} H26 56 1
1 {} {0.539049392677 0.630253605037 0.484967454347} H27 57 1
1 {} {0.599199792287 0.825629237734 0.464843351993} H28 58 1
1 {} {0.602008638745 0.78071703459 0.567184167326} H29 59 1
1 {} {0.56788453493 0.751059920534 0.47908025412} H30 60 1
1 {} {0.651272158605 0.751346822043 0.301080663869} H31 61 1
1 {} {0.695506106313 0.801165780753 0.509864539458} H32 62 1
1 {} {0.652259164716 0.416591752014 0.346197393897} H33 63 1
1 {} {0.67992987575 0.401250928348 0.497736778615} H34 64 1
1 {} {0.534050898058 0.288227229396 0.405315702176} H35 65 1
1 {} {0.567648775817 0.363063807793 0.292890398069} H36 66 1
1 {} {0.533491746934 0.415471745846 0.573796015902} H37 67 1
1 {} {0.5535419178 0.296646133486 0.579181060574} H38 68 1
1 {} {0.612503300372 0.433474672177 0.669351770705} H39 69 1
1 {} {0.632961129143 0.355793764017 0.667592838197} H40 70 1
1 {} {0.635452626852 0.268581092802 0.290871517184} H41 71 1
1 {} {0.620365288404 0.219716476907 0.376345595639} 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
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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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Type string atom
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