iterations/neb0_image08_iter64.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 {} {0.226027022362 0.524580279956 0.345782527631} C1 1 1
14 {} {0.278593247622 0.486871334819 0.30406170163} Si1 2 1
14 {} {0.180379706935 0.533778497342 0.265738254493} Si2 3 1
8 {} {0.293276798761 0.516645937173 0.205468393508} O1 4 1
8 {} {0.310668801942 0.514144564551 0.385683326936} O2 5 1
6 {} {0.27991883043 0.39372339209 0.299168326103} C2 6 1
6 {} {0.149837713357 0.453472138669 0.247592786383} C3 7 1
8 {} {0.205617223194 0.561250425967 0.173164083818} O3 8 1
8 {} {0.145093237343 0.593891296905 0.295152942647} O4 9 1
14 {} {0.36395687002 0.532572628068 0.378874833448} Si3 10 1
7 {} {0.394884174054 0.46057182209 0.403421014304} N1 11 1
14 {} {0.441439559463 0.466188364754 0.33372694652} Si4 12 1
14 {} {0.383749912528 0.414924437595 0.502710439631} Si5 13 1
7 {} {0.35830371881 0.456712574794 0.588900832734} N2 14 1
7 {} {0.435519762853 0.552787756622 0.292409555065} N3 15 1
1 {} {0.216191866158 0.496080306482 0.405330746719} H1 16 1
1 {} {0.236556510664 0.574358124375 0.369468494985} H2 17 1
1 {} {0.269245185289 0.540655061747 0.175111075026} H3 18 1
1 {} {0.274602884708 0.370535877136 0.364888169066} H4 19 1
1 {} {0.311753547847 0.374866535541 0.272497650951} H5 20 1
1 {} {0.253373058237 0.376459532735 0.253874702801} H6 21 1
1 {} {0.123321898959 0.459773373932 0.19779313355} H7 22 1
1 {} {0.134399577769 0.436749382961 0.310460416221} H8 23 1
1 {} {0.171976918653 0.413004510681 0.224796087938} H9 24 1
1 {} {0.186767990255 0.582788846097 0.128718579383} H10 25 1
1 {} {0.117097750872 0.579243983108 0.321187843957} H11 26 1
1 {} {0.371122996499 0.553125666011 0.283542404375} H12 27 1
1 {} {0.374075823854 0.58973033393 0.439328068282} H13 28 1
1 {} {0.482872792489 0.4611995415 0.390056441489} H14 29 1
1 {} {0.44563972636 0.407063494067 0.261511340963} H15 30 1
1 {} {0.352779629014 0.360971678914 0.479278575363} H16 31 1
1 {} {0.425130659022 0.38700286512 0.542013146408} H17 32 1
1 {} {0.326682763039 0.473904884875 0.582796221506} H18 33 1
1 {} {0.374070700085 0.486460428664 0.634104196152} H19 34 1
1 {} {0.461517182305 0.578329269607 0.31445010527} H20 35 1
1 {} {0.405848841929 0.591160751116 0.301158891149} H21 36 1
6 {} {0.657568629226 0.647403642244 0.466903417078} C4 37 1
14 {} {0.612394192558 0.578894513216 0.441461606774} Si6 38 1
14 {} {0.638747245485 0.732030234691 0.419327330444} Si7 39 1
8 {} {0.582010904205 0.593417876532 0.349374721109} O5 40 1
8 {} {0.632678683482 0.501834345514 0.442242406853} O6 41 1
6 {} {0.572136893503 0.579790560477 0.536107876398} C5 42 1
6 {} {0.585456557259 0.774841848494 0.464273653455} C6 43 1
8 {} {0.629869734476 0.719634565302 0.310173241137} O7 44 1
8 {} {0.679439901678 0.78873767739 0.428583476399} O8 45 1
14 {} {0.627699423245 0.422978984439 0.415331067823} Si8 46 1
7 {} {0.578758713459 0.376403419617 0.43366211143} N4 47 1
14 {} {0.558387001053 0.324437451168 0.345677639371} Si9 48 1
14 {} {0.554701973804 0.368220552224 0.540344552377} Si10 49 1
7 {} {0.59136078149 0.385739195462 0.626965457425} N5 50 1
7 {} {0.592290976502 0.261034272643 0.305798547035} N6 51 1
1 {} {0.651203776803 0.651810393008 0.539432406878} H22 52 1
1 {} {0.694279860273 0.649343480768 0.469626989603} H23 53 1
1 {} {0.593056447831 0.623110729301 0.301538270705} H24 54 1
1 {} {0.583427512211 0.609046704214 0.592118535979} H25 55 1
1 {} {0.564363968263 0.527811847722 0.563732117326} H26 56 1
1 {} {0.539495050352 0.594044322346 0.507889308604} H27 57 1
1 {} {0.583019571847 0.82541649283 0.434603866537} H28 58 1
1 {} {0.585255458377 0.783020845458 0.536742048848} H29 59 1
1 {} {0.552966537869 0.751593556444 0.448244158645} H30 60 1
1 {} {0.632591016301 0.75535147695 0.267364888147} H31 61 1
1 {} {0.680083149142 0.813876509465 0.482428237112} H32 62 1
1 {} {0.634646629782 0.415636506542 0.316910998281} H33 63 1
1 {} {0.664844336515 0.395281324067 0.468026578437} H34 64 1
1 {} {0.516602722986 0.291212832075 0.377407679556} H35 65 1
1 {} {0.549433287062 0.366709397949 0.265251141941} H36 66 1
1 {} {0.51859752031 0.417692673628 0.557062922477} H37 67 1
1 {} {0.536480389494 0.298635540702 0.550526217681} H38 68 1
1 {} {0.594993920456 0.434562079361 0.643695951473} H39 69 1
1 {} {0.618978566419 0.358999153985 0.642131572839} H40 70 1
1 {} {0.616468172934 0.271745266408 0.260438607314} H41 71 1
1 {} {0.601093507018 0.22142277681 0.344186110507} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end