iterations/neb0_image03_iter37.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_image03
@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 {} {0.207855175996 0.528238413989 0.314015466744} C1 1 1
14 {} {0.261643927279 0.491022940926 0.272295783768} Si1 2 1
14 {} {0.161187804301 0.536626522815 0.233047109556} Si2 3 1
8 {} {0.274032509158 0.523268649183 0.173885181299} O1 4 1
8 {} {0.301837300889 0.511516786858 0.34284994809} O2 5 1
6 {} {0.25962208396 0.397901988776 0.265616284669} C2 6 1
6 {} {0.129494264716 0.457053068132 0.215323714121} C3 7 1
8 {} {0.185648585399 0.562586549579 0.13880823132} O3 8 1
8 {} {0.125945707236 0.597675615017 0.260683547547} O4 9 1
14 {} {0.353201117941 0.540628728493 0.348729632021} Si3 10 1
7 {} {0.387868335473 0.47759151095 0.390227168789} N1 11 1
14 {} {0.441965414317 0.475568838155 0.348064759167} Si4 12 1
14 {} {0.367529746219 0.423225415166 0.472922719982} Si5 13 1
7 {} {0.338255753734 0.46090230221 0.558354157365} N2 14 1
7 {} {0.463194204937 0.555742766433 0.353139973837} N3 15 1
1 {} {0.196193489742 0.49967947353 0.372478481962} H1 16 1
1 {} {0.21576101461 0.57911207922 0.33792716161} H2 17 1
1 {} {0.24880032979 0.544456937238 0.143456998577} H3 18 1
1 {} {0.254421476475 0.374694631212 0.331247709158} H4 19 1
1 {} {0.29130760757 0.378774533558 0.23886628832} H5 20 1
1 {} {0.23285188468 0.381031978795 0.220772986885} H6 21 1
1 {} {0.103004271279 0.463451165353 0.165230567189} H7 22 1
1 {} {0.11387541822 0.439485438045 0.277538466827} H8 23 1
1 {} {0.15179799079 0.417084348709 0.19179840827} H9 24 1
1 {} {0.16700671145 0.585712278247 0.095883641333} H10 25 1
1 {} {0.0974656835142 0.58524059256 0.286269287575} H11 26 1
1 {} {0.369650065851 0.560682242895 0.259093012779} H12 27 1
1 {} {0.351999667069 0.599298463474 0.409750924035} H13 28 1
1 {} {0.466303083586 0.423719035263 0.401108012354} H14 29 1
1 {} {0.444195730797 0.457801352401 0.251684082692} H15 30 1
1 {} {0.336121634676 0.374160901287 0.432429560316} H16 31 1
1 {} {0.407032738126 0.388955669298 0.511905284876} H17 32 1
1 {} {0.306681768381 0.477485418329 0.54707999615} H18 33 1
1 {} {0.354182843052 0.491664852439 0.602075719404} H19 34 1
1 {} {0.487129822734 0.570073088342 0.308996317516} H20 35 1
1 {} {0.468588888252 0.578011919407 0.413119287861} H21 36 1
6 {} {0.652750331232 0.637908152666 0.498439605604} C4 37 1
14 {} {0.613349983077 0.574028620894 0.451155146503} Si6 38 1
14 {} {0.650250708211 0.72443502852 0.45353454343} Si7 39 1
8 {} {0.609970390518 0.58239357436 0.341456553187} O5 40 1
8 {} {0.633199127529 0.499368777026 0.474975631873} O6 41 1
6 {} {0.556633335852 0.58002750707 0.501625622309} C5 42 1
6 {} {0.602547256603 0.774826686441 0.498301963364} C6 43 1
8 {} {0.646494527183 0.713309320389 0.343000254999} O7 44 1
8 {} {0.697733206804 0.765985595934 0.469363449957} O8 45 1
14 {} {0.643324298382 0.421314323031 0.447425257723} Si8 46 1
7 {} {0.597954403036 0.369000058531 0.465193845802} N4 47 1
14 {} {0.578382134344 0.31981798705 0.3768480679} Si9 48 1
14 {} {0.573092868801 0.365516760544 0.571470784673} Si10 49 1
7 {} {0.608453308536 0.38443888579 0.658111680711} N5 50 1
7 {} {0.613082185852 0.256989597368 0.338789955124} N6 51 1
1 {} {0.648462780962 0.639206962854 0.571478901642} H22 52 1
1 {} {0.68685302199 0.619411462226 0.485964244727} H23 53 1
1 {} {0.622832847079 0.624256483888 0.319033795283} H24 54 1
1 {} {0.556434799503 0.570637082009 0.573892963967} H25 55 1
1 {} {0.535397050154 0.542128444132 0.469776391607} H26 56 1
1 {} {0.541705752531 0.629462336329 0.48951200732} H27 57 1
1 {} {0.601705902926 0.825252168856 0.468863573928} H28 58 1
1 {} {0.604565634784 0.780409003079 0.571286673647} H29 59 1
1 {} {0.570428781824 0.750727412399 0.483291501445} H30 60 1
1 {} {0.653896258948 0.75095159502 0.30490102767} H31 61 1
1 {} {0.698010661959 0.800939638726 0.514020816614} H32 62 1
1 {} {0.654727012448 0.416212965298 0.350420305782} H33 63 1
1 {} {0.682539199868 0.400926483404 0.502102222524} H34 64 1
1 {} {0.536522916312 0.288120611851 0.409621697168} H35 65 1
1 {} {0.570113785892 0.36277519848 0.297233157652} H36 66 1
1 {} {0.535801767335 0.414731546914 0.578530469186} H37 67 1
1 {} {0.556193047035 0.295792235124 0.583586092161} H38 68 1
1 {} {0.614866059414 0.433128724675 0.6734407135} H39 69 1
1 {} {0.635515156429 0.355439148167 0.671963627181} H40 70 1
1 {} {0.637662039703 0.268195942851 0.294662811734} H41 71 1
1 {} {0.622571304617 0.219110015148 0.379856846125} 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}}}
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@data
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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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Type string atom
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@data
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