iterations/neb0_image04_iter36.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 {} {0.211385971818 0.527886909459 0.318780335475} C1 1 1
14 {} {0.264791182836 0.48987083309 0.277648065021} Si1 2 1
14 {} {0.164887327203 0.535840129272 0.238268640606} Si2 3 1
8 {} {0.27651903582 0.518922271392 0.177198386868} O1 4 1
8 {} {0.30472594264 0.511940725509 0.347627084998} O2 5 1
6 {} {0.263018010229 0.396842987379 0.271820047098} C2 6 1
6 {} {0.132991139245 0.456410588989 0.221320405215} C3 7 1
8 {} {0.188911914927 0.56241822049 0.144177169265} O3 8 1
8 {} {0.129591321339 0.595649505179 0.268349037821} O4 9 1
14 {} {0.356125040245 0.540755470084 0.354648285512} Si3 10 1
7 {} {0.389788363568 0.47672925617 0.395872024753} N1 11 1
14 {} {0.441866023785 0.472756433468 0.346641643656} Si4 12 1
14 {} {0.370767945567 0.422342068959 0.479191124989} Si5 13 1
7 {} {0.341137660856 0.459723958554 0.564380125393} N2 14 1
7 {} {0.456287866502 0.55759963063 0.340827460198} N3 15 1
1 {} {0.199771252767 0.499255539076 0.377120879699} H1 16 1
1 {} {0.2198347459 0.578650734748 0.342381625127} H2 17 1
1 {} {0.252204951239 0.543774527836 0.147841114072} H3 18 1
1 {} {0.257595801485 0.372893037783 0.336728079149} H4 19 1
1 {} {0.294566245415 0.377103010285 0.245382315716} H5 20 1
1 {} {0.236262286932 0.380480048608 0.226753261262} H6 21 1
1 {} {0.106593102717 0.46346358656 0.171134019402} H7 22 1
1 {} {0.117181697938 0.439394879881 0.283752049117} H8 23 1
1 {} {0.154949903398 0.41599688855 0.19787682732} H9 24 1
1 {} {0.169889618721 0.585723620719 0.101477191992} H10 25 1
1 {} {0.100777580543 0.582890219069 0.293116763551} H11 26 1
1 {} {0.372831696953 0.560443340716 0.265997596366} H12 27 1
1 {} {0.355379569801 0.598824867361 0.415879949079} H13 28 1
1 {} {0.469616475475 0.426431642338 0.403746601202} H14 29 1
1 {} {0.446120621182 0.451303330141 0.253051556482} H15 30 1
1 {} {0.339603525868 0.373120473394 0.438035500451} H16 31 1
1 {} {0.410777280798 0.388133861585 0.516718602614} H17 32 1
1 {} {0.309818546981 0.476486747342 0.552431253385} H18 33 1
1 {} {0.35687986207 0.491261559728 0.60760670457} H19 34 1
1 {} {0.488835097186 0.565461803256 0.311781771533} H20 35 1
1 {} {0.459052027978 0.579163846124 0.401850020671} H21 36 1
6 {} {0.651896397645 0.63994695715 0.492540177157} C4 37 1
14 {} {0.613083952995 0.576185147391 0.449666335682} Si6 38 1
14 {} {0.647127420859 0.725739961991 0.446952276038} Si7 39 1
8 {} {0.603343033687 0.584495983918 0.340150759539} O5 40 1
8 {} {0.632080997177 0.500501037922 0.470320445915} O6 41 1
6 {} {0.559823348511 0.582377624033 0.509945615872} C5 42 1
6 {} {0.599089393279 0.775959970171 0.491920433499} C6 43 1
8 {} {0.644539992527 0.713482374639 0.336494175619} O7 44 1
8 {} {0.693990727078 0.768739277278 0.462928855491} O8 45 1
14 {} {0.640410018192 0.421824998932 0.442707808518} Si8 46 1
7 {} {0.59437091498 0.37056881206 0.460236899161} N4 47 1
14 {} {0.574986782259 0.320905615019 0.370699255521} Si9 48 1
14 {} {0.569653508094 0.365860923581 0.566176234134} Si10 49 1
7 {} {0.604993131624 0.384832589156 0.653247744056} N5 50 1
7 {} {0.609459153398 0.258070200534 0.332290870683} N6 51 1
1 {} {0.646084358689 0.640054761069 0.565155129395} H22 52 1
1 {} {0.686122224813 0.622795427201 0.480490602201} H23 53 1
1 {} {0.618360853511 0.62361889866 0.31401616643} H24 54 1
1 {} {0.557561852265 0.575808249411 0.582776127529} H25 55 1
1 {} {0.544718868483 0.537216444006 0.478435670651} H26 56 1
1 {} {0.541044689373 0.627800223766 0.489087537009} H27 57 1
1 {} {0.598225902709 0.82652220532 0.462493096313} H28 58 1
1 {} {0.60116841454 0.781596685576 0.565074765755} H29 59 1
1 {} {0.566705180128 0.752362105702 0.477601349164} H30 60 1
1 {} {0.650635475455 0.751513327095 0.29828628251} H31 61 1
1 {} {0.694604618572 0.802271669445 0.508562172922} H32 62 1
1 {} {0.651464855667 0.417393262576 0.34558440395} H33 63 1
1 {} {0.679674566659 0.401462243844 0.497756723045} H34 64 1
1 {} {0.533197562262 0.289333185724 0.403147893887} H35 65 1
1 {} {0.566513769567 0.363625776214 0.290965471707} H36 66 1
1 {} {0.532000256259 0.41439667033 0.574482071052} H37 67 1
1 {} {0.553358617552 0.295572738732 0.577502286296} H38 68 1
1 {} {0.611479836548 0.434154527092 0.667108569116} H39 69 1
1 {} {0.63242439456 0.356434591315 0.667062845477} H40 70 1
1 {} {0.633776530776 0.268732637179 0.287840971423} H41 71 1
1 {} {0.618369385227 0.219199115022 0.372686660829} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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