iterations/neb0_image08_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849322122304 0.307762698825 0.0626729840343} Si1 1 0.0 1
14 {} {0.849898984196 0.385225525873 0.4443788184} Si2 2 0.0 1
14 {} {0.0992260380216 0.307493041165 0.192616979298} Si3 3 0.0 1
14 {} {0.0992152163908 0.383513659766 0.317671196059} Si4 4 0.0 1
14 {} {0.858467373111 0.542175777053 0.438533432117} Si5 5 0.0 1
14 {} {0.104480484366 0.537964490779 0.306382279742} Si6 6 0.0 1
14 {} {0.848270056766 0.458838211786 0.0662856491353} Si7 7 0.0 1
14 {} {0.84562463741 0.229813931782 0.442179118578} Si8 8 0.0 1
14 {} {0.0996557562167 0.458674563702 0.192765724341} Si9 9 0.0 1
14 {} {0.0953956788925 0.229070575893 0.313727507312} Si10 10 0.0 1
8 {} {0.357738029616 0.595628572057 0.516084601195} O1 11 0.0 1
14 {} {0.348483281384 0.662028357898 0.517991477658} Si11 12 0.0 1
8 {} {0.11265117611 0.589445913458 0.209141201244} O2 13 0.0 1
1 {} {0.0125484082428 0.594033408469 0.149580547381} H1 14 0.0 1
8 {} {0.334613355336 0.178092355268 0.540527780329} O3 15 0.0 1
1 {} {0.933542496758 0.175197994259 0.601157801613} H2 16 0.0 1
8 {} {0.0842957911026 0.177340623354 0.215948422232} O4 17 0.0 1
1 {} {0.183301567842 0.173801327742 0.155812035567} H3 18 0.0 1
14 {} {0.84978902889 0.308060132101 0.564980056546} Si12 19 0.0 1
14 {} {0.849547205835 0.384399794349 0.939034955494} Si13 20 0.0 1
14 {} {0.0995280284539 0.309210716742 0.694417461582} Si14 21 0.0 1
14 {} {0.10025912873 0.3877008001 0.813068867539} Si15 22 0.0 1
14 {} {0.851597805492 0.537211724086 0.950668821038} Si16 23 0.0 1
14 {} {0.10199033288 0.542313352309 0.822221670943} Si17 24 0.0 1
14 {} {0.850899360993 0.464243286817 0.560530440185} Si18 25 0.0 1
14 {} {0.845635904662 0.229086820318 0.942583768103} Si19 26 0.0 1
14 {} {0.100580126398 0.466297255143 0.691190619236} Si20 27 0.0 1
14 {} {0.0957653527882 0.230206963238 0.814926570411} Si21 28 0.0 1
8 {} {0.363914256126 0.589174472707 0.0466162987906} O5 29 0.0 1
1 {} {0.263444752266 0.593957080435 0.106348899685} H4 30 0.0 1
8 {} {0.116250212556 0.603911960948 0.779311386628} O6 31 0.0 1
1 {} {0.0918028633954 0.625116079507 0.705538495883} H5 32 0.0 1
8 {} {0.334518536821 0.177573398348 0.0410695027491} O7 33 0.0 1
1 {} {0.933567237102 0.173962786419 0.101064464113} H6 34 0.0 1
8 {} {0.0846602390288 0.179616268945 0.714004795561} O8 35 0.0 1
1 {} {0.184211951249 0.175833158705 0.654233458971} H7 36 0.0 1
14 {} {0.349298661156 0.307783118289 0.0627741213949} Si22 37 0.0 1
14 {} {0.349734353123 0.385264532061 0.443612390809} Si23 38 0.0 1
14 {} {0.599373302852 0.307941105274 0.192569764918} Si24 39 0.0 1
14 {} {0.600360069888 0.383839739883 0.318234594654} Si25 40 0.0 1
14 {} {0.354498094176 0.542056995208 0.434918480989} Si26 41 0.0 1
14 {} {0.606746564074 0.540382926033 0.310384923749} Si27 42 0.0 1
14 {} {0.352921641362 0.458810149083 0.0682536992887} Si28 43 0.0 1
14 {} {0.345347696664 0.229559662062 0.441980147991} Si29 44 0.0 1
14 {} {0.602140157393 0.460236243761 0.197475357816} Si30 45 0.0 1
14 {} {0.595565519018 0.229505123399 0.313884314107} Si31 46 0.0 1
8 {} {0.867939931936 0.591838959993 0.536218848608} O9 47 0.0 1
1 {} {0.948488114064 0.621917527122 0.528046967651} H8 48 0.0 1
8 {} {0.615278306027 0.591222970789 0.211497961392} O10 49 0.0 1
1 {} {0.514525939308 0.594947174122 0.151835443869} H9 50 0.0 1
8 {} {0.834372830834 0.178428644479 0.540910302777} O11 51 0.0 1
1 {} {0.433675701673 0.174690957912 0.600773505656} H10 52 0.0 1
8 {} {0.584737492299 0.177841776375 0.215911283624} O12 53 0.0 1
1 {} {0.683685142514 0.17423674459 0.155743495367} H11 54 0.0 1
14 {} {0.348960707109 0.307928886731 0.564694711802} Si32 55 0.0 1
14 {} {0.350690833707 0.384616336587 0.939716209227} Si33 56 0.0 1
14 {} {0.599254290112 0.308523535554 0.693567640811} Si34 57 0.0 1
14 {} {0.600020868481 0.386566754022 0.812345161058} Si35 58 0.0 1
14 {} {0.351967306443 0.536942386378 0.952616939447} Si36 59 0.0 1
14 {} {0.600156955275 0.540813912419 0.820883873053} Si37 60 0.0 1
14 {} {0.351031176688 0.464688841327 0.560884485209} Si38 61 0.0 1
14 {} {0.34578560838 0.229085799378 0.942716819019} Si39 62 0.0 1
14 {} {0.601097023853 0.464713438865 0.691369375101} Si40 63 0.0 1
14 {} {0.595629536148 0.229819871274 0.814682791071} Si41 64 0.0 1
8 {} {0.861431307774 0.589834169971 0.043884170035} O13 65 0.0 1
1 {} {0.762783411828 0.594367498738 0.105165874656} H12 66 0.0 1
8 {} {0.597312654793 0.596241057067 0.744755202064} O14 67 0.0 1
14 {} {0.593134200289 0.661396573709 0.745900443971} Si42 68 0.0 1
8 {} {0.834587138434 0.177575521422 0.0409122179435} O15 69 0.0 1
1 {} {0.433536787698 0.174085638611 0.101219134881} H13 70 0.0 1
8 {} {0.584477359758 0.178985476902 0.714417535408} O16 71 0.0 1
1 {} {0.683825821532 0.175488139463 0.654377185991} H14 72 0.0 1
7 {} {0.44077068585 0.687905056459 0.651296624964} N 73 0.0 1
1 {} {0.439563702121 0.751393429476 0.653454115535} H16 74 0.0 1
9 {} {0.789259729963 0.679347393481 0.719852922906} F4 75 0.0 1
9 {} {0.274550791332 0.679660860195 0.384542437186} F5 76 0.0 1
9 {} {0.54837297236 0.679642880761 0.883034431775} F3 77 0.0 1
9 {} {0.140676369823 0.664763132444 0.577840013016} F1 78 0.0 1
9 {} {0.435600400967 0.790031179771 0.6598713381} F2 79 0.0 1
9 {} {0.558182790583 0.675535095022 0.469956008363} F6 80 0.0 1
@end
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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end