./iterations/neb0_image06_iter17.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848937930252 0.307550715672 0.0629180172947} Si1 1 0.0 1
14 {} {0.849499554748 0.385242794311 0.444451394089} Si2 2 0.0 1
14 {} {0.0988219002888 0.307331529952 0.192488377337} Si3 3 0.0 1
14 {} {0.0989853683626 0.383402804062 0.317686952576} Si4 4 0.0 1
14 {} {0.858314530659 0.541914128085 0.437050635366} Si5 5 0.0 1
14 {} {0.102789248784 0.537479633327 0.306240608835} Si6 6 0.0 1
14 {} {0.847421112835 0.45888053057 0.0663979084274} Si7 7 0.0 1
14 {} {0.845278210728 0.22966135115 0.442004921042} Si8 8 0.0 1
14 {} {0.09929399537 0.458465530833 0.192032645803} Si9 9 0.0 1
14 {} {0.0951189926377 0.228909081368 0.31401545484} Si10 10 0.0 1
8 {} {0.347162605567 0.592670038366 0.52240621289} O1 11 0.0 1
14 {} {0.331336228183 0.65786533 0.521895913446} Si11 12 0.0 1
8 {} {0.112439565941 0.589686885762 0.210481875157} O2 13 0.0 1
1 {} {0.0126221679615 0.593805839002 0.15005716854} H1 14 0.0 1
8 {} {0.334267585841 0.177947589987 0.54074526259} O3 15 0.0 1
1 {} {0.93330959454 0.175078987732 0.601332819112} H2 16 0.0 1
8 {} {0.0840047631889 0.177186123554 0.215969252395} O4 17 0.0 1
1 {} {0.183034338107 0.173684200847 0.155837322456} H3 18 0.0 1
14 {} {0.849333056107 0.307971154085 0.564946374244} Si12 19 0.0 1
14 {} {0.849281959359 0.38422778867 0.939057027162} Si13 20 0.0 1
14 {} {0.099076783871 0.308856702359 0.694078277949} Si14 21 0.0 1
14 {} {0.100077326646 0.387219370647 0.812708185237} Si15 22 0.0 1
14 {} {0.850398260026 0.537175604008 0.949086340184} Si16 23 0.0 1
14 {} {0.100375354758 0.540815365203 0.824987407923} Si17 24 0.0 1
14 {} {0.850890673057 0.464136365881 0.56143795464} Si18 25 0.0 1
14 {} {0.845316338517 0.228889554022 0.942470774651} Si19 26 0.0 1
14 {} {0.100114864285 0.465195732536 0.690611330131} Si20 27 0.0 1
14 {} {0.0954255983342 0.229965830405 0.815055449462} Si21 28 0.0 1
8 {} {0.363061577638 0.589220634132 0.0464182424376} O5 29 0.0 1
1 {} {0.262644794769 0.593729098494 0.106324025181} H4 30 0.0 1
8 {} {0.121396881364 0.600777637116 0.77143507937} O6 31 0.0 1
1 {} {0.0663714238719 0.627062489166 0.712679781242} H5 32 0.0 1
8 {} {0.334182283785 0.177336940982 0.0410832486241} O7 33 0.0 1
1 {} {0.93325706335 0.173836763278 0.101159473957} H6 34 0.0 1
8 {} {0.0843817788284 0.179251871643 0.714230241047} O8 35 0.0 1
1 {} {0.183870135474 0.175599160943 0.654366600697} H7 36 0.0 1
14 {} {0.348942681374 0.307555144296 0.0630328516952} Si22 37 0.0 1
14 {} {0.349610164944 0.384733508781 0.443632453937} Si23 38 0.0 1
14 {} {0.598991695084 0.307708313598 0.192430947181} Si24 39 0.0 1
14 {} {0.599962951165 0.383815729642 0.317884666283} Si25 40 0.0 1
14 {} {0.351857174149 0.539194960771 0.432970547298} Si26 41 0.0 1
14 {} {0.606732069738 0.54017065889 0.310919855175} Si27 42 0.0 1
14 {} {0.352540971114 0.45870532906 0.0680266401361} Si28 43 0.0 1
14 {} {0.345110371904 0.229362522471 0.441835805414} Si29 44 0.0 1
14 {} {0.601106081724 0.460219199035 0.197402966824} Si30 45 0.0 1
14 {} {0.595238350723 0.229213622546 0.314105700054} Si31 46 0.0 1
8 {} {0.860383495265 0.59314566725 0.532485969911} O9 47 0.0 1
1 {} {0.948475217589 0.621203734601 0.52808058402} H8 48 0.0 1
8 {} {0.6152349509 0.590734892162 0.210432898683} O10 49 0.0 1
1 {} {0.514138674854 0.594493748147 0.150503758779} H9 50 0.0 1
8 {} {0.834079520407 0.178331220559 0.541135040137} O11 51 0.0 1
1 {} {0.433332836693 0.174624856456 0.601017137227} H10 52 0.0 1
8 {} {0.584386937953 0.17754800325 0.215884901208} O12 53 0.0 1
1 {} {0.683368226148 0.173998096479 0.155715412035} H11 54 0.0 1
14 {} {0.34861609065 0.307650750117 0.564873786958} Si32 55 0.0 1
14 {} {0.350408351268 0.384303196805 0.939564961832} Si33 56 0.0 1
14 {} {0.598926898693 0.308276255093 0.693245191625} Si34 57 0.0 1
14 {} {0.599752227679 0.386326525797 0.812190452572} Si35 58 0.0 1
14 {} {0.351443857144 0.536925694906 0.950958528002} Si36 59 0.0 1
14 {} {0.59934117005 0.540237615648 0.82336797188} Si37 60 0.0 1
14 {} {0.350754634141 0.463124699554 0.562425147914} Si38 61 0.0 1
14 {} {0.345366586604 0.228897840829 0.94262402564} Si39 62 0.0 1
14 {} {0.60092380679 0.464655450664 0.690975693319} Si40 63 0.0 1
14 {} {0.595277907715 0.229636058411 0.814948895593} Si41 64 0.0 1
8 {} {0.862543756036 0.589829619534 0.0437373504022} O13 65 0.0 1
1 {} {0.763045399257 0.593797969084 0.104878372658} H12 66 0.0 1
8 {} {0.5924751712 0.59559769965 0.742421376179} O14 67 0.0 1
14 {} {0.603861618575 0.659806337138 0.743936149103} Si42 68 0.0 1
8 {} {0.834276764684 0.177344272177 0.0409684440779} O15 69 0.0 1
1 {} {0.43324878695 0.173886080901 0.101205720821} H13 70 0.0 1
8 {} {0.584172810073 0.178778400714 0.714528838695} O16 71 0.0 1
1 {} {0.683540754597 0.175363357125 0.654476738571} H14 72 0.0 1
7 {} {0.461901341516 0.686083808634 0.633877121662} N 73 0.0 1
1 {} {0.440747967398 0.749081381209 0.649471780214} H16 74 0.0 1
9 {} {0.799955228185 0.67848086904 0.720077597123} F4 75 0.0 1
9 {} {0.316694575549 0.678799043682 0.384080594369} F5 76 0.0 1
9 {} {0.545966598581 0.680985277194 0.876853231972} F3 77 0.0 1
9 {} {0.131500520541 0.666779800451 0.572088514154} F1 78 0.0 1
9 {} {0.433960462715 0.786603483122 0.662577566297} F2 79 0.0 1
9 {} {0.571753171092 0.710392460081 0.5002505921} F6 80 0.0 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
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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