iterations/neb0_image05_iter5.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848691580933 0.307378762851 0.062853507697} Si1 1 0.0 1
14 {} {0.849208259218 0.385215788293 0.444432904139} Si2 2 0.0 1
14 {} {0.0985638756267 0.30722315156 0.192753789141} Si3 3 0.0 1
14 {} {0.0989146938354 0.383280897782 0.317838798063} Si4 4 0.0 1
14 {} {0.857195155073 0.541805195951 0.437052288672} Si5 5 0.0 1
14 {} {0.103128384372 0.537395904633 0.306526615684} Si6 6 0.0 1
14 {} {0.84789987661 0.458592400024 0.0660007108536} Si7 7 0.0 1
14 {} {0.845047306973 0.229493816928 0.442112686359} Si8 8 0.0 1
14 {} {0.0991482939996 0.458401393017 0.19244347049} Si9 9 0.0 1
14 {} {0.0949352766316 0.228777773598 0.313948505184} Si10 10 0.0 1
8 {} {0.339937438268 0.591364846896 0.525269989546} O1 11 0.0 1
14 {} {0.345390121898 0.655841523147 0.521574674641} Si11 12 0.0 1
8 {} {0.112450937218 0.589619794546 0.210519393291} O2 13 0.0 1
1 {} {0.0124487400294 0.593782609935 0.150521711306} H1 14 0.0 1
8 {} {0.33405384237 0.177875165203 0.540901433258} O3 15 0.0 1
1 {} {0.933142607638 0.174958306627 0.601476133908} H2 16 0.0 1
8 {} {0.0838623827895 0.177090277103 0.216011322699} O4 17 0.0 1
1 {} {0.182834930173 0.173555410416 0.155845652293} H3 18 0.0 1
14 {} {0.848986673381 0.307859185313 0.564670890218} Si12 19 0.0 1
14 {} {0.849284761679 0.383952927763 0.938933178476} Si13 20 0.0 1
14 {} {0.0987851900038 0.308595131806 0.694026509232} Si14 21 0.0 1
14 {} {0.099861859559 0.386927557297 0.812645739312} Si15 22 0.0 1
14 {} {0.85147037284 0.53713661275 0.949841679928} Si16 23 0.0 1
14 {} {0.101014605584 0.541435650004 0.821920627963} Si17 24 0.0 1
14 {} {0.850691936987 0.464182875464 0.561488082099} Si18 25 0.0 1
14 {} {0.845040435082 0.228738263833 0.942636332553} Si19 26 0.0 1
14 {} {0.100114974745 0.465342451937 0.691556278545} Si20 27 0.0 1
14 {} {0.0951371985011 0.22974454172 0.814998883099} Si21 28 0.0 1
8 {} {0.36212805353 0.589180615202 0.046446221082} O5 29 0.0 1
1 {} {0.262296083534 0.593697082242 0.106644504146} H4 30 0.0 1
8 {} {0.115170919657 0.597116535669 0.766296381934} O6 31 0.0 1
1 {} {0.0582362577443 0.627528390559 0.717981264205} H5 32 0.0 1
8 {} {0.334009317484 0.177200614689 0.0410704820835} O7 33 0.0 1
1 {} {0.933033948048 0.173699569518 0.101240942288} H6 34 0.0 1
8 {} {0.0842161297178 0.17901616666 0.714408681966} O8 35 0.0 1
1 {} {0.183621266123 0.17539089988 0.654458744867} H7 36 0.0 1
14 {} {0.34862379478 0.307376373001 0.0629552877404} Si22 37 0.0 1
14 {} {0.349448035605 0.384704538051 0.443848933769} Si23 38 0.0 1
14 {} {0.598730063017 0.307463404716 0.192660406545} Si24 39 0.0 1
14 {} {0.599645921292 0.383591583962 0.317767889785} Si25 40 0.0 1
14 {} {0.352192109871 0.539102072133 0.434110781948} Si26 41 0.0 1
14 {} {0.605791314223 0.540197865501 0.31090770192} Si27 42 0.0 1
14 {} {0.351674444082 0.458405891471 0.0674226549534} Si28 43 0.0 1
14 {} {0.344914233206 0.229233137566 0.442025518129} Si29 44 0.0 1
14 {} {0.600891380938 0.460013841263 0.196766422035} Si30 45 0.0 1
14 {} {0.595011332842 0.228988030836 0.313946665119} Si31 46 0.0 1
8 {} {0.858492170462 0.593472943009 0.529150070005} O9 47 0.0 1
1 {} {0.94713156508 0.621259427764 0.528070687522} H8 48 0.0 1
8 {} {0.616122918842 0.590005277953 0.208798468406} O10 49 0.0 1
1 {} {0.513959794121 0.594346629012 0.150659550088} H9 50 0.0 1
8 {} {0.833927058683 0.178241590312 0.541274041008} O11 51 0.0 1
1 {} {0.433102219934 0.174557273091 0.601191722011} H10 52 0.0 1
8 {} {0.584198878467 0.177330909559 0.215891220024} O12 53 0.0 1
1 {} {0.683132797493 0.173787738009 0.155675082374} H11 54 0.0 1
14 {} {0.34842832375 0.307533407564 0.564577010993} Si32 55 0.0 1
14 {} {0.350074750748 0.384014734271 0.939340935519} Si33 56 0.0 1
14 {} {0.598649280223 0.308115855068 0.693373004494} Si34 57 0.0 1
14 {} {0.599639096342 0.386089754081 0.812222540287} Si35 58 0.0 1
14 {} {0.35098424565 0.536841772427 0.951714373918} Si36 59 0.0 1
14 {} {0.599052750722 0.540211146921 0.821640845976} Si37 60 0.0 1
14 {} {0.350343191268 0.463138217255 0.562045314103} Si38 61 0.0 1
14 {} {0.345073934851 0.228744508986 0.94275860135} Si39 62 0.0 1
14 {} {0.600596047394 0.464350628942 0.69141035758} Si40 63 0.0 1
14 {} {0.59500676898 0.229496209926 0.814896410531} Si41 64 0.0 1
8 {} {0.861992527635 0.589738914676 0.0440480376593} O13 65 0.0 1
1 {} {0.76273289535 0.593703642028 0.105208031461} H12 66 0.0 1
8 {} {0.593284244388 0.595884831447 0.742507175084} O14 67 0.0 1
14 {} {0.600071102538 0.660330628601 0.741879589289} Si42 68 0.0 1
8 {} {0.834131232722 0.177204071201 0.0409769177493} O15 69 0.0 1
1 {} {0.433034713042 0.173703160126 0.101219289046} H13 70 0.0 1
8 {} {0.584005152399 0.178647533561 0.714656248514} O16 71 0.0 1
1 {} {0.683318233632 0.175222164045 0.654556235432} H14 72 0.0 1
7 {} {0.462933421464 0.686322966375 0.633591678049} N 73 0.0 1
1 {} {0.448677584426 0.740966316153 0.644419525666} H16 74 0.0 1
9 {} {0.7983616361 0.676533985159 0.721447663041} F4 75 0.0 1
9 {} {0.333728494106 0.681493302203 0.389495635408} F5 76 0.0 1
9 {} {0.550583981918 0.680596999973 0.876131460757} F3 77 0.0 1
9 {} {0.143728501297 0.666569969883 0.562579158332} F1 78 0.0 1
9 {} {0.430323847731 0.790927564127 0.664596595518} F2 79 0.0 1
9 {} {0.560343002932 0.72757540762 0.510486579018} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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