iterations/neb0_image04_iter54.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.8483708547 0.307071274334 0.0630131204798} Si1 1 0.0 1
14 {} {0.84877582748 0.385186591591 0.444819290295} Si2 2 0.0 1
14 {} {0.0983472788271 0.307008390163 0.1930735939} Si3 3 0.0 1
14 {} {0.09860063643 0.383207643259 0.317939619124} Si4 4 0.0 1
14 {} {0.855960386137 0.541121695713 0.436709640527} Si5 5 0.0 1
14 {} {0.103305064287 0.537439186744 0.307221234929} Si6 6 0.0 1
14 {} {0.849906124163 0.458816714996 0.0643708017013} Si7 7 0.0 1
14 {} {0.845081529683 0.229287440769 0.442212297733} Si8 8 0.0 1
14 {} {0.0994896918738 0.458482527575 0.193047516194} Si9 9 0.0 1
14 {} {0.0949288357939 0.228538202681 0.313907849106} Si10 10 0.0 1
8 {} {0.352924180009 0.59316421398 0.520622413821} O1 11 0.0 1
14 {} {0.337360603117 0.658094034751 0.522426599847} Si11 12 0.0 1
8 {} {0.111317386746 0.589643106737 0.211688297733} O2 13 0.0 1
1 {} {0.011561631773 0.593445119712 0.151392402598} H1 14 0.0 1
8 {} {0.334029615771 0.177922988401 0.541190624349} O3 15 0.0 1
1 {} {0.933135540232 0.174682773603 0.601550372348} H2 16 0.0 1
8 {} {0.0837017719433 0.176889158556 0.215949919564} O4 17 0.0 1
1 {} {0.182721277114 0.173261758699 0.155865124635} H3 18 0.0 1
14 {} {0.848783262858 0.307660260517 0.564502785331} Si12 19 0.0 1
14 {} {0.849163253209 0.383664506672 0.938997290704} Si13 20 0.0 1
14 {} {0.0988903796558 0.308203452655 0.693827510489} Si14 21 0.0 1
14 {} {0.0994644821036 0.386452663517 0.812185232187} Si15 22 0.0 1
14 {} {0.850361881239 0.537774171087 0.948664885209} Si16 23 0.0 1
14 {} {0.101423324735 0.541551253604 0.82387352278} Si17 24 0.0 1
14 {} {0.850077428672 0.464033022444 0.562801159509} Si18 25 0.0 1
14 {} {0.845022635479 0.228457236164 0.94271537202} Si19 26 0.0 1
14 {} {0.0992151423872 0.465336147304 0.693373886829} Si20 27 0.0 1
14 {} {0.0951318261696 0.229351744554 0.814806921784} Si21 28 0.0 1
8 {} {0.362563015669 0.588714523357 0.0471485680181} O5 29 0.0 1
1 {} {0.262319504057 0.593861938152 0.106322161783} H4 30 0.0 1
8 {} {0.126564957073 0.598763633431 0.752284315343} O6 31 0.0 1
1 {} {0.0290120418635 0.622534467992 0.7354923781} H5 32 0.0 1
8 {} {0.333837694161 0.176917389851 0.0411048120274} O7 33 0.0 1
1 {} {0.932918262204 0.173358922167 0.101171654056} H6 34 0.0 1
8 {} {0.0840439814629 0.178537434657 0.714517747776} O8 35 0.0 1
1 {} {0.183444662888 0.174907202915 0.654583634191} H7 36 0.0 1
14 {} {0.348291553834 0.307030712063 0.062998409829} Si22 37 0.0 1
14 {} {0.348673669221 0.385446206465 0.444782045735} Si23 38 0.0 1
14 {} {0.598274860393 0.307026587066 0.193012744417} Si24 39 0.0 1
14 {} {0.598847262276 0.383258007688 0.317895927566} Si25 40 0.0 1
14 {} {0.354000755025 0.5399328457 0.433971395447} Si26 41 0.0 1
14 {} {0.606297959134 0.538240707471 0.308272796663} Si27 42 0.0 1
14 {} {0.35025012446 0.458160792381 0.0663659522523} Si28 43 0.0 1
14 {} {0.34504536949 0.229153815822 0.442058401238} Si29 44 0.0 1
14 {} {0.601074209345 0.458852073227 0.193783453863} Si30 45 0.0 1
14 {} {0.59508792405 0.228602779879 0.313950714199} Si31 46 0.0 1
8 {} {0.854238543222 0.593706108671 0.526651599936} O9 47 0.0 1
1 {} {0.939799069664 0.622419121966 0.519087262143} H8 48 0.0 1
8 {} {0.614335636843 0.589831741892 0.211307980935} O10 49 0.0 1
1 {} {0.513051776799 0.594002841337 0.152301743954} H9 50 0.0 1
8 {} {0.833852937308 0.178107415999 0.541460296607} O11 51 0.0 1
1 {} {0.43321741827 0.174401395776 0.601302292612} H10 52 0.0 1
8 {} {0.584001526414 0.17699714622 0.215895998479} O12 53 0.0 1
1 {} {0.682963900367 0.173405396368 0.155749182379} H11 54 0.0 1
14 {} {0.348576977518 0.307715510182 0.564094542063} Si32 55 0.0 1
14 {} {0.349253432809 0.383593881404 0.939367000088} Si33 56 0.0 1
14 {} {0.598495904236 0.307927906616 0.69356374095} Si34 57 0.0 1
14 {} {0.59897358867 0.385904643244 0.812186396767} Si35 58 0.0 1
14 {} {0.349317993405 0.536665577468 0.951737687313} Si36 59 0.0 1
14 {} {0.597155658562 0.539892897023 0.823713585295} Si37 60 0.0 1
14 {} {0.34892696842 0.464001566252 0.563066422537} Si38 61 0.0 1
14 {} {0.345043441168 0.228427318849 0.942794240652} Si39 62 0.0 1
14 {} {0.599333873123 0.464359878821 0.69242998079} Si40 63 0.0 1
14 {} {0.595012634164 0.229232742135 0.81473352957} Si41 64 0.0 1
8 {} {0.861584078464 0.589672745628 0.0448786945064} O13 65 0.0 1
1 {} {0.761732882055 0.594217218108 0.105031462115} H12 66 0.0 1
8 {} {0.595176803094 0.595039619189 0.743394765569} O14 67 0.0 1
14 {} {0.603060813997 0.66007135867 0.739546585304} Si42 68 0.0 1
8 {} {0.833919712718 0.176950716888 0.0410378130442} O15 69 0.0 1
1 {} {0.432848306652 0.173340702342 0.101213357263} H13 70 0.0 1
8 {} {0.583954840075 0.178333732082 0.714714357225} O16 71 0.0 1
1 {} {0.683291563649 0.17481734874 0.654683601966} H14 72 0.0 1
7 {} {0.46805277479 0.685257179683 0.630222068956} N 73 0.0 1
1 {} {0.435477564547 0.74664368204 0.655112618985} H16 74 0.0 1
9 {} {0.804595357641 0.674601898376 0.720401468747} F4 75 0.0 1
9 {} {0.361260216749 0.679205647887 0.385640248932} F5 76 0.0 1
9 {} {0.557571240632 0.680062647091 0.875519740669} F3 77 0.0 1
9 {} {0.132469824518 0.668459614353 0.548266811477} F1 78 0.0 1
9 {} {0.415434723878 0.78343735671 0.677085838112} F2 79 0.0 1
9 {} {0.592461013457 0.744682430933 0.513592055582} 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
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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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@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