iterations/neb0_image01_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847875771948 0.306672604919 0.0634446347732} Si1 1 0.0 1
14 {} {0.848066581237 0.385059126629 0.444794291012} Si2 2 0.0 1
14 {} {0.0977233026899 0.306703835261 0.193204909597} Si3 3 0.0 1
14 {} {0.0979783433941 0.382972095824 0.318079304009} Si4 4 0.0 1
14 {} {0.853454118039 0.540666200379 0.434934255241} Si5 5 0.0 1
14 {} {0.103159522863 0.537177806893 0.308811605492} Si6 6 0.0 1
14 {} {0.849572543086 0.458138978431 0.0647529050732} Si7 7 0.0 1
14 {} {0.844295768745 0.228861897927 0.441978756995} Si8 8 0.0 1
14 {} {0.0991057958114 0.45824080921 0.193151764697} Si9 9 0.0 1
14 {} {0.0943330342283 0.228209827252 0.314220510838} Si10 10 0.0 1
8 {} {0.362948630761 0.593089220295 0.51809783269} O1 11 0.0 1
14 {} {0.345666689335 0.657111492326 0.521089947767} Si11 12 0.0 1
8 {} {0.111416420554 0.589566111324 0.213019187207} O2 13 0.0 1
1 {} {0.0116507835344 0.593033914314 0.152708704792} H1 14 0.0 1
8 {} {0.333502750597 0.177649064778 0.541566486742} O3 15 0.0 1
1 {} {0.932726144862 0.174517825572 0.601926835577} H2 16 0.0 1
8 {} {0.0832988346009 0.176554146743 0.216018071352} O4 17 0.0 1
1 {} {0.182295843579 0.173103135933 0.155831978953} H3 18 0.0 1
14 {} {0.847779921364 0.307324533005 0.564257725975} Si12 19 0.0 1
14 {} {0.849077748987 0.383073785905 0.939013679983} Si13 20 0.0 1
14 {} {0.0979255373071 0.307423154908 0.693086613291} Si14 21 0.0 1
14 {} {0.0989593881318 0.385345596141 0.812077546151} Si15 22 0.0 1
14 {} {0.849876549908 0.53690587726 0.948701763158} Si16 23 0.0 1
14 {} {0.0987019173907 0.540679627408 0.822454148555} Si17 24 0.0 1
14 {} {0.849748100775 0.463898568611 0.563190474568} Si18 25 0.0 1
14 {} {0.844248860149 0.228115271767 0.942724006761} Si19 26 0.0 1
14 {} {0.0986755164268 0.464129094891 0.693223299825} Si20 27 0.0 1
14 {} {0.0942729414013 0.228872353347 0.814971736128} Si21 28 0.0 1
8 {} {0.360955822485 0.588599837107 0.0461147748842} O5 29 0.0 1
1 {} {0.261362252952 0.593167391063 0.10610318801} H4 30 0.0 1
8 {} {0.112461214823 0.596256313961 0.742380533838} O6 31 0.0 1
1 {} {0.0150367331235 0.621459530367 0.740539372276} H5 32 0.0 1
8 {} {0.33324979876 0.176436859707 0.041078255128} O7 33 0.0 1
1 {} {0.932397797311 0.173167982681 0.101349126699} H6 34 0.0 1
8 {} {0.0834899731568 0.177860967689 0.714959378656} O8 35 0.0 1
1 {} {0.182832772632 0.174536766184 0.654862804749} H7 36 0.0 1
14 {} {0.347685159429 0.306623080214 0.0634953214341} Si22 37 0.0 1
14 {} {0.348289603468 0.384966648684 0.444535970794} Si23 38 0.0 1
14 {} {0.597756643143 0.306574547881 0.193010362645} Si24 39 0.0 1
14 {} {0.598395847854 0.382829962523 0.317755449723} Si25 40 0.0 1
14 {} {0.355489005287 0.538866025585 0.432828739397} Si26 41 0.0 1
14 {} {0.605454952514 0.536890282476 0.307184502415} Si27 42 0.0 1
14 {} {0.348656365099 0.457878787638 0.0656363432821} Si28 43 0.0 1
14 {} {0.344455399799 0.228792514623 0.441942595165} Si29 44 0.0 1
14 {} {0.599819778628 0.457982598685 0.19228742326} Si30 45 0.0 1
14 {} {0.594385186516 0.228110079271 0.314043669247} Si31 46 0.0 1
8 {} {0.84289807116 0.595713968705 0.517537906261} O9 47 0.0 1
1 {} {0.939766610795 0.620883413845 0.518035316705} H8 48 0.0 1
8 {} {0.613584557237 0.588881645244 0.210672046129} O10 49 0.0 1
1 {} {0.512404312561 0.592850915706 0.151585945691} H9 50 0.0 1
8 {} {0.833428108924 0.177775738495 0.541755044985} O11 51 0.0 1
1 {} {0.432723805715 0.17437926951 0.601777950191} H10 52 0.0 1
8 {} {0.583446759686 0.176421525405 0.215933485709} O12 53 0.0 1
1 {} {0.682385225259 0.173027137118 0.155681761805} H11 54 0.0 1
14 {} {0.348004081518 0.307270020143 0.564206723423} Si32 55 0.0 1
14 {} {0.348483491945 0.3830309349 0.939260525481} Si33 56 0.0 1
14 {} {0.597886425535 0.307419254368 0.693302550802} Si34 57 0.0 1
14 {} {0.598739796966 0.385213761022 0.812620310697} Si35 58 0.0 1
14 {} {0.347286501875 0.536517939657 0.95017631452} Si36 59 0.0 1
14 {} {0.596840905369 0.538755042482 0.824829109792} Si37 60 0.0 1
14 {} {0.349027052653 0.463430826693 0.563931025025} Si38 61 0.0 1
14 {} {0.34411683038 0.228065224804 0.942813751441} Si39 62 0.0 1
14 {} {0.599515514948 0.463569991756 0.692619366931} Si40 63 0.0 1
14 {} {0.594189055111 0.228868269317 0.815090382261} Si41 64 0.0 1
8 {} {0.861829247074 0.589244646064 0.0443438774225} O13 65 0.0 1
1 {} {0.761889699036 0.593246340818 0.104724719036} H12 66 0.0 1
8 {} {0.591887045026 0.593792630071 0.74286834136} O14 67 0.0 1
14 {} {0.603912775528 0.657867250812 0.74111911962} Si42 68 0.0 1
8 {} {0.833479695816 0.176509207854 0.0410458952171} O15 69 0.0 1
1 {} {0.432268628313 0.173030124528 0.101266733513} H13 70 0.0 1
8 {} {0.583426008424 0.177880265934 0.715032278974} O16 71 0.0 1
1 {} {0.682779139408 0.17460618866 0.654919322551} H14 72 0.0 1
7 {} {0.468375197723 0.683897274654 0.634304793395} N 73 0.0 1
1 {} {0.457921255277 0.724943082597 0.640198286659} H16 74 0.0 1
9 {} {0.807243473764 0.672201843504 0.721510218718} F4 75 0.0 1
9 {} {0.390683736754 0.680264962492 0.387975707232} F5 76 0.0 1
9 {} {0.562248228784 0.68111094328 0.874783491587} F3 77 0.0 1
9 {} {0.140489664296 0.670563928737 0.536576866466} F1 78 0.0 1
9 {} {0.423473809231 0.793500112958 0.666226237961} F2 79 0.0 1
9 {} {0.57889631467 0.795604499349 0.564085122265} 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