iterations/neb0_image04_iter32.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 {} {0.84831610955 0.307125201833 0.0629441325478} Si1 1 0.0 1
14 {} {0.848680849494 0.385123798115 0.444545056562} Si2 2 0.0 1
14 {} {0.098270029801 0.306996155157 0.19298872709} Si3 3 0.0 1
14 {} {0.0984433216572 0.383136301515 0.317909432257} Si4 4 0.0 1
14 {} {0.855454930987 0.54128786117 0.436814521468} Si5 5 0.0 1
14 {} {0.103849155615 0.537462260545 0.307388596029} Si6 6 0.0 1
14 {} {0.848867538246 0.45830528166 0.0653904805372} Si7 7 0.0 1
14 {} {0.844934830631 0.229304629903 0.442204525148} Si8 8 0.0 1
14 {} {0.0993890827787 0.458330277401 0.192831795094} Si9 9 0.0 1
14 {} {0.0948159428822 0.228552982227 0.313910083249} Si10 10 0.0 1
8 {} {0.358213216363 0.594464704451 0.518029292654} O1 11 0.0 1
14 {} {0.334235177293 0.658854379324 0.525679819017} Si11 12 0.0 1
8 {} {0.11170862559 0.589510908469 0.211524994984} O2 13 0.0 1
1 {} {0.0120592962158 0.593559330363 0.151234610209} H1 14 0.0 1
8 {} {0.333891918837 0.177850936251 0.541200320982} O3 15 0.0 1
1 {} {0.933051299195 0.17473758714 0.601584159233} H2 16 0.0 1
8 {} {0.0836048213634 0.176926656742 0.215916100305} O4 17 0.0 1
1 {} {0.18268177423 0.173318286382 0.155867351868} H3 18 0.0 1
14 {} {0.848716667755 0.307661312305 0.564515081237} Si12 19 0.0 1
14 {} {0.849072516699 0.383602999127 0.938964154973} Si13 20 0.0 1
14 {} {0.098638194709 0.308079832113 0.693842961249} Si14 21 0.0 1
14 {} {0.0994104066476 0.386176083373 0.812660385974} Si15 22 0.0 1
14 {} {0.849041396204 0.537309131284 0.949095771527} Si16 23 0.0 1
14 {} {0.0994862313459 0.541785119908 0.822913029539} Si17 24 0.0 1
14 {} {0.850002364604 0.464019122281 0.561801100052} Si18 25 0.0 1
14 {} {0.844985195838 0.228506439588 0.942731910667} Si19 26 0.0 1
14 {} {0.0990202298444 0.465250285004 0.693296815232} Si20 27 0.0 1
14 {} {0.0950242798771 0.229370538224 0.814824547323} Si21 28 0.0 1
8 {} {0.362483807868 0.588648843701 0.0465705319378} O5 29 0.0 1
1 {} {0.262374966839 0.593635883759 0.105998843616} H4 30 0.0 1
8 {} {0.129865365579 0.599350328218 0.753515997414} O6 31 0.0 1
1 {} {0.0335939447689 0.622864791502 0.731922930397} H5 32 0.0 1
8 {} {0.333707770872 0.176968402918 0.0411261897702} O7 33 0.0 1
1 {} {0.932859806298 0.173419654568 0.101214708183} H6 34 0.0 1
8 {} {0.0839059272395 0.178604425478 0.714468217214} O8 35 0.0 1
1 {} {0.183384093999 0.174992155283 0.654594240932} H7 36 0.0 1
14 {} {0.348333685425 0.307086321603 0.0629862664764} Si22 37 0.0 1
14 {} {0.348998262406 0.384980538123 0.444098862422} Si23 38 0.0 1
14 {} {0.598367017584 0.3071195672 0.192940559963} Si24 39 0.0 1
14 {} {0.599216014342 0.383127289233 0.317971684176} Si25 40 0.0 1
14 {} {0.35467895559 0.541096762765 0.435674477546} Si26 41 0.0 1
14 {} {0.605678048917 0.538440830499 0.308551608685} Si27 42 0.0 1
14 {} {0.350506031329 0.458293621357 0.0664748937359} Si28 43 0.0 1
14 {} {0.34493229696 0.229065382027 0.442059278484} Si29 44 0.0 1
14 {} {0.600523713043 0.458798839481 0.194575953066} Si30 45 0.0 1
14 {} {0.594954587824 0.228679603002 0.313859073661} Si31 46 0.0 1
8 {} {0.852825730928 0.59419547253 0.525847014627} O9 47 0.0 1
1 {} {0.942953876369 0.621579271092 0.521362490615} H8 48 0.0 1
8 {} {0.61410161675 0.589740301871 0.21119310935} O10 49 0.0 1
1 {} {0.513365935023 0.593868158173 0.151624403234} H9 50 0.0 1
8 {} {0.833753504525 0.178143131815 0.541490127958} O11 51 0.0 1
1 {} {0.43308473824 0.174414322732 0.6013443291} H10 52 0.0 1
8 {} {0.58391473539 0.17706182357 0.215842162241} O12 53 0.0 1
1 {} {0.682900369468 0.173450348276 0.155707896359} H11 54 0.0 1
14 {} {0.348393654996 0.307459757828 0.564361478294} Si32 55 0.0 1
14 {} {0.349509506498 0.383709373532 0.939505048359} Si33 56 0.0 1
14 {} {0.598508342959 0.307861481686 0.693500308371} Si34 57 0.0 1
14 {} {0.599240109978 0.385842974057 0.812307797681} Si35 58 0.0 1
14 {} {0.347923063943 0.536764616719 0.950899455359} Si36 59 0.0 1
14 {} {0.596384794502 0.540610613443 0.822084108797} Si37 60 0.0 1
14 {} {0.349538574555 0.463896082665 0.562539425272} Si38 61 0.0 1
14 {} {0.344947375371 0.228476327681 0.942827402943} Si39 62 0.0 1
14 {} {0.600109550254 0.464364290172 0.692671316936} Si40 63 0.0 1
14 {} {0.594929771965 0.229241598289 0.814796456169} Si41 64 0.0 1
8 {} {0.861847226085 0.589338029629 0.0445780619828} O13 65 0.0 1
1 {} {0.762272140328 0.593979191603 0.104939328672} H12 66 0.0 1
8 {} {0.594259379721 0.595527841114 0.743727058155} O14 67 0.0 1
14 {} {0.601066038923 0.660684730128 0.739625525214} Si42 68 0.0 1
8 {} {0.833866632739 0.177013619841 0.0410695106641} O15 69 0.0 1
1 {} {0.432776485922 0.173394040158 0.101197386231} H13 70 0.0 1
8 {} {0.583778579687 0.178382500256 0.714675077646} O16 71 0.0 1
1 {} {0.683184908131 0.174899617819 0.654687674151} H14 72 0.0 1
7 {} {0.464080651633 0.683546175824 0.633259001769} N 73 0.0 1
1 {} {0.438072126758 0.744182661587 0.652949820155} H16 74 0.0 1
9 {} {0.802797078714 0.674704638233 0.721113107866} F4 75 0.0 1
9 {} {0.362083834538 0.677992345538 0.389033188862} F5 76 0.0 1
9 {} {0.556183392044 0.680152294994 0.875696409667} F3 77 0.0 1
9 {} {0.129090526689 0.668570618846 0.553689254899} F1 78 0.0 1
9 {} {0.417648842254 0.782692002696 0.675882614603} F2 79 0.0 1
9 {} {0.594419894851 0.746912409364 0.507009899981} 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
@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