iterations/neb0_image06_iter29.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 {} {0.848950322471 0.307556181092 0.0629283801787} Si1 1 0.0 1
14 {} {0.84945408939 0.385214442007 0.44434960633} Si2 2 0.0 1
14 {} {0.0988680774682 0.307300469673 0.192507567856} Si3 3 0.0 1
14 {} {0.0988561052358 0.38343044816 0.317704014266} Si4 4 0.0 1
14 {} {0.857259412608 0.541450438059 0.436818437406} Si5 5 0.0 1
14 {} {0.103024011357 0.537502956162 0.306869010775} Si6 6 0.0 1
14 {} {0.847781838963 0.458855336537 0.0662965673054} Si7 7 0.0 1
14 {} {0.845313586387 0.229663335058 0.442046742677} Si8 8 0.0 1
14 {} {0.099377809331 0.45852615347 0.191770403091} Si9 9 0.0 1
14 {} {0.0951324424868 0.228909782063 0.313958931897} Si10 10 0.0 1
8 {} {0.354708168543 0.594747974455 0.518025079927} O1 11 0.0 1
14 {} {0.322951372993 0.656797533107 0.522491043829} Si11 12 0.0 1
8 {} {0.111958744614 0.589874663722 0.210773235516} O2 13 0.0 1
1 {} {0.012579100534 0.593585252408 0.150096472492} H1 14 0.0 1
8 {} {0.334350998545 0.177962683037 0.540715508885} O3 15 0.0 1
1 {} {0.933327695148 0.175122699222 0.601315811026} H2 16 0.0 1
8 {} {0.0840342758457 0.177151864233 0.216000734019} O4 17 0.0 1
1 {} {0.183038661082 0.17371969599 0.155842077556} H3 18 0.0 1
14 {} {0.849368688618 0.307930821076 0.564958335165} Si12 19 0.0 1
14 {} {0.849322083072 0.384248875945 0.939090888616} Si13 20 0.0 1
14 {} {0.0991000684314 0.30877041501 0.694030204982} Si14 21 0.0 1
14 {} {0.0999456698394 0.387063387727 0.813025271722} Si15 22 0.0 1
14 {} {0.850009938318 0.537220686248 0.948813899306} Si16 23 0.0 1
14 {} {0.100220301474 0.542153459535 0.824393124216} Si17 24 0.0 1
14 {} {0.850826401296 0.4640867229 0.561636430216} Si18 25 0.0 1
14 {} {0.8453600547 0.228899146009 0.942511574316} Si19 26 0.0 1
14 {} {0.0998062026796 0.465586804402 0.691335258642} Si20 27 0.0 1
14 {} {0.095465519787 0.229942999133 0.814993242908} Si21 28 0.0 1
8 {} {0.363823610783 0.589148052465 0.0464312927525} O5 29 0.0 1
1 {} {0.263159933841 0.593599966612 0.105633683297} H4 30 0.0 1
8 {} {0.130680218798 0.602112030249 0.771188806415} O6 31 0.0 1
1 {} {0.0612789148926 0.62387731899 0.715811232377} H5 32 0.0 1
8 {} {0.334190175003 0.177286241378 0.0410373882241} O7 33 0.0 1
1 {} {0.933260210976 0.173857372422 0.101128982361} H6 34 0.0 1
8 {} {0.0843909794903 0.179195231925 0.714247258535} O8 35 0.0 1
1 {} {0.183861167454 0.175620125296 0.654373910259} H7 36 0.0 1
14 {} {0.349015869996 0.307541607336 0.0630442532229} Si22 37 0.0 1
14 {} {0.349547068087 0.384928063419 0.443565826411} Si23 38 0.0 1
14 {} {0.599040683926 0.307699583885 0.192526800701} Si24 39 0.0 1
14 {} {0.60004055261 0.383665347935 0.318211197934} Si25 40 0.0 1
14 {} {0.353647137605 0.539841267505 0.432663696768} Si26 41 0.0 1
14 {} {0.606798937665 0.539639984493 0.310444227128} Si27 42 0.0 1
14 {} {0.352303198701 0.458838228099 0.0678886504987} Si28 43 0.0 1
14 {} {0.345151291958 0.229403968878 0.44188252677} Si29 44 0.0 1
14 {} {0.601280825929 0.459825475103 0.196194073438} Si30 45 0.0 1
14 {} {0.595286181329 0.229247821666 0.314012859017} Si31 46 0.0 1
8 {} {0.858778133239 0.593108707943 0.532489364069} O9 47 0.0 1
1 {} {0.946157819126 0.621039019554 0.525117139664} H8 48 0.0 1
8 {} {0.614001707646 0.591018213429 0.211901163248} O10 49 0.0 1
1 {} {0.514104329743 0.594150708818 0.151170370735} H9 50 0.0 1
8 {} {0.834138701928 0.178301066795 0.541088662339} O11 51 0.0 1
1 {} {0.433405617871 0.174679939793 0.600986160923} H10 52 0.0 1
8 {} {0.584424342738 0.177529903098 0.215930150492} O12 53 0.0 1
1 {} {0.683367278305 0.174038694416 0.155731775925} H11 54 0.0 1
14 {} {0.348696012304 0.307687465169 0.564811812913} Si32 55 0.0 1
14 {} {0.350286585513 0.384355771375 0.939699949838} Si33 56 0.0 1
14 {} {0.598967080067 0.308276102958 0.693324279457} Si34 57 0.0 1
14 {} {0.599703227772 0.386352458077 0.812268807312} Si35 58 0.0 1
14 {} {0.349549804002 0.53678653368 0.950846023849} Si36 59 0.0 1
14 {} {0.598243834059 0.539514941568 0.824638973199} Si37 60 0.0 1
14 {} {0.350493675723 0.463626018545 0.562815945297} Si38 61 0.0 1
14 {} {0.345390518035 0.228894375971 0.942679905006} Si39 62 0.0 1
14 {} {0.601067778092 0.464681067348 0.691452338965} Si40 63 0.0 1
14 {} {0.595305732119 0.229615798782 0.814877005385} Si41 64 0.0 1
8 {} {0.862061029918 0.589817235782 0.0439086785997} O13 65 0.0 1
1 {} {0.763232773148 0.593843078874 0.104466512213} H12 66 0.0 1
8 {} {0.593619829184 0.596020412529 0.743359519557} O14 67 0.0 1
14 {} {0.604259619876 0.659383248879 0.742136954704} Si42 68 0.0 1
8 {} {0.834306870753 0.177310303781 0.0409134941773} O15 69 0.0 1
1 {} {0.433214836507 0.173917573619 0.101204673613} H13 70 0.0 1
8 {} {0.584226560917 0.178714552446 0.714561699514} O16 71 0.0 1
1 {} {0.683563815248 0.175374357811 0.654480943013} H14 72 0.0 1
7 {} {0.466491136352 0.6858432948 0.626529680708} N 73 0.0 1
1 {} {0.436775450371 0.75066740329 0.652290076077} H16 74 0.0 1
9 {} {0.798117164583 0.678817053415 0.719798643077} F4 75 0.0 1
9 {} {0.314332865379 0.677157784185 0.383718122203} F5 76 0.0 1
9 {} {0.546347872977 0.681000649193 0.873186310709} F3 77 0.0 1
9 {} {0.127676563317 0.668202178712 0.571999090802} F1 78 0.0 1
9 {} {0.432698397248 0.788613044147 0.664273158144} F2 79 0.0 1
9 {} {0.58188711521 0.707492441837 0.510009430547} 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
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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