./iterations/neb0_image04_iter39.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 {} {0.848306900433 0.307105956342 0.0629711751007} Si1 1 0.0 1
14 {} {0.848759148399 0.38511332367 0.444605979543} Si2 2 0.0 1
14 {} {0.0982743338354 0.307001624079 0.192993409027} Si3 3 0.0 1
14 {} {0.0984913352352 0.383133039948 0.317901020619} Si4 4 0.0 1
14 {} {0.85549852307 0.541250938485 0.436839696122} Si5 5 0.0 1
14 {} {0.104129572008 0.537506636416 0.307560783389} Si6 6 0.0 1
14 {} {0.849244844482 0.458451854524 0.0650019847037} Si7 7 0.0 1
14 {} {0.844961506832 0.229293678765 0.442203568195} Si8 8 0.0 1
14 {} {0.099550447715 0.458365464609 0.193023586632} Si9 9 0.0 1
14 {} {0.0948354025002 0.228544047805 0.313899407375} Si10 10 0.0 1
8 {} {0.356994090976 0.593943303333 0.519206338112} O1 11 0.0 1
14 {} {0.334638737054 0.658580551686 0.524854143881} Si11 12 0.0 1
8 {} {0.111538015255 0.589532689505 0.211542992227} O2 13 0.0 1
1 {} {0.0119352738154 0.593538935238 0.151253415698} H1 14 0.0 1
8 {} {0.333925017638 0.177862057493 0.541211423236} O3 15 0.0 1
1 {} {0.933065170765 0.174718995224 0.601574805955} H2 16 0.0 1
8 {} {0.0836302662507 0.176917076402 0.215920717255} O4 17 0.0 1
1 {} {0.182679221627 0.173299644116 0.155868768581} H3 18 0.0 1
14 {} {0.848720319645 0.30766780158 0.564512774028} Si12 19 0.0 1
14 {} {0.849042125716 0.383549849538 0.938970537002} Si13 20 0.0 1
14 {} {0.0986932049334 0.308092748214 0.693797047289} Si14 21 0.0 1
14 {} {0.0994238626618 0.386274893957 0.812533950184} Si15 22 0.0 1
14 {} {0.849228261954 0.53745805022 0.948750623972} Si16 23 0.0 1
14 {} {0.100168183481 0.541564984692 0.823164882414} Si17 24 0.0 1
14 {} {0.850021650199 0.464013705795 0.562128976483} Si18 25 0.0 1
14 {} {0.844974741299 0.228493196182 0.942746519538} Si19 26 0.0 1
14 {} {0.0990783914432 0.465355741022 0.693500035207} Si20 27 0.0 1
14 {} {0.0950390737978 0.22934042431 0.814849731872} Si21 28 0.0 1
8 {} {0.362397975355 0.588611695418 0.0467209823033} O5 29 0.0 1
1 {} {0.262502376062 0.593702276335 0.106029497917} H4 30 0.0 1
8 {} {0.129604329102 0.599297465327 0.75292078414} O6 31 0.0 1
1 {} {0.032055982218 0.622712032473 0.73302733332} H5 32 0.0 1
8 {} {0.333738039025 0.176958730943 0.0411239464486} O7 33 0.0 1
1 {} {0.932863759983 0.173400091014 0.10119850644} H6 34 0.0 1
8 {} {0.0839357406394 0.178580267744 0.714466191349} O8 35 0.0 1
1 {} {0.183393701499 0.174960547748 0.654586721531} H7 36 0.0 1
14 {} {0.348337837196 0.307080340624 0.0630105963068} Si22 37 0.0 1
14 {} {0.348862210148 0.385135126883 0.444288119848} Si23 38 0.0 1
14 {} {0.598346391632 0.307071016222 0.19291648585} Si24 39 0.0 1
14 {} {0.599099427142 0.383113102174 0.317951304062} Si25 40 0.0 1
14 {} {0.354622676101 0.540450805831 0.434765777346} Si26 41 0.0 1
14 {} {0.605436835385 0.53837225196 0.30856741001} Si27 42 0.0 1
14 {} {0.350305401751 0.458278910125 0.0663098069626} Si28 43 0.0 1
14 {} {0.344953455894 0.22906767394 0.442036816722} Si29 44 0.0 1
14 {} {0.600496762286 0.45879215203 0.194427775445} Si30 45 0.0 1
14 {} {0.594989131387 0.228660190088 0.31387616868} Si31 46 0.0 1
8 {} {0.853215619202 0.594041622068 0.525964511841} O9 47 0.0 1
1 {} {0.942148847325 0.621826582457 0.520714994282} H8 48 0.0 1
8 {} {0.614180112428 0.589776791508 0.21110459817} O10 49 0.0 1
1 {} {0.51329291341 0.593892771431 0.151850080125} H9 50 0.0 1
8 {} {0.833773771302 0.178138667611 0.54149246471} O11 51 0.0 1
1 {} {0.433116736586 0.174402433606 0.601339061499} H10 52 0.0 1
8 {} {0.583936275331 0.177053523 0.215852859075} O12 53 0.0 1
1 {} {0.682899364772 0.173435858319 0.155725714437} H11 54 0.0 1
14 {} {0.348449037416 0.307531697056 0.564313455636} Si32 55 0.0 1
14 {} {0.349479375791 0.383667659137 0.939483701901} Si33 56 0.0 1
14 {} {0.598515950398 0.307881137573 0.693525735478} Si34 57 0.0 1
14 {} {0.599160270562 0.385855329717 0.812312416987} Si35 58 0.0 1
14 {} {0.348232332361 0.536763264503 0.951038692342} Si36 59 0.0 1
14 {} {0.596244609701 0.540472204013 0.822427973116} Si37 60 0.0 1
14 {} {0.349349780918 0.464148100598 0.562548398396} Si38 61 0.0 1
14 {} {0.344988705995 0.228458295719 0.942819936131} Si39 62 0.0 1
14 {} {0.599858907461 0.464431414624 0.692646453669} Si40 63 0.0 1
14 {} {0.59495595192 0.22922695972 0.814791532636} Si41 64 0.0 1
8 {} {0.86172141756 0.589398513298 0.0447882223732} O13 65 0.0 1
1 {} {0.762095823401 0.594083333536 0.105008623318} H12 66 0.0 1
8 {} {0.594757000191 0.595380204807 0.743694765019} O14 67 0.0 1
14 {} {0.602166800472 0.660039331385 0.740392778422} Si42 68 0.0 1
8 {} {0.833886839108 0.177003086485 0.0410613181839} O15 69 0.0 1
1 {} {0.432777847429 0.173376210892 0.101195181414} H13 70 0.0 1
8 {} {0.583815844525 0.178369065357 0.714677855918} O16 71 0.0 1
1 {} {0.683201467363 0.17487100173 0.65468757433} H14 72 0.0 1
7 {} {0.464784475332 0.684344390767 0.633073875346} N 73 0.0 1
1 {} {0.436829167211 0.745643519525 0.654179587103} H16 74 0.0 1
9 {} {0.803521531444 0.674713590026 0.720850010041} F4 75 0.0 1
9 {} {0.362078253013 0.678544776269 0.387117227998} F5 76 0.0 1
9 {} {0.556568716647 0.680237263619 0.876089636456} F3 77 0.0 1
9 {} {0.128770213462 0.668594597242 0.55224648736} F1 78 0.0 1
9 {} {0.417428923294 0.78171456595 0.675820934313} F2 79 0.0 1
9 {} {0.595050151008 0.746900654001 0.507802153989} 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
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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