./iterations/neb0_image05_iter63.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848830123634 0.30758106593 0.0634593330378} Si1 1 0.0 1
14 {} {0.849316597659 0.385195852467 0.444324926733} Si2 2 0.0 1
14 {} {0.0987784458411 0.3073837592 0.192745731175} Si3 3 0.0 1
14 {} {0.098513745655 0.383643102856 0.31808353019} Si4 4 0.0 1
14 {} {0.854947815675 0.539938849647 0.43670163704} Si5 5 0.0 1
14 {} {0.1011725149 0.536783256926 0.307341915872} Si6 6 0.0 1
14 {} {0.850130921117 0.459458532987 0.0629586884586} Si7 7 0.0 1
14 {} {0.845177339201 0.229639645974 0.441997428703} Si8 8 0.0 1
14 {} {0.0980448063106 0.458534706319 0.191064060545} Si9 9 0.0 1
14 {} {0.0950598746887 0.228928323455 0.31421467899} Si10 10 0.0 1
8 {} {0.345817908352 0.592173031044 0.515494506343} O1 11 0.0 1
14 {} {0.331174017631 0.655798984856 0.516014614249} Si11 12 0.0 1
8 {} {0.110435227298 0.590017529594 0.213310064547} O2 13 0.0 1
1 {} {0.0119034877822 0.593278790521 0.151792142128} H1 14 0.0 1
8 {} {0.334502385919 0.178179159361 0.540818476044} O3 15 0.0 1
1 {} {0.933353470163 0.175140383016 0.60153760083} H2 16 0.0 1
8 {} {0.0842332487443 0.177108828048 0.216210786317} O4 17 0.0 1
1 {} {0.182949204825 0.173738093346 0.155785432043} H3 18 0.0 1
14 {} {0.849293098378 0.307908317382 0.565126997853} Si12 19 0.0 1
14 {} {0.849627250832 0.384090425286 0.938260101645} Si13 20 0.0 1
14 {} {0.0994204485684 0.308804459826 0.693553078386} Si14 21 0.0 1
14 {} {0.0995314081737 0.386861962016 0.81261462142} Si15 22 0.0 1
14 {} {0.852108636368 0.538573433778 0.946755810723} Si16 23 0.0 1
14 {} {0.105956165671 0.541260438287 0.826608900533} Si17 24 0.0 1
14 {} {0.850323829067 0.463490011661 0.564020604349} Si18 25 0.0 1
14 {} {0.845136528925 0.228908318483 0.942435690882} Si19 26 0.0 1
14 {} {0.0989493429604 0.465379805454 0.693257448443} Si20 27 0.0 1
14 {} {0.0953791247346 0.229915986045 0.814990593127} Si21 28 0.0 1
8 {} {0.363983002451 0.589202186985 0.0471173066447} O5 29 0.0 1
1 {} {0.263139163038 0.593726225376 0.10617436393} H4 30 0.0 1
8 {} {0.133911605852 0.599331241705 0.756820986994} O6 31 0.0 1
1 {} {0.0307423751467 0.619806325074 0.732603131096} H5 32 0.0 1
8 {} {0.334379732561 0.177153351465 0.0408809409391} O7 33 0.0 1
1 {} {0.93307713899 0.173834997229 0.101160315521} H6 34 0.0 1
8 {} {0.0846372123804 0.178891697659 0.714775805871} O8 35 0.0 1
1 {} {0.183713608186 0.175497983205 0.654494407531} H7 36 0.0 1
14 {} {0.348774719588 0.307430142483 0.0634654015454} Si22 37 0.0 1
14 {} {0.348896535978 0.385187524346 0.443468661645} Si23 38 0.0 1
14 {} {0.598795199552 0.307658078755 0.192980126022} Si24 39 0.0 1
14 {} {0.599794811277 0.384001857927 0.318423928983} Si25 40 0.0 1
14 {} {0.352899838191 0.536864680421 0.430657085443} Si26 41 0.0 1
14 {} {0.607327472784 0.537598084307 0.308664192154} Si27 42 0.0 1
14 {} {0.351252847029 0.457942340457 0.0682778272681} Si28 43 0.0 1
14 {} {0.345032229202 0.229633795474 0.441865391761} Si29 44 0.0 1
14 {} {0.603139302337 0.45889894559 0.191705681169} Si30 45 0.0 1
14 {} {0.59507609004 0.229090107004 0.31433568757} Si31 46 0.0 1
8 {} {0.850608596996 0.593098057575 0.528352010751} O9 47 0.0 1
1 {} {0.937088874803 0.621196340437 0.515026925664} H8 48 0.0 1
8 {} {0.612776499668 0.590578025913 0.214089439464} O10 49 0.0 1
1 {} {0.512950864416 0.593393601271 0.152947447387} H9 50 0.0 1
8 {} {0.834404341273 0.178227017905 0.54108859178} O11 51 0.0 1
1 {} {0.433466569022 0.174921982506 0.601168738589} H10 52 0.0 1
8 {} {0.58447911951 0.177313877077 0.216202498924} O12 53 0.0 1
1 {} {0.683192690073 0.173997103149 0.155752233659} H11 54 0.0 1
14 {} {0.348706304035 0.307967328458 0.564409460618} Si32 55 0.0 1
14 {} {0.349160688532 0.383912267861 0.93877692949} Si33 56 0.0 1
14 {} {0.598640790513 0.30833801081 0.692897058722} Si34 57 0.0 1
14 {} {0.599247507715 0.386140781459 0.812978464605} Si35 58 0.0 1
14 {} {0.353624493045 0.536283866379 0.952655914616} Si36 59 0.0 1
14 {} {0.599286953302 0.539184503445 0.824108273299} Si37 60 0.0 1
14 {} {0.348387656347 0.462609920083 0.565088585754} Si38 61 0.0 1
14 {} {0.345166090536 0.228847859932 0.942588887387} Si39 62 0.0 1
14 {} {0.599618071866 0.464195225577 0.691798817207} Si40 63 0.0 1
14 {} {0.595015892126 0.229668245913 0.814909682257} Si41 64 0.0 1
8 {} {0.860129499857 0.590681107283 0.0438169939928} O13 65 0.0 1
1 {} {0.761253698145 0.593920745384 0.105283081496} H12 66 0.0 1
8 {} {0.590805949928 0.595204597024 0.741435770413} O14 67 0.0 1
14 {} {0.606716280016 0.658805201864 0.736233239488} Si42 68 0.0 1
8 {} {0.834346291 0.177193364663 0.040721251791} O15 69 0.0 1
1 {} {0.433088693829 0.173868994772 0.101343662986} H13 70 0.0 1
8 {} {0.584499010066 0.178572475845 0.714934443949} O16 71 0.0 1
1 {} {0.683552460512 0.175314944697 0.654583110273} H14 72 0.0 1
7 {} {0.48726517445 0.685640460061 0.612655511238} N 73 0.0 1
1 {} {0.414288218815 0.756769724143 0.668708809672} H16 74 0.0 1
9 {} {0.804346596855 0.676798154608 0.71704389017} F4 75 0.0 1
9 {} {0.348417106213 0.680432862872 0.382837212835} F5 76 0.0 1
9 {} {0.537427401414 0.685858961882 0.859100108842} F3 77 0.0 1
9 {} {0.138924421116 0.671307378812 0.561464696202} F1 78 0.0 1
9 {} {0.409404087765 0.793932001258 0.685922122303} F2 79 0.0 1
9 {} {0.617115771587 0.710794698425 0.533976788652} F6 80 0.0 1
@end
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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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end