iterations/neb0_image01_iter25.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 {} {0.847824610331 0.306660863303 0.0633917973353} Si1 1 0.0 1
14 {} {0.848049938792 0.385018902221 0.444775713196} Si2 2 0.0 1
14 {} {0.0976929868325 0.306688698862 0.19322924654} Si3 3 0.0 1
14 {} {0.0979648730409 0.382914199813 0.318064291143} Si4 4 0.0 1
14 {} {0.853550633594 0.540716675071 0.434877870163} Si5 5 0.0 1
14 {} {0.103349967775 0.537125704711 0.308738828256} Si6 6 0.0 1
14 {} {0.849177784726 0.457942617384 0.0650114521449} Si7 7 0.0 1
14 {} {0.844237689256 0.228851239355 0.441977255272} Si8 8 0.0 1
14 {} {0.0991226760614 0.458135561805 0.193095343045} Si9 9 0.0 1
14 {} {0.0942698127919 0.228201151658 0.314232246433} Si10 10 0.0 1
8 {} {0.364980355282 0.593628356216 0.517766270858} O1 11 0.0 1
14 {} {0.345083592789 0.657492537324 0.521055341178} Si11 12 0.0 1
8 {} {0.111436290202 0.589516296874 0.212940712373} O2 13 0.0 1
1 {} {0.011735397618 0.593076860903 0.152573511951} H1 14 0.0 1
8 {} {0.333379575278 0.177636047593 0.54157767057} O3 15 0.0 1
1 {} {0.932617136649 0.174523127448 0.6019846953} H2 16 0.0 1
8 {} {0.0831820598504 0.176556691527 0.216035107505} O4 17 0.0 1
1 {} {0.182208964104 0.173094582525 0.155866635113} H3 18 0.0 1
14 {} {0.847720967787 0.307311858009 0.564219450679} Si12 19 0.0 1
14 {} {0.849056460923 0.383030637279 0.939004968711} Si13 20 0.0 1
14 {} {0.0978019344456 0.307379814087 0.693154533356} Si14 21 0.0 1
14 {} {0.0989208673151 0.385261383241 0.811971545547} Si15 22 0.0 1
14 {} {0.848954851111 0.536728538629 0.94894993907} Si16 23 0.0 1
14 {} {0.0980606111048 0.540712998034 0.822650742431} Si17 24 0.0 1
14 {} {0.849722002177 0.463861434605 0.562866570469} Si18 25 0.0 1
14 {} {0.844174099269 0.228098862412 0.942740590426} Si19 26 0.0 1
14 {} {0.0986033224815 0.463977844312 0.693300494534} Si20 27 0.0 1
14 {} {0.094184476296 0.228874507546 0.814976003201} Si21 28 0.0 1
8 {} {0.360884311133 0.588560895556 0.0460460457267} O5 29 0.0 1
1 {} {0.261257675163 0.593127675248 0.106015580123} H4 30 0.0 1
8 {} {0.111312768355 0.596810621193 0.741956603976} O6 31 0.0 1
1 {} {0.0178168957801 0.621138835223 0.739907998962} H5 32 0.0 1
8 {} {0.333148012187 0.176435787942 0.0410956973509} O7 33 0.0 1
1 {} {0.932300112982 0.173154992968 0.101409947437} H6 34 0.0 1
8 {} {0.0833905048559 0.177868628261 0.714995296678} O8 35 0.0 1
1 {} {0.182708277362 0.174536730237 0.65488666295} H7 36 0.0 1
14 {} {0.347618612421 0.306614482185 0.0634072920527} Si22 37 0.0 1
14 {} {0.348383995364 0.384810736006 0.44442356798} Si23 38 0.0 1
14 {} {0.597707759578 0.306555821614 0.193020386431} Si24 39 0.0 1
14 {} {0.598478549639 0.382759224725 0.317731856323} Si25 40 0.0 1
14 {} {0.355589316172 0.539423558048 0.43364772327} Si26 41 0.0 1
14 {} {0.605232146911 0.536883799391 0.307238621058} Si27 42 0.0 1
14 {} {0.348785023436 0.457862285051 0.065528012096} Si28 43 0.0 1
14 {} {0.344390159824 0.228755003719 0.441931154012} Si29 44 0.0 1
14 {} {0.59953736508 0.457900856154 0.192538802366} Si30 45 0.0 1
14 {} {0.59432730876 0.228080818255 0.314010317678} Si31 46 0.0 1
8 {} {0.842630648248 0.595794750441 0.517280989375} O9 47 0.0 1
1 {} {0.939938363468 0.620809829288 0.518496311742} H8 48 0.0 1
8 {} {0.613539057248 0.588779661634 0.210477398782} O10 49 0.0 1
1 {} {0.512473624521 0.59282275214 0.151266844829} H9 50 0.0 1
8 {} {0.833344280025 0.177789180193 0.541784549418} O11 51 0.0 1
1 {} {0.43256585813 0.174361017646 0.601822156791} H10 52 0.0 1
8 {} {0.583372979054 0.176403130277 0.215904753219} O12 53 0.0 1
1 {} {0.682296936357 0.172991665707 0.155625517847} H11 54 0.0 1
14 {} {0.347835969703 0.307189829836 0.564236155436} Si32 55 0.0 1
14 {} {0.348450981819 0.38302366633 0.939269595477} Si33 56 0.0 1
14 {} {0.597823248497 0.307388625416 0.693295381818} Si34 57 0.0 1
14 {} {0.598743032458 0.385204270793 0.812556330128} Si35 58 0.0 1
14 {} {0.347362736245 0.536514183046 0.949934399632} Si36 59 0.0 1
14 {} {0.596618293305 0.539187775952 0.824262915443} Si37 60 0.0 1
14 {} {0.349156086921 0.463339587477 0.563755453566} Si38 61 0.0 1
14 {} {0.344018864564 0.228052926481 0.942826142652} Si39 62 0.0 1
14 {} {0.599642844237 0.463659209161 0.692805129236} Si40 63 0.0 1
14 {} {0.594097191362 0.228859159142 0.81511947471} Si41 64 0.0 1
8 {} {0.862093089659 0.589109954594 0.0444047355839} O13 65 0.0 1
1 {} {0.762073433706 0.59313414425 0.10461228767} H12 66 0.0 1
8 {} {0.591123937371 0.594180109753 0.742624888378} O14 67 0.0 1
14 {} {0.604198219454 0.658188412103 0.740969046829} Si42 68 0.0 1
8 {} {0.833394915336 0.176506372007 0.0410799108491} O15 69 0.0 1
1 {} {0.43218821511 0.173007362481 0.101274790468} H13 70 0.0 1
8 {} {0.583311987974 0.177890752422 0.715045066839} O16 71 0.0 1
1 {} {0.682655333671 0.174614322339 0.654915934011} H14 72 0.0 1
7 {} {0.470639310701 0.683774215292 0.633087358519} N 73 0.0 1
1 {} {0.458116484271 0.72483059805 0.64005322482} H16 74 0.0 1
9 {} {0.808529896372 0.672240832215 0.721310784124} F4 75 0.0 1
9 {} {0.392090116392 0.679830745449 0.387598023676} F5 76 0.0 1
9 {} {0.56174710855 0.681119916046 0.875076191002} F3 77 0.0 1
9 {} {0.139593530682 0.670754510824 0.537956383396} F1 78 0.0 1
9 {} {0.421816571717 0.793410033023 0.6675110454} F2 79 0.0 1
9 {} {0.578626783669 0.795372061762 0.565191752258} 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