iterations/neb0_image01_iter37.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 {} {0.847833820146 0.30666139866 0.0634384928801} Si1 1 0.0 1
14 {} {0.848044818572 0.385033573281 0.444741281467} Si2 2 0.0 1
14 {} {0.0976925648477 0.306687324375 0.193189384023} Si3 3 0.0 1
14 {} {0.0979752615126 0.38292417394 0.318093467108} Si4 4 0.0 1
14 {} {0.853430128997 0.540664735496 0.434821303041} Si5 5 0.0 1
14 {} {0.103407828767 0.53717995337 0.308916309254} Si6 6 0.0 1
14 {} {0.849337425813 0.458021294844 0.0649101052361} Si7 7 0.0 1
14 {} {0.844262035938 0.228856352458 0.441952263075} Si8 8 0.0 1
14 {} {0.0991522940603 0.45818852 0.193108649222} Si9 9 0.0 1
14 {} {0.0942895648514 0.228207762812 0.314245303797} Si10 10 0.0 1
8 {} {0.363974935101 0.593372642249 0.518001912025} O1 11 0.0 1
14 {} {0.345500115478 0.657272102304 0.521074446728} Si11 12 0.0 1
8 {} {0.111435128699 0.589537224135 0.212958267859} O2 13 0.0 1
1 {} {0.0116916553137 0.593055837809 0.15262446558} H1 14 0.0 1
8 {} {0.33341851106 0.177636765425 0.541586294713} O3 15 0.0 1
1 {} {0.932662309153 0.174518591237 0.601963604774} H2 16 0.0 1
8 {} {0.0832268780459 0.176554307749 0.216019605218} O4 17 0.0 1
1 {} {0.182241157211 0.173095169323 0.155850659236} H3 18 0.0 1
14 {} {0.847739308194 0.30730939218 0.564255868974} Si12 19 0.0 1
14 {} {0.849066643833 0.383025673377 0.938963413605} Si13 20 0.0 1
14 {} {0.0978369376733 0.307383591042 0.69307931782} Si14 21 0.0 1
14 {} {0.0989360840029 0.385293071596 0.812098475573} Si15 22 0.0 1
14 {} {0.849468837066 0.536834867243 0.948668227792} Si16 23 0.0 1
14 {} {0.0984234393655 0.540565493854 0.822615064628} Si17 24 0.0 1
14 {} {0.849744264347 0.463894185983 0.563045907979} Si18 25 0.0 1
14 {} {0.844208173375 0.228109554102 0.942716736007} Si19 26 0.0 1
14 {} {0.0986471053434 0.464118397609 0.6933235642} Si20 27 0.0 1
14 {} {0.0942227202693 0.228868481448 0.815010005175} Si21 28 0.0 1
8 {} {0.360948086044 0.588580333753 0.0460945053609} O5 29 0.0 1
1 {} {0.261313127866 0.593138699334 0.10603905692} H4 30 0.0 1
8 {} {0.112423057122 0.596465640295 0.74204944435} O6 31 0.0 1
1 {} {0.0160551268815 0.62142919879 0.740170715901} H5 32 0.0 1
8 {} {0.333182473402 0.176435620825 0.0410955152739} O7 33 0.0 1
1 {} {0.932336871348 0.173158734268 0.10138378481} H6 34 0.0 1
8 {} {0.0834186636639 0.17786231078 0.714965989259} O8 35 0.0 1
1 {} {0.182762298011 0.174533299037 0.654873378012} H7 36 0.0 1
14 {} {0.347633595067 0.306613857093 0.0634563590117} Si22 37 0.0 1
14 {} {0.34836056731 0.384892213038 0.444433822241} Si23 38 0.0 1
14 {} {0.597738497302 0.306554684108 0.192981879739} Si24 39 0.0 1
14 {} {0.598440402591 0.382766299976 0.317781470018} Si25 40 0.0 1
14 {} {0.355628049126 0.539045673926 0.433091843679} Si26 41 0.0 1
14 {} {0.605174816461 0.536917413368 0.307353357876} Si27 42 0.0 1
14 {} {0.348725005591 0.457871958811 0.065558614495} Si28 43 0.0 1
14 {} {0.344416380455 0.228768055556 0.44190662593} Si29 44 0.0 1
14 {} {0.599612400463 0.457935681761 0.192431736495} Si30 45 0.0 1
14 {} {0.594353193463 0.228097960426 0.314042454412} Si31 46 0.0 1
8 {} {0.842760206461 0.595760733252 0.517396035427} O9 47 0.0 1
1 {} {0.939860103397 0.620848752095 0.518312600398} H8 48 0.0 1
8 {} {0.61358422301 0.588812104312 0.210517263251} O10 49 0.0 1
1 {} {0.512440661282 0.592828968721 0.151413929874} H9 50 0.0 1
8 {} {0.833370316033 0.177782842555 0.541783532355} O11 51 0.0 1
1 {} {0.432632831143 0.174365561311 0.601806211064} H10 52 0.0 1
8 {} {0.583398593306 0.176409543823 0.21591018266} O12 53 0.0 1
1 {} {0.682330512798 0.173004090236 0.15564910732} H11 54 0.0 1
14 {} {0.347916240785 0.307214411277 0.564256040143} Si32 55 0.0 1
14 {} {0.348460498892 0.383018964596 0.939223251393} Si33 56 0.0 1
14 {} {0.597840249325 0.307398566648 0.693273968414} Si34 57 0.0 1
14 {} {0.598743068185 0.385223375983 0.812627360017} Si35 58 0.0 1
14 {} {0.347165163904 0.53653793506 0.949950725574} Si36 59 0.0 1
14 {} {0.596605931217 0.538914427372 0.824586207456} Si37 60 0.0 1
14 {} {0.349081327296 0.463466658567 0.563827267623} Si38 61 0.0 1
14 {} {0.344065609323 0.228060895618 0.942803809738} Si39 62 0.0 1
14 {} {0.599591045855 0.463651517579 0.692720166578} Si40 63 0.0 1
14 {} {0.594125868792 0.228861434305 0.815142464644} Si41 64 0.0 1
8 {} {0.86194829454 0.589161714878 0.044409668879} O13 65 0.0 1
1 {} {0.761964793812 0.593199014309 0.104717549892} H12 66 0.0 1
8 {} {0.59153188398 0.594020173892 0.74272230592} O14 67 0.0 1
14 {} {0.604320520527 0.658024203205 0.740996629044} Si42 68 0.0 1
8 {} {0.833425758632 0.176507084886 0.0410719147372} O15 69 0.0 1
1 {} {0.432216427521 0.173014572597 0.101270363361} H13 70 0.0 1
8 {} {0.583349982151 0.177884489973 0.715028078548} O16 71 0.0 1
1 {} {0.68270700106 0.174607904368 0.654914794224} H14 72 0.0 1
7 {} {0.469356717351 0.684087430469 0.63373491264} N 73 0.0 1
1 {} {0.45818890402 0.724854287832 0.640075410479} H16 74 0.0 1
9 {} {0.807851534219 0.672222052223 0.721534980659} F4 75 0.0 1
9 {} {0.391267537023 0.680064217062 0.387684364381} F5 76 0.0 1
9 {} {0.562048414611 0.681124812709 0.874789762045} F3 77 0.0 1
9 {} {0.140353713758 0.670693450713 0.537286360158} F1 78 0.0 1
9 {} {0.423116959526 0.793408865015 0.666569272073} F2 79 0.0 1
9 {} {0.578029215563 0.795461179186 0.565261880433} 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
@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