./iterations/neb0_image09_iter2.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849606559516 0.30811454922 0.0622030863454} Si1 1 0.0 1
14 {} {0.850346763271 0.385400365807 0.44419014734} Si2 2 0.0 1
14 {} {0.0995402605531 0.307775699948 0.19230454733} Si3 3 0.0 1
14 {} {0.0998333689254 0.383664765271 0.317594230356} Si4 4 0.0 1
14 {} {0.860672383045 0.543343722151 0.440310593591} Si5 5 0.0 1
14 {} {0.102975879177 0.537776208226 0.304154400287} Si6 6 0.0 1
14 {} {0.846631909566 0.459290812115 0.0668107137735} Si7 7 0.0 1
14 {} {0.846010201276 0.230186701031 0.44227636015} Si8 8 0.0 1
14 {} {0.0992547103017 0.458692730041 0.191821958876} Si9 9 0.0 1
14 {} {0.0957305503542 0.229383487231 0.313583091573} Si10 10 0.0 1
8 {} {0.315871493747 0.588632795824 0.531744543085} O1 11 0.0 1
14 {} {0.348362921672 0.654913974576 0.518439713447} Si11 12 0.0 1
8 {} {0.113192178922 0.589680837144 0.208183754955} O2 13 0.0 1
1 {} {0.0131948458964 0.594488997475 0.148431086693} H1 14 0.0 1
8 {} {0.334883632919 0.178124001954 0.540168458663} O3 15 0.0 1
1 {} {0.933737746118 0.175413796958 0.600883825469} H2 16 0.0 1
8 {} {0.0846047783822 0.177612081353 0.215951153186} O4 17 0.0 1
1 {} {0.183559574977 0.174064313344 0.15581031328} H3 18 0.0 1
14 {} {0.850411046449 0.308419373382 0.565135435046} Si12 19 0.0 1
14 {} {0.849501154359 0.384906940089 0.938904412994} Si13 20 0.0 1
14 {} {0.0999305329071 0.309838805739 0.695007864322} Si14 21 0.0 1
14 {} {0.100852499066 0.388584703696 0.813237859099} Si15 22 0.0 1
14 {} {0.853065848951 0.537803515767 0.950908106083} Si16 23 0.0 1
14 {} {0.10464646857 0.543402269978 0.820065436204} Si17 24 0.0 1
14 {} {0.851694999211 0.464527321354 0.559990580836} Si18 25 0.0 1
14 {} {0.845979470427 0.229420094421 0.942476666808} Si19 26 0.0 1
14 {} {0.101558596438 0.466734573403 0.690210869597} Si20 27 0.0 1
14 {} {0.0962031787574 0.23068360123 0.814909936467} Si21 28 0.0 1
8 {} {0.363680170379 0.589704618813 0.0467433790386} O5 29 0.0 1
1 {} {0.263518888855 0.594260032621 0.10715324155} H4 30 0.0 1
8 {} {0.109443492772 0.604043689511 0.778782669258} O6 31 0.0 1
1 {} {0.109411740988 0.626677660773 0.70886180339} H5 32 0.0 1
8 {} {0.334960772669 0.177970339304 0.0410334624375} O7 33 0.0 1
1 {} {0.933885668905 0.174282639127 0.100986160778} H6 34 0.0 1
8 {} {0.085151938843 0.180171631357 0.71381040948} O8 35 0.0 1
1 {} {0.184623967545 0.176288412501 0.654018444584} H7 36 0.0 1
14 {} {0.349741379675 0.308158311626 0.0623809096049} Si22 37 0.0 1
14 {} {0.350458462072 0.384627940726 0.443389854188} Si23 38 0.0 1
14 {} {0.599780185053 0.308399690622 0.192381201561} Si24 39 0.0 1
14 {} {0.600842083107 0.384425800192 0.317797671606} Si25 40 0.0 1
14 {} {0.348834899908 0.540105405899 0.436596521153} Si26 41 0.0 1
14 {} {0.606121424006 0.54381658262 0.31439914384} Si27 42 0.0 1
14 {} {0.354827941449 0.459013172802 0.069280127101} Si28 43 0.0 1
14 {} {0.345512569568 0.22976477062 0.442157948122} Si29 44 0.0 1
14 {} {0.602410608507 0.462182939079 0.201115330194} Si30 45 0.0 1
14 {} {0.595794795918 0.229975983376 0.31387630541} Si31 46 0.0 1
8 {} {0.875397720929 0.590923663633 0.541108847626} O9 47 0.0 1
1 {} {0.954509454959 0.621521933938 0.537450274276} H8 48 0.0 1
8 {} {0.618448833487 0.591233417064 0.207537474288} O10 49 0.0 1
1 {} {0.515625420443 0.59593793679 0.150290720002} H9 50 0.0 1
8 {} {0.834595896782 0.178691595319 0.540684465739} O11 51 0.0 1
1 {} {0.433796990503 0.174781837542 0.600487948298} H10 52 0.0 1
8 {} {0.585080197891 0.178306682157 0.215912788151} O12 53 0.0 1
1 {} {0.684073901132 0.174653087718 0.155823363354} H11 54 0.0 1
14 {} {0.349081311374 0.307890859089 0.564848814706} Si32 55 0.0 1
14 {} {0.351768287865 0.385066868758 0.939588891159} Si33 56 0.0 1
14 {} {0.59958175351 0.308875060013 0.693533475475} Si34 57 0.0 1
14 {} {0.600515288034 0.387029049106 0.8118040748} Si35 58 0.0 1
14 {} {0.354746236667 0.537263593406 0.953874822458} Si36 59 0.0 1
14 {} {0.601021516341 0.541847941767 0.818126223513} Si37 60 0.0 1
14 {} {0.351466813998 0.463077728231 0.560342792083} Si38 61 0.0 1
14 {} {0.3461886396 0.229466192055 0.942678824552} Si39 62 0.0 1
14 {} {0.601606913246 0.465156182785 0.690248515917} Si40 63 0.0 1
14 {} {0.596014802115 0.230174313719 0.814594349585} Si41 64 0.0 1
8 {} {0.862036289157 0.590354581724 0.0435525156814} O13 65 0.0 1
1 {} {0.763253282575 0.594376932343 0.105816708026} H12 66 0.0 1
8 {} {0.595745298384 0.597238856941 0.742863349836} O14 67 0.0 1
14 {} {0.591539930538 0.662985811769 0.740733412596} Si42 68 0.0 1
8 {} {0.834926575112 0.17793230346 0.0408525194785} O15 69 0.0 1
1 {} {0.433964135188 0.174446748577 0.101163573614} H13 70 0.0 1
8 {} {0.584806642472 0.179392751352 0.714264186599} O16 71 0.0 1
1 {} {0.684101097088 0.17585465655 0.654215048847} H14 72 0.0 1
7 {} {0.455426764739 0.687402199217 0.634013946602} N 73 0.0 1
1 {} {0.441550017636 0.751193682284 0.646128616254} H16 74 0.0 1
9 {} {0.789472860148 0.681002286617 0.72208558456} F4 75 0.0 1
9 {} {0.276080574035 0.682472155458 0.39782348908} F5 76 0.0 1
9 {} {0.539650510036 0.680163071073 0.877823009691} F3 77 0.0 1
9 {} {0.141151366609 0.662765591992 0.587645730946} F1 78 0.0 1
9 {} {0.43688222609 0.791949012286 0.662749625803} F2 79 0.0 1
9 {} {0.541080587473 0.658255065138 0.453109617437} F6 80 0.0 1
@end
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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}}}
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@data
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Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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