./iterations/neb0_image07_iter73.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849228137128 0.307650100108 0.0632244976781} Si1 1 0.0 1
14 {} {0.849672304009 0.385251333115 0.444929948859} Si2 2 0.0 1
14 {} {0.0992796583214 0.307477589215 0.193239993967} Si3 3 0.0 1
14 {} {0.0994379288322 0.383620316865 0.318559974806} Si4 4 0.0 1
14 {} {0.857758435994 0.540657084172 0.438373936374} Si5 5 0.0 1
14 {} {0.105673123895 0.538117425653 0.307568129055} Si6 6 0.0 1
14 {} {0.852467599319 0.459074826683 0.0642341212832} Si7 7 0.0 1
14 {} {0.84540064306 0.229639707045 0.442197237415} Si8 8 0.0 1
14 {} {0.100617344431 0.458774701085 0.193877336385} Si9 9 0.0 1
14 {} {0.0953043292165 0.228961693868 0.314026890603} Si10 10 0.0 1
8 {} {0.367775039566 0.596647334399 0.512544454892} O1 11 0.0 1
14 {} {0.346741971343 0.661925758513 0.516735842254} Si11 12 0.0 1
8 {} {0.109949669361 0.589822552151 0.210895381404} O2 13 0.0 1
1 {} {0.0104914465784 0.593202138128 0.15016729214} H1 14 0.0 1
8 {} {0.334548305362 0.178564604245 0.540979033279} O3 15 0.0 1
1 {} {0.933496075304 0.175083601487 0.601347911038} H2 16 0.0 1
8 {} {0.0843538884761 0.177245862181 0.216125785063} O4 17 0.0 1
1 {} {0.1831732205 0.173717644204 0.155848285977} H3 18 0.0 1
14 {} {0.849500945222 0.307917071304 0.564975794148} Si12 19 0.0 1
14 {} {0.850589216729 0.38411625125 0.938653106136} Si13 20 0.0 1
14 {} {0.0996949247629 0.309023724441 0.693911409113} Si14 21 0.0 1
14 {} {0.100138274073 0.387413580153 0.811832119112} Si15 22 0.0 1
14 {} {0.851214025249 0.538114262167 0.948600853202} Si16 23 0.0 1
14 {} {0.105755197572 0.54211613257 0.827245848384} Si17 24 0.0 1
14 {} {0.850886849918 0.463777355988 0.563353960431} Si18 25 0.0 1
14 {} {0.84546105339 0.228945777191 0.942673967298} Si19 26 0.0 1
14 {} {0.0998651505782 0.46665854398 0.694263162285} Si20 27 0.0 1
14 {} {0.0956796682429 0.230089673006 0.814822900937} Si21 28 0.0 1
8 {} {0.365453572755 0.588664276541 0.0485531375926} O5 29 0.0 1
1 {} {0.263503252651 0.594171479453 0.105842114718} H4 30 0.0 1
8 {} {0.142204640086 0.599834826674 0.763054364531} O6 31 0.0 1
1 {} {0.0499054406581 0.619821933362 0.721693497773} H5 32 0.0 1
8 {} {0.334335828808 0.177245259043 0.0410400780436} O7 33 0.0 1
1 {} {0.93334947401 0.173793219589 0.101072566656} H6 34 0.0 1
8 {} {0.0845839483606 0.179294263361 0.714370072966} O8 35 0.0 1
1 {} {0.183952878178 0.175682001949 0.654418689226} H7 36 0.0 1
14 {} {0.349103953939 0.307430007305 0.0631245307667} Si22 37 0.0 1
14 {} {0.349431572804 0.386303059689 0.444771211216} Si23 38 0.0 1
14 {} {0.598988280352 0.307802808168 0.193335053624} Si24 39 0.0 1
14 {} {0.599914008762 0.383981711916 0.318610301447} Si25 40 0.0 1
14 {} {0.357943704663 0.541943499511 0.434435430867} Si26 41 0.0 1
14 {} {0.608780316651 0.538396056748 0.307707629272} Si27 42 0.0 1
14 {} {0.352115019243 0.457903580196 0.0682837980981} Si28 43 0.0 1
14 {} {0.34530772254 0.229892914896 0.442008442853} Si29 44 0.0 1
14 {} {0.604211852405 0.458999369698 0.193295700635} Si30 45 0.0 1
14 {} {0.595371020318 0.229206195203 0.314005526222} Si31 46 0.0 1
8 {} {0.863580970789 0.591673339458 0.533224931721} O9 47 0.0 1
1 {} {0.93483064897 0.622979831073 0.514636295739} H8 48 0.0 1
8 {} {0.615111028483 0.590557352178 0.212514860811} O10 49 0.0 1
1 {} {0.513727744167 0.594090605044 0.153120456598} H9 50 0.0 1
8 {} {0.834397472816 0.178258218259 0.541054340065} O11 51 0.0 1
1 {} {0.433811048241 0.174928304807 0.60093992703} H10 52 0.0 1
8 {} {0.584586524189 0.177522002228 0.215973802447} O12 53 0.0 1
1 {} {0.683419269037 0.174008785897 0.155695586751} H11 54 0.0 1
14 {} {0.348982600435 0.308462830609 0.564173788634} Si32 55 0.0 1
14 {} {0.349505597948 0.383991049803 0.939294547595} Si33 56 0.0 1
14 {} {0.598834384667 0.308267021783 0.693411440851} Si34 57 0.0 1
14 {} {0.599775316492 0.386149680327 0.81274485803} Si35 58 0.0 1
14 {} {0.352753121815 0.536242830748 0.953745612072} Si36 59 0.0 1
14 {} {0.598957435227 0.539959343279 0.824138551123} Si37 60 0.0 1
14 {} {0.349313161456 0.465366614458 0.563237822633} Si38 61 0.0 1
14 {} {0.345514188364 0.228810863243 0.942768187746} Si39 62 0.0 1
14 {} {0.599868609905 0.464527377086 0.692548255171} Si40 63 0.0 1
14 {} {0.595339100225 0.229554611131 0.814681863716} Si41 64 0.0 1
8 {} {0.860352173991 0.590201258847 0.0447994765085} O13 65 0.0 1
1 {} {0.760747316587 0.594447583965 0.105145353554} H12 66 0.0 1
8 {} {0.59692151329 0.595623153309 0.745609720857} O14 67 0.0 1
14 {} {0.594087032851 0.660061088798 0.744129190347} Si42 68 0.0 1
8 {} {0.834533919582 0.177306217347 0.0407952615162} O15 69 0.0 1
1 {} {0.433264385292 0.17384810387 0.101269321541} H13 70 0.0 1
8 {} {0.584645550807 0.178611836443 0.714635155773} O16 71 0.0 1
1 {} {0.683853677438 0.175230073281 0.65445741411} H14 72 0.0 1
7 {} {0.442824868264 0.687870531412 0.64853867049} N 73 0.0 1
1 {} {0.431074897924 0.756222678272 0.661104509522} H16 74 0.0 1
9 {} {0.789198812431 0.678524848756 0.715281144064} F4 75 0.0 1
9 {} {0.304109171075 0.681151418996 0.378379439771} F5 76 0.0 1
9 {} {0.545655781284 0.680537761449 0.878842133699} F3 77 0.0 1
9 {} {0.138908687682 0.66710659981 0.562898572126} F1 78 0.0 1
9 {} {0.428265133801 0.794035813732 0.665924360395} F2 79 0.0 1
9 {} {0.572680628464 0.684331570842 0.489705132181} 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}}}
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@data
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end