iterations/neb0_image06_iter50.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849116177103 0.307631947193 0.0633978810103} Si1 1 0.0 1
14 {} {0.849810582213 0.385183403787 0.443972347289} Si2 2 0.0 1
14 {} {0.0990670955523 0.307451788867 0.192219594767} Si3 3 0.0 1
14 {} {0.0991143231971 0.38356439078 0.318271438649} Si4 4 0.0 1
14 {} {0.856420155017 0.540603925062 0.436879299543} Si5 5 0.0 1
14 {} {0.102758248541 0.537568427525 0.307256768116} Si6 6 0.0 1
14 {} {0.849785473584 0.458922955053 0.0659514768448} Si7 7 0.0 1
14 {} {0.845334207846 0.229713848667 0.44198877774} Si8 8 0.0 1
14 {} {0.0997763338784 0.458642110829 0.19193196503} Si9 9 0.0 1
14 {} {0.0951723960425 0.228972064256 0.31406095773} Si10 10 0.0 1
8 {} {0.35531024871 0.59296269422 0.5188845115} O1 11 0.0 1
14 {} {0.318403673684 0.655565642714 0.520698280184} Si11 12 0.0 1
8 {} {0.111339803651 0.590135575898 0.21152370319} O2 13 0.0 1
1 {} {0.0122300155099 0.593209726426 0.150326244765} H1 14 0.0 1
8 {} {0.334598895513 0.178067758211 0.540623764317} O3 15 0.0 1
1 {} {0.933404198139 0.175237483446 0.601319097747} H2 16 0.0 1
8 {} {0.0842409353994 0.177139229358 0.216125529816} O4 17 0.0 1
1 {} {0.183086910593 0.173830764355 0.155807195891} H3 18 0.0 1
14 {} {0.849409126745 0.307991449651 0.565444582375} Si12 19 0.0 1
14 {} {0.849516638641 0.384184021068 0.93837469906} Si13 20 0.0 1
14 {} {0.0993526530366 0.308975525699 0.6935539417} Si14 21 0.0 1
14 {} {0.100097084081 0.387415406382 0.813370270083} Si15 22 0.0 1
14 {} {0.850372698584 0.537733509027 0.948120683071} Si16 23 0.0 1
14 {} {0.1037520764 0.542269185682 0.825856730883} Si17 24 0.0 1
14 {} {0.850986128617 0.463821784421 0.563344548815} Si18 25 0.0 1
14 {} {0.845330148754 0.228960579153 0.94242398778} Si19 26 0.0 1
14 {} {0.0998233492875 0.466475493565 0.691843197971} Si20 27 0.0 1
14 {} {0.0955279722784 0.229988144351 0.815151199014} Si21 28 0.0 1
8 {} {0.364393031507 0.589184730396 0.0464361583256} O5 29 0.0 1
1 {} {0.263837828341 0.593657532593 0.105498597671} H4 30 0.0 1
8 {} {0.141175387438 0.602431152058 0.768417621364} O6 31 0.0 1
1 {} {0.052194641526 0.620505524626 0.720123719133} H5 32 0.0 1
8 {} {0.334379727161 0.177278869653 0.0409371170055} O7 33 0.0 1
1 {} {0.933320700882 0.173954996261 0.101114052111} H6 34 0.0 1
8 {} {0.0845929174825 0.179182935416 0.71436316394} O8 35 0.0 1
1 {} {0.183925530675 0.17573240038 0.654328113051} H7 36 0.0 1
14 {} {0.349114664384 0.30764343626 0.0634477616288} Si22 37 0.0 1
14 {} {0.349100140852 0.38557264222 0.443559487033} Si23 38 0.0 1
14 {} {0.59909043492 0.307735421294 0.192245450976} Si24 39 0.0 1
14 {} {0.599899393286 0.383818781461 0.318784083611} Si25 40 0.0 1
14 {} {0.354631368268 0.538042575359 0.430085262115} Si26 41 0.0 1
14 {} {0.607895324591 0.538962164497 0.309147965327} Si27 42 0.0 1
14 {} {0.351621872947 0.458484469574 0.068599694656} Si28 43 0.0 1
14 {} {0.345224334942 0.229585417528 0.441792719434} Si29 44 0.0 1
14 {} {0.601870389396 0.459504391932 0.194101883791} Si30 45 0.0 1
14 {} {0.595338128238 0.229281695293 0.314151428202} Si31 46 0.0 1
8 {} {0.857777142432 0.59248227078 0.533151501394} O9 47 0.0 1
1 {} {0.940420987663 0.621137044213 0.519983500168} H8 48 0.0 1
8 {} {0.613732729906 0.591336255035 0.213129664945} O10 49 0.0 1
1 {} {0.513679711211 0.593758166699 0.152328900411} H9 50 0.0 1
8 {} {0.834342317683 0.178260391218 0.540952828752} O11 51 0.0 1
1 {} {0.433581017193 0.174843922494 0.600963896254} H10 52 0.0 1
8 {} {0.584603079361 0.177526331783 0.216025987728} O12 53 0.0 1
1 {} {0.683427820054 0.174177612617 0.155709582036} H11 54 0.0 1
14 {} {0.348885260337 0.308081278804 0.565010425688} Si32 55 0.0 1
14 {} {0.350066972183 0.384337130742 0.939153468165} Si33 56 0.0 1
14 {} {0.599008404501 0.308373933508 0.692942896476} Si34 57 0.0 1
14 {} {0.599454572743 0.386295396854 0.813162674022} Si35 58 0.0 1
14 {} {0.349855121451 0.53636854285 0.95194388196} Si36 59 0.0 1
14 {} {0.597386207391 0.538928539844 0.825113485314} Si37 60 0.0 1
14 {} {0.349696675696 0.46407925362 0.563988272129} Si38 61 0.0 1
14 {} {0.345501678607 0.228939017284 0.942569060999} Si39 62 0.0 1
14 {} {0.600492333898 0.464427213954 0.690542238067} Si40 63 0.0 1
14 {} {0.595322303904 0.22966354198 0.814919284192} Si41 64 0.0 1
8 {} {0.861040433462 0.590258035368 0.0440956345231} O13 65 0.0 1
1 {} {0.76206865009 0.59402567206 0.105001821421} H12 66 0.0 1
8 {} {0.593667177566 0.595505322247 0.742834574985} O14 67 0.0 1
14 {} {0.602150183193 0.65877300388 0.739167356297} Si42 68 0.0 1
8 {} {0.834499343363 0.177302769982 0.0407832935179} O15 69 0.0 1
1 {} {0.433235916894 0.174025665401 0.10125753631} H13 70 0.0 1
8 {} {0.584486807523 0.178673126246 0.714675722434} O16 71 0.0 1
1 {} {0.683667049983 0.175447765723 0.654444515685} H14 72 0.0 1
7 {} {0.47136147103 0.687276099394 0.618676207648} N 73 0.0 1
1 {} {0.4318304743 0.75382751664 0.656385414719} H16 74 0.0 1
9 {} {0.79620896779 0.679630847558 0.716916693384} F4 75 0.0 1
9 {} {0.312945470303 0.679989923964 0.385863473877} F5 76 0.0 1
9 {} {0.53943898759 0.682621586418 0.867491091396} F3 77 0.0 1
9 {} {0.127008265153 0.669430888546 0.573137004576} F1 78 0.0 1
9 {} {0.430058573319 0.79098400828 0.666166164617} F2 79 0.0 1
9 {} {0.600397242331 0.70086824737 0.519906304199} 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
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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