iterations/neb0_image01_iter29.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 {} {0.847818292529 0.306660110091 0.063411166441} Si1 1 0.0 1
14 {} {0.848048600569 0.385023611722 0.444740697536} Si2 2 0.0 1
14 {} {0.0976790149301 0.30668656926 0.193219191123} Si3 3 0.0 1
14 {} {0.0979740469525 0.382910586068 0.318084612447} Si4 4 0.0 1
14 {} {0.853517414933 0.54066598868 0.434793814418} Si5 5 0.0 1
14 {} {0.10338973502 0.537127524525 0.308815301577} Si6 6 0.0 1
14 {} {0.849209709534 0.457945083602 0.0650130072248} Si7 7 0.0 1
14 {} {0.844228478067 0.228851548426 0.441956645417} Si8 8 0.0 1
14 {} {0.0991187594818 0.458143576953 0.193093690485} Si9 9 0.0 1
14 {} {0.0942574178568 0.228206086325 0.314257040798} Si10 10 0.0 1
8 {} {0.364210278212 0.59348537501 0.517895200595} O1 11 0.0 1
14 {} {0.345648591448 0.657272771574 0.521305822488} Si11 12 0.0 1
8 {} {0.111483842228 0.58952653148 0.21292221783} O2 13 0.0 1
1 {} {0.0117072998715 0.59307698485 0.152574871512} H1 14 0.0 1
8 {} {0.333365440267 0.177629783558 0.541593946726} O3 15 0.0 1
1 {} {0.932620177278 0.174520013233 0.601991606007} H2 16 0.0 1
8 {} {0.0831832778469 0.176553982317 0.2160294793} O4 17 0.0 1
1 {} {0.182205801398 0.173089045946 0.155863057093} H3 18 0.0 1
14 {} {0.847706820537 0.307307924443 0.564224917643} Si12 19 0.0 1
14 {} {0.849066093643 0.383022290551 0.938977581956} Si13 20 0.0 1
14 {} {0.0977889454356 0.307375059964 0.693121425925} Si14 21 0.0 1
14 {} {0.0989176526772 0.385268218485 0.812031755574} Si15 22 0.0 1
14 {} {0.849196525304 0.536720594568 0.948855379222} Si16 23 0.0 1
14 {} {0.0981584506105 0.540662424915 0.822530533518} Si17 24 0.0 1
14 {} {0.849724168032 0.463874910836 0.562902681134} Si18 25 0.0 1
14 {} {0.844172248516 0.228102795435 0.942730286521} Si19 26 0.0 1
14 {} {0.0986297710177 0.46403036419 0.693287795194} Si20 27 0.0 1
14 {} {0.0941805250586 0.228870608976 0.815011244062} Si21 28 0.0 1
8 {} {0.360870136038 0.588580642283 0.0460714766008} O5 29 0.0 1
1 {} {0.261235201703 0.593133669925 0.106050232499} H4 30 0.0 1
8 {} {0.11245393664 0.596210143301 0.742318011844} O6 31 0.0 1
1 {} {0.016359363612 0.621648257309 0.739684225642} H5 32 0.0 1
8 {} {0.333143113981 0.176432014369 0.0411036975628} O7 33 0.0 1
1 {} {0.932295722152 0.173151743328 0.101416753976} H6 34 0.0 1
8 {} {0.0833812719134 0.177863269289 0.714982004762} O8 35 0.0 1
1 {} {0.1827118944 0.17453168459 0.654882931834} H7 36 0.0 1
14 {} {0.34760452281 0.30661222614 0.0634241654461} Si22 37 0.0 1
14 {} {0.348390578239 0.384823340001 0.444399640485} Si23 38 0.0 1
14 {} {0.597716721487 0.306551128646 0.193002777984} Si24 39 0.0 1
14 {} {0.598468629604 0.382754280181 0.317754409136} Si25 40 0.0 1
14 {} {0.355600790364 0.539255664834 0.433450765259} Si26 41 0.0 1
14 {} {0.605180896555 0.536896774072 0.307334691958} Si27 42 0.0 1
14 {} {0.348740425043 0.457852330954 0.0655368172618} Si28 43 0.0 1
14 {} {0.3443864527 0.228756945859 0.441912892749} Si29 44 0.0 1
14 {} {0.599543115818 0.457904550802 0.192498445093} Si30 45 0.0 1
14 {} {0.594321052376 0.228081336452 0.31402438982} Si31 46 0.0 1
8 {} {0.842602125937 0.59578869242 0.517247523118} O9 47 0.0 1
1 {} {0.93989158757 0.620837581783 0.518539966206} H8 48 0.0 1
8 {} {0.613631480791 0.588768230835 0.210389309298} O10 49 0.0 1
1 {} {0.512447229939 0.592820690237 0.151276236475} H9 50 0.0 1
8 {} {0.833337261337 0.177784159572 0.541801238365} O11 51 0.0 1
1 {} {0.432562237023 0.174358625616 0.601828870019} H10 52 0.0 1
8 {} {0.583371319732 0.176395417363 0.215895046191} O12 53 0.0 1
1 {} {0.682293169756 0.172986577463 0.155617247478} H11 54 0.0 1
14 {} {0.347844981666 0.307188688888 0.564246739319} Si32 55 0.0 1
14 {} {0.348442536947 0.383013771254 0.93922679633} Si33 56 0.0 1
14 {} {0.59781261409 0.307386532902 0.693283396403} Si34 57 0.0 1
14 {} {0.598751936106 0.385206530015 0.81258947588} Si35 58 0.0 1
14 {} {0.347297927585 0.536512208453 0.949890874812} Si36 59 0.0 1
14 {} {0.596653965163 0.539053241618 0.824365002043} Si37 60 0.0 1
14 {} {0.349136279236 0.463370081386 0.563736612708} Si38 61 0.0 1
14 {} {0.344024497039 0.228058131176 0.942813306489} Si39 62 0.0 1
14 {} {0.599629694148 0.463653415248 0.692788866772} Si40 63 0.0 1
14 {} {0.594089713252 0.228860677737 0.815146603325} Si41 64 0.0 1
8 {} {0.862049555752 0.58912918287 0.0444332203662} O13 65 0.0 1
1 {} {0.762038064552 0.593141025283 0.104664726484} H12 66 0.0 1
8 {} {0.59129255523 0.594122882732 0.742680867969} O14 67 0.0 1
14 {} {0.604130084966 0.658127417671 0.740879727279} Si42 68 0.0 1
8 {} {0.833393681981 0.176499317259 0.0410871983882} O15 69 0.0 1
1 {} {0.432186815872 0.173003647759 0.101275288253} H13 70 0.0 1
8 {} {0.583305467546 0.177887473376 0.715034699927} O16 71 0.0 1
1 {} {0.682653723422 0.174610704626 0.65491119085} H14 72 0.0 1
7 {} {0.470151039812 0.684390866349 0.63323684269} N 73 0.0 1
1 {} {0.458301646333 0.724913760646 0.64011318193} H16 74 0.0 1
9 {} {0.808410625569 0.672225746316 0.721350534709} F4 75 0.0 1
9 {} {0.391689562985 0.680017340102 0.387176830019} F5 76 0.0 1
9 {} {0.561839859552 0.681116684018 0.875031173709} F3 77 0.0 1
9 {} {0.140768338866 0.670697197425 0.537702469038} F1 78 0.0 1
9 {} {0.422382695339 0.79334293531 0.667135994276} F2 79 0.0 1
9 {} {0.578017185094 0.795514505017 0.565770962267} 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
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@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
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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