iterations/neb0_image05_iter43.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848694111002 0.307425393099 0.0638702651916} Si1 1 0.0 1
14 {} {0.849629862181 0.385143419209 0.443881282049} Si2 2 0.0 1
14 {} {0.0986501635177 0.307342645822 0.192194241861} Si3 3 0.0 1
14 {} {0.098828965946 0.383498619512 0.318312487525} Si4 4 0.0 1
14 {} {0.854859710573 0.540284646043 0.436815273629} Si5 5 0.0 1
14 {} {0.102615352337 0.537451812185 0.307675381328} Si6 6 0.0 1
14 {} {0.850459259234 0.459138547169 0.0644048758039} Si7 7 0.0 1
14 {} {0.845137514267 0.22952262152 0.442005034231} Si8 8 0.0 1
14 {} {0.0995610085651 0.458634264867 0.191660346404} Si9 9 0.0 1
14 {} {0.0949922447084 0.22876300353 0.314073642567} Si10 10 0.0 1
8 {} {0.351372114204 0.591742200652 0.522382636867} O1 11 0.0 1
14 {} {0.3282624363 0.65409166312 0.514047768181} Si11 12 0.0 1
8 {} {0.110913036151 0.590357639384 0.213117775532} O2 13 0.0 1
1 {} {0.0122892813653 0.592875274611 0.151363405116} H1 14 0.0 1
8 {} {0.334410491956 0.177929097755 0.540707032508} O3 15 0.0 1
1 {} {0.933248478289 0.175142003828 0.601545566403} H2 16 0.0 1
8 {} {0.0841014733083 0.176891238231 0.216275507507} O4 17 0.0 1
1 {} {0.182850504395 0.173720924955 0.155770817511} H3 18 0.0 1
14 {} {0.849078463604 0.307915546354 0.565462854836} Si12 19 0.0 1
14 {} {0.849245602877 0.383820573251 0.938160893376} Si13 20 0.0 1
14 {} {0.0991389803661 0.308642699558 0.693014433736} Si14 21 0.0 1
14 {} {0.0997266266445 0.387071518071 0.813385604391} Si15 22 0.0 1
14 {} {0.849359908821 0.538563072455 0.946492090214} Si16 23 0.0 1
14 {} {0.106370962363 0.542470741406 0.824075046672} Si17 24 0.0 1
14 {} {0.850603257006 0.46370599998 0.564629104897} Si18 25 0.0 1
14 {} {0.844997785628 0.228741050389 0.942557411886} Si19 26 0.0 1
14 {} {0.0988760360159 0.466091838565 0.692542099825} Si20 27 0.0 1
14 {} {0.0952116951384 0.229597608513 0.815195686002} Si21 28 0.0 1
8 {} {0.363179461734 0.589131591891 0.0459014299074} O5 29 0.0 1
1 {} {0.263688558208 0.593435593477 0.105591181365} H4 30 0.0 1
8 {} {0.139541939135 0.601148148847 0.756872346692} O6 31 0.0 1
1 {} {0.0338320504979 0.618167470347 0.733837409302} H5 32 0.0 1
8 {} {0.334236330715 0.176983520355 0.0408038696367} O7 33 0.0 1
1 {} {0.933029521173 0.173826128314 0.101199710131} H6 34 0.0 1
8 {} {0.084481000566 0.17865328723 0.714758111877} O8 35 0.0 1
1 {} {0.183637617887 0.175459152897 0.654405719972} H7 36 0.0 1
14 {} {0.348784854882 0.307482456986 0.0638937151016} Si22 37 0.0 1
14 {} {0.34845567096 0.385644096917 0.443642982779} Si23 38 0.0 1
14 {} {0.598688339373 0.3073986587 0.192196062605} Si24 39 0.0 1
14 {} {0.599423052322 0.383606076412 0.318781822181} Si25 40 0.0 1
14 {} {0.354294007697 0.535934745693 0.428905348169} Si26 41 0.0 1
14 {} {0.607407490212 0.538034482359 0.30806667677} Si27 42 0.0 1
14 {} {0.35050321988 0.458253911574 0.0677721989029} Si28 43 0.0 1
14 {} {0.345044339621 0.229429101145 0.441818096499} Si29 44 0.0 1
14 {} {0.601330379048 0.459023662754 0.192379718044} Si30 45 0.0 1
14 {} {0.595087214756 0.228966632238 0.314258087604} Si31 46 0.0 1
8 {} {0.851439233965 0.593754431551 0.528739425459} O9 47 0.0 1
1 {} {0.938209348328 0.620295135335 0.516374629198} H8 48 0.0 1
8 {} {0.612949328408 0.59106994103 0.213655074851} O10 49 0.0 1
1 {} {0.513201324259 0.593065584633 0.152765789351} H9 50 0.0 1
8 {} {0.8342332691 0.178096288258 0.541040204812} O11 51 0.0 1
1 {} {0.433385987803 0.174848891205 0.601191563262} H10 52 0.0 1
8 {} {0.584391118701 0.177176244266 0.216258799685} O12 53 0.0 1
1 {} {0.68309919913 0.173983533933 0.155742961672} H11 54 0.0 1
14 {} {0.348754043212 0.308065777203 0.564917398778} Si32 55 0.0 1
14 {} {0.349610369262 0.383976327259 0.93878724504} Si33 56 0.0 1
14 {} {0.598733927288 0.308306114695 0.692625932314} Si34 57 0.0 1
14 {} {0.599106118627 0.38617802825 0.813438913852} Si35 58 0.0 1
14 {} {0.349583144453 0.536382247878 0.95210114168} Si36 59 0.0 1
14 {} {0.595219976726 0.539231482952 0.824739170234} Si37 60 0.0 1
14 {} {0.348551479968 0.46369687971 0.56546279753} Si38 61 0.0 1
14 {} {0.345213414043 0.228717909524 0.94265416015} Si39 62 0.0 1
14 {} {0.599661998532 0.464467251859 0.690338768712} Si40 63 0.0 1
14 {} {0.595032625463 0.229478696353 0.814934505502} Si41 64 0.0 1
8 {} {0.860302426454 0.590517841714 0.0441719935607} O13 65 0.0 1
1 {} {0.76166233483 0.593793167721 0.10533112824} H12 66 0.0 1
8 {} {0.588294380281 0.596167084647 0.739413786958} O14 67 0.0 1
14 {} {0.609060573121 0.658729607237 0.733775947966} Si42 68 0.0 1
8 {} {0.834298311386 0.177009621126 0.0406852603099} O15 69 0.0 1
1 {} {0.432958507368 0.173857146692 0.101318706097} H13 70 0.0 1
8 {} {0.584324562911 0.178390110056 0.714961935874} O16 71 0.0 1
1 {} {0.68342197008 0.175304379317 0.654543590279} H14 72 0.0 1
7 {} {0.482022529089 0.684612104125 0.615873845242} N 73 0.0 1
1 {} {0.417998604224 0.757921344776 0.666822950583} H16 74 0.0 1
9 {} {0.806783609025 0.679134817841 0.71612274176} F4 75 0.0 1
9 {} {0.341691913421 0.680821064107 0.381724905963} F5 76 0.0 1
9 {} {0.541335749466 0.684844702809 0.857347878457} F3 77 0.0 1
9 {} {0.13651228349 0.672145018868 0.561498086563} F1 78 0.0 1
9 {} {0.411331877765 0.791877164714 0.684666889656} F2 79 0.0 1
9 {} {0.615536650692 0.711363986061 0.539520151968} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end