./iterations/neb0_image02_iter73.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.84835035166 0.307068806367 0.0633104056794} Si1 1 0.0 1
14 {} {0.848357410783 0.385180793962 0.444840545948} Si2 2 0.0 1
14 {} {0.0982179798907 0.306959964833 0.193150206962} Si3 3 0.0 1
14 {} {0.0980671553883 0.383111713096 0.318188235043} Si4 4 0.0 1
14 {} {0.854664786766 0.54076749418 0.435749157192} Si5 5 0.0 1
14 {} {0.103041682495 0.537159428375 0.3080465491} Si6 6 0.0 1
14 {} {0.85058402024 0.458421962899 0.0647553960141} Si7 7 0.0 1
14 {} {0.844878191218 0.229170319587 0.44209381836} Si8 8 0.0 1
14 {} {0.0994413298289 0.458177124964 0.193115256771} Si9 9 0.0 1
14 {} {0.0947939425142 0.228468202258 0.314168439769} Si10 10 0.0 1
8 {} {0.356432822298 0.592367299027 0.519875705439} O1 11 0.0 1
14 {} {0.335771929032 0.656162748123 0.525495338165} Si11 12 0.0 1
8 {} {0.111053049198 0.589635971302 0.212479760673} O2 13 0.0 1
1 {} {0.0113843612853 0.593368110357 0.152070880921} H1 14 0.0 1
8 {} {0.334028941111 0.177832378416 0.541357259697} O3 15 0.0 1
1 {} {0.933194238562 0.174701597619 0.601734835591} H2 16 0.0 1
8 {} {0.0838299838827 0.176773884532 0.216049893372} O4 17 0.0 1
1 {} {0.18278079123 0.173310797616 0.15583589891} H3 18 0.0 1
14 {} {0.848695251505 0.30761061141 0.564521892935} Si12 19 0.0 1
14 {} {0.849423427783 0.383508099412 0.938953331597} Si13 20 0.0 1
14 {} {0.098752130628 0.307954003573 0.693446084822} Si14 21 0.0 1
14 {} {0.0992706762915 0.385965229064 0.812215880858} Si15 22 0.0 1
14 {} {0.851277868621 0.537241446775 0.949255989224} Si16 23 0.0 1
14 {} {0.101048696354 0.541129230529 0.824020462309} Si17 24 0.0 1
14 {} {0.849953961915 0.463923508107 0.562982055964} Si18 25 0.0 1
14 {} {0.844931380225 0.228445193123 0.942627301891} Si19 26 0.0 1
14 {} {0.0987641821412 0.464796777445 0.693401200104} Si20 27 0.0 1
14 {} {0.095012013754 0.229263251975 0.81492019299} Si21 28 0.0 1
8 {} {0.362198370926 0.588723710801 0.0468950719432} O5 29 0.0 1
1 {} {0.261983565912 0.593524112838 0.106272581707} H4 30 0.0 1
8 {} {0.119121220795 0.597930156394 0.749179626442} O6 31 0.0 1
1 {} {0.0198311028688 0.621775747956 0.739036187336} H5 32 0.0 1
8 {} {0.333927150012 0.176728616114 0.04105242958} O7 33 0.0 1
1 {} {0.932888481835 0.17339288556 0.101235429169} H6 34 0.0 1
8 {} {0.0840921463995 0.178302600288 0.71475538284} O8 35 0.0 1
1 {} {0.1834431967 0.174870466051 0.65468600834} H7 36 0.0 1
14 {} {0.348230927163 0.306929663345 0.063325677474} Si22 37 0.0 1
14 {} {0.348653031541 0.384934288591 0.444185068411} Si23 38 0.0 1
14 {} {0.598285893809 0.307030268546 0.193089804341} Si24 39 0.0 1
14 {} {0.598994088312 0.383308032681 0.317732671599} Si25 40 0.0 1
14 {} {0.354428386478 0.538758268783 0.432865805479} Si26 41 0.0 1
14 {} {0.605918791927 0.537580139273 0.30820854815} Si27 42 0.0 1
14 {} {0.349862292889 0.457895701428 0.0667262161091} Si28 43 0.0 1
14 {} {0.344914011926 0.229071790034 0.44198787317} Si29 44 0.0 1
14 {} {0.601367043617 0.458539597145 0.192775643402} Si30 45 0.0 1
14 {} {0.594897035095 0.228514414823 0.314122370434} Si31 46 0.0 1
8 {} {0.84799598246 0.594536734707 0.522611485052} O9 47 0.0 1
1 {} {0.940138399379 0.621456125043 0.517986654968} H8 48 0.0 1
8 {} {0.61399725261 0.589609959665 0.211743911229} O10 49 0.0 1
1 {} {0.512872022205 0.593486517519 0.15254792701} H9 50 0.0 1
8 {} {0.833927753404 0.177962757617 0.541552455953} O11 51 0.0 1
1 {} {0.433272717473 0.174528263577 0.601522038795} H10 52 0.0 1
8 {} {0.584004473649 0.176800023791 0.216037776514} O12 53 0.0 1
1 {} {0.682907383989 0.173385108168 0.155771505205} H11 54 0.0 1
14 {} {0.348549020742 0.307461826714 0.564326805562} Si32 55 0.0 1
14 {} {0.348868509291 0.383419836844 0.939365987206} Si33 56 0.0 1
14 {} {0.5985486479 0.307621003456 0.693286528299} Si34 57 0.0 1
14 {} {0.599106914236 0.385358311187 0.812670368266} Si35 58 0.0 1
14 {} {0.34944004066 0.536403557177 0.951488205657} Si36 59 0.0 1
14 {} {0.598327759715 0.53847440211 0.825436643851} Si37 60 0.0 1
14 {} {0.348858377928 0.463295098309 0.563608251497} Si38 61 0.0 1
14 {} {0.344870746279 0.22834874624 0.942751073641} Si39 62 0.0 1
14 {} {0.599672824501 0.46357138091 0.692502987373} Si40 63 0.0 1
14 {} {0.594831475108 0.229095909317 0.814950321264} Si41 64 0.0 1
8 {} {0.86160913461 0.589804620111 0.0444018859008} O13 65 0.0 1
1 {} {0.761627630902 0.593833864687 0.104630410713} H12 66 0.0 1
8 {} {0.592725598132 0.593512943546 0.744256656152} O14 67 0.0 1
14 {} {0.599339046092 0.657606213738 0.743529268326} Si42 68 0.0 1
8 {} {0.833997692028 0.176829375292 0.040951353431} O15 69 0.0 1
1 {} {0.432873790595 0.173347322455 0.101308927086} H13 70 0.0 1
8 {} {0.583978839264 0.178111978328 0.714877832127} O16 71 0.0 1
1 {} {0.683318556258 0.174821083705 0.654753284795} H14 72 0.0 1
7 {} {0.457855189214 0.682672304685 0.639175245205} N 73 0.0 1
1 {} {0.450696517966 0.723731306101 0.642641549317} H16 74 0.0 1
9 {} {0.8000174025 0.673686273667 0.719690326634} F4 75 0.0 1
9 {} {0.378530818666 0.680334034737 0.392934125102} F5 76 0.0 1
9 {} {0.560239403081 0.679698680559 0.878858219973} F3 77 0.0 1
9 {} {0.129114051455 0.66820608408 0.541532604751} F1 78 0.0 1
9 {} {0.44460603055 0.79228384451 0.650419990128} F2 79 0.0 1
9 {} {0.576283300218 0.78485240577 0.533334376007} 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
@end
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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
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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