./iterations/neb0_image04_iter31.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.84832292726 0.307127032973 0.0629388451993} Si1 1 0.0 1
14 {} {0.848690283572 0.385125061323 0.444554099206} Si2 2 0.0 1
14 {} {0.098272635032 0.306997859773 0.192991418973} Si3 3 0.0 1
14 {} {0.098447397901 0.383139240233 0.317899098713} Si4 4 0.0 1
14 {} {0.855525910009 0.541306232702 0.436786490446} Si5 5 0.0 1
14 {} {0.103790839701 0.53744519546 0.307357752924} Si6 6 0.0 1
14 {} {0.848799675623 0.458307134851 0.0654280861067} Si7 7 0.0 1
14 {} {0.844928980136 0.229306413789 0.442199735538} Si8 8 0.0 1
14 {} {0.0993677756257 0.458329175413 0.192816232999} Si9 9 0.0 1
14 {} {0.0948127933583 0.228556381465 0.313914245402} Si10 10 0.0 1
8 {} {0.358127608363 0.594459185149 0.518128108904} O1 11 0.0 1
14 {} {0.334309570541 0.658846995496 0.525887900203} Si11 12 0.0 1
8 {} {0.111725616925 0.589512937577 0.211502617644} O2 13 0.0 1
1 {} {0.0120907154659 0.593561638234 0.151237569125} H1 14 0.0 1
8 {} {0.333888413291 0.177850891476 0.541195828554} O3 15 0.0 1
1 {} {0.933049600293 0.174741170244 0.601586378839} H2 16 0.0 1
8 {} {0.083603948253 0.176929389152 0.215918568844} O4 17 0.0 1
1 {} {0.182682812055 0.173322181269 0.155866725639} H3 18 0.0 1
14 {} {0.848715174716 0.307663776622 0.564509729403} Si12 19 0.0 1
14 {} {0.849078050051 0.38361503601 0.938975164172} Si13 20 0.0 1
14 {} {0.0986316718665 0.308088410657 0.693856314569} Si14 21 0.0 1
14 {} {0.099418434758 0.386183948599 0.812638731956} Si15 22 0.0 1
14 {} {0.848985695503 0.53726960978 0.94916903292} Si16 23 0.0 1
14 {} {0.0993912206823 0.54179573674 0.822936808205} Si17 24 0.0 1
14 {} {0.850014916152 0.464018051127 0.561790177759} Si18 25 0.0 1
14 {} {0.844981964004 0.22850887546 0.942727897142} Si19 26 0.0 1
14 {} {0.0990327042844 0.46518274151 0.693184660326} Si20 27 0.0 1
14 {} {0.0950198123555 0.229379075022 0.814826430647} Si21 28 0.0 1
8 {} {0.362434925255 0.588664067737 0.046560591004} O5 29 0.0 1
1 {} {0.262363015569 0.593629593021 0.106006188889} H4 30 0.0 1
8 {} {0.12944115756 0.599331899749 0.753686425939} O6 31 0.0 1
1 {} {0.0341496011115 0.622967175567 0.731605264477} H5 32 0.0 1
8 {} {0.333707130313 0.176971364683 0.0411263350965} O7 33 0.0 1
1 {} {0.932860037361 0.173424271524 0.101218707612} H6 34 0.0 1
8 {} {0.0839057306937 0.178610907254 0.714470582075} O8 35 0.0 1
1 {} {0.183384023267 0.174999032118 0.654594423932} H7 36 0.0 1
14 {} {0.348333184894 0.307089327461 0.0629837983099} Si22 37 0.0 1
14 {} {0.349009388811 0.384959482916 0.444094171771} Si23 38 0.0 1
14 {} {0.598369036082 0.307125546802 0.192942439879} Si24 39 0.0 1
14 {} {0.599224370602 0.383144143087 0.317955022246} Si25 40 0.0 1
14 {} {0.35459297768 0.541004697651 0.435546866176} Si26 41 0.0 1
14 {} {0.605726109747 0.538447390995 0.308573150821} Si27 42 0.0 1
14 {} {0.350549277133 0.458296089692 0.0665076885169} Si28 43 0.0 1
14 {} {0.344927628609 0.229066924736 0.442057117506} Si29 44 0.0 1
14 {} {0.600525847979 0.458823247612 0.194631723033} Si30 45 0.0 1
14 {} {0.594949225264 0.228682305918 0.313862823775} Si31 46 0.0 1
8 {} {0.852846440513 0.594218762913 0.525864099311} O9 47 0.0 1
1 {} {0.943068361874 0.621537210349 0.521524398697} H8 48 0.0 1
8 {} {0.614102507825 0.589748985491 0.211142583646} O10 49 0.0 1
1 {} {0.513396068884 0.593868426425 0.151579917975} H9 50 0.0 1
8 {} {0.833751837712 0.178144501188 0.541487405969} O11 51 0.0 1
1 {} {0.433078941087 0.174416832885 0.601345500789} H10 52 0.0 1
8 {} {0.583914196636 0.177064457122 0.215842027322} O12 53 0.0 1
1 {} {0.682901812093 0.173454210032 0.155704523726} H11 54 0.0 1
14 {} {0.348385609215 0.307456355762 0.564362875043} Si32 55 0.0 1
14 {} {0.349517304964 0.383715164624 0.939507409632} Si33 56 0.0 1
14 {} {0.598506355442 0.307863185448 0.693501022415} Si34 57 0.0 1
14 {} {0.599246962559 0.385841366633 0.812295500428} Si35 58 0.0 1
14 {} {0.348066390228 0.536753854643 0.9509105873} Si36 59 0.0 1
14 {} {0.596493359797 0.540571466857 0.822153328263} Si37 60 0.0 1
14 {} {0.349581757672 0.463839516055 0.562554679093} Si38 61 0.0 1
14 {} {0.344941055163 0.228480315213 0.94282457992} Si39 62 0.0 1
14 {} {0.600128629841 0.464352359976 0.69263392747} Si40 63 0.0 1
14 {} {0.594924289559 0.229245968416 0.814801496563} Si41 64 0.0 1
8 {} {0.861861509869 0.589345508165 0.0445611017882} O13 65 0.0 1
1 {} {0.762331865324 0.593950563896 0.104906170055} H12 66 0.0 1
8 {} {0.594149777408 0.595520036257 0.743643590258} O14 67 0.0 1
14 {} {0.601107220797 0.660670370341 0.739732302378} Si42 68 0.0 1
8 {} {0.833865488567 0.177015538608 0.0410696148264} O15 69 0.0 1
1 {} {0.432778574036 0.173398193498 0.101199140501} H13 70 0.0 1
8 {} {0.583775768971 0.178386958482 0.714676722625} O16 71 0.0 1
1 {} {0.68318330615 0.174905848068 0.654686434931} H14 72 0.0 1
7 {} {0.463826443547 0.68378735655 0.633453188275} N 73 0.0 1
1 {} {0.438420633349 0.744078843842 0.652683023937} H16 74 0.0 1
9 {} {0.802917793952 0.674740165094 0.72110481944} F4 75 0.0 1
9 {} {0.36191149383 0.678044602043 0.388847746969} F5 76 0.0 1
9 {} {0.555991334373 0.680182305445 0.875779865368} F3 77 0.0 1
9 {} {0.129060082256 0.668547330773 0.553985504855} F1 78 0.0 1
9 {} {0.418399319118 0.782484777521 0.675157073656} F2 79 0.0 1
9 {} {0.593450383106 0.746996121442 0.507481191725} 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
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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