iterations/neb0_image04_iter7.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 {} {0.848464780091 0.307196237279 0.0629680026604} Si1 1 0.0 1
14 {} {0.848923637521 0.38517041295 0.444515406023} Si2 2 0.0 1
14 {} {0.0983312550583 0.307086956846 0.192898712786} Si3 3 0.0 1
14 {} {0.0986814911569 0.383186772933 0.317881063924} Si4 4 0.0 1
14 {} {0.856401690715 0.541420384467 0.436255296787} Si5 5 0.0 1
14 {} {0.1031725663 0.537314470209 0.307041267101} Si6 6 0.0 1
14 {} {0.848199329724 0.458423636056 0.0657666160413} Si7 7 0.0 1
14 {} {0.84482025636 0.229324337582 0.442112671158} Si8 8 0.0 1
14 {} {0.0991198227054 0.45833196844 0.192624579986} Si9 9 0.0 1
14 {} {0.0947484914019 0.228627261715 0.313996300823} Si10 10 0.0 1
8 {} {0.346134863245 0.591882263 0.523471927912} O1 11 0.0 1
14 {} {0.344194736465 0.656435570785 0.523591028256} Si11 12 0.0 1
8 {} {0.112263076768 0.589577311238 0.211098624607} O2 13 0.0 1
1 {} {0.0122763071846 0.593620681398 0.151036273974} H1 14 0.0 1
8 {} {0.333861706286 0.177826212418 0.541069892688} O3 15 0.0 1
1 {} {0.932998618439 0.174843396037 0.601615001939} H2 16 0.0 1
8 {} {0.0836863904124 0.176974750209 0.216032041022} O4 17 0.0 1
1 {} {0.182660241567 0.173428282694 0.155857844255} H3 18 0.0 1
14 {} {0.848656967236 0.307725311469 0.564527793776} Si12 19 0.0 1
14 {} {0.849220981131 0.383731269579 0.938959174973} Si13 20 0.0 1
14 {} {0.0985241556975 0.308293208723 0.693833488082} Si14 21 0.0 1
14 {} {0.0996234575707 0.386530683579 0.812476016273} Si15 22 0.0 1
14 {} {0.85105457738 0.536968676743 0.949753152631} Si16 23 0.0 1
14 {} {0.0997832545185 0.540352329869 0.823149361765} Si17 24 0.0 1
14 {} {0.850441112317 0.464096382575 0.561798752672} Si18 25 0.0 1
14 {} {0.844830531625 0.228568300029 0.942706723783} Si19 26 0.0 1
14 {} {0.0997461576171 0.464990480569 0.691946416441} Si20 27 0.0 1
14 {} {0.0948850493015 0.229514166423 0.814971109593} Si21 28 0.0 1
8 {} {0.361751359911 0.589019293576 0.0463244900772} O5 29 0.0 1
1 {} {0.261999072981 0.59356933821 0.106528237294} H4 30 0.0 1
8 {} {0.118792121596 0.596221212525 0.760613140392} O6 31 0.0 1
1 {} {0.0439824700093 0.627649446552 0.722002125504} H5 32 0.0 1
8 {} {0.333785567105 0.177025729942 0.0410734486985} O7 33 0.0 1
1 {} {0.932828862969 0.17355371889 0.101296562567} H6 34 0.0 1
8 {} {0.0839958973595 0.178745880877 0.714558946692} O8 35 0.0 1
1 {} {0.183377774787 0.175169245671 0.654569613257} H7 36 0.0 1
14 {} {0.348350571895 0.307184561479 0.0630534398162} Si22 37 0.0 1
14 {} {0.349212298812 0.384720886299 0.443982318207} Si23 38 0.0 1
14 {} {0.598462618138 0.307234010688 0.192767506693} Si24 39 0.0 1
14 {} {0.599345418865 0.383384834524 0.317736455742} Si25 40 0.0 1
14 {} {0.352953897436 0.538908534587 0.433591288137} Si26 41 0.0 1
14 {} {0.60572732808 0.5392974891 0.309991010825} Si27 42 0.0 1
14 {} {0.350913353901 0.458262244662 0.0669350846742} Si28 43 0.0 1
14 {} {0.344778352673 0.229099630226 0.442036993937} Si29 44 0.0 1
14 {} {0.600539576102 0.45948583159 0.195728192089} Si30 45 0.0 1
14 {} {0.594831295237 0.228741720542 0.313918304248} Si31 46 0.0 1
8 {} {0.85428020112 0.5940854474 0.526343143457} O9 47 0.0 1
1 {} {0.94549913503 0.621254361793 0.525716238879} H8 48 0.0 1
8 {} {0.615533244581 0.589704880029 0.209175625028} O10 49 0.0 1
1 {} {0.513555343727 0.593974269423 0.150750450154} H9 50 0.0 1
8 {} {0.833772054966 0.178144714458 0.541406381228} O11 51 0.0 1
1 {} {0.432936770886 0.174498113041 0.601357491658} H10 52 0.0 1
8 {} {0.583989509586 0.177106642981 0.215894568994} O12 53 0.0 1
1 {} {0.682905737358 0.173574544432 0.155645106625} H11 54 0.0 1
14 {} {0.348275089395 0.307447539807 0.564471349502} Si32 55 0.0 1
14 {} {0.349676926941 0.383765507126 0.939306918194} Si33 56 0.0 1
14 {} {0.598426514817 0.307934612246 0.693382585874} Si34 57 0.0 1
14 {} {0.599417763994 0.385862951028 0.812291215843} Si35 58 0.0 1
14 {} {0.350087871245 0.53673741669 0.951348023402} Si36 59 0.0 1
14 {} {0.598549097264 0.539923671191 0.82227762704} Si37 60 0.0 1
14 {} {0.350061683174 0.463150065048 0.562424018632} Si38 61 0.0 1
14 {} {0.344815427256 0.228565717534 0.942812064775} Si39 62 0.0 1
14 {} {0.600333902079 0.464152457816 0.691758646362} Si40 63 0.0 1
14 {} {0.594775553978 0.229328589904 0.814925840987} Si41 64 0.0 1
8 {} {0.861995988899 0.58955835676 0.0441077294595} O13 65 0.0 1
1 {} {0.76259816368 0.593554960663 0.105062527787} H12 66 0.0 1
8 {} {0.592878552362 0.595318758981 0.742624373167} O14 67 0.0 1
14 {} {0.601149600303 0.659984068984 0.741488381115} Si42 68 0.0 1
8 {} {0.833943328145 0.177039885819 0.0410016471654} O15 69 0.0 1
1 {} {0.432808510956 0.173518965669 0.101229120098} H13 70 0.0 1
8 {} {0.58381581596 0.178475828526 0.714757796705} O16 71 0.0 1
1 {} {0.683128690386 0.175064175453 0.65464425867} H14 72 0.0 1
7 {} {0.464503787355 0.686023835094 0.634333976786} N 73 0.0 1
1 {} {0.450841741971 0.737398340769 0.643243172656} H16 74 0.0 1
9 {} {0.800961982021 0.675403488767 0.721353416854} F4 75 0.0 1
9 {} {0.349041069292 0.681300811221 0.387078791364} F5 76 0.0 1
9 {} {0.553284285858 0.680673329772 0.875908658106} F3 77 0.0 1
9 {} {0.143275339044 0.667452540145 0.556623186432} F1 78 0.0 1
9 {} {0.428152810422 0.791064959316 0.665602159344} F2 79 0.0 1
9 {} {0.565437844929 0.744675177705 0.5232431318} 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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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