iterations/neb0_image03_iter25.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848375057665 0.307133593026 0.0629264548627} Si1 1 0.0 1
14 {} {0.848752992101 0.385134022712 0.444588588205} Si2 2 0.0 1
14 {} {0.0983207210811 0.307019850423 0.19297793508} Si3 3 0.0 1
14 {} {0.0984874788987 0.383147644734 0.317881665024} Si4 4 0.0 1
14 {} {0.856128127006 0.541531280311 0.436669213699} Si5 5 0.0 1
14 {} {0.103568180914 0.53736466699 0.307290385499} Si6 6 0.0 1
14 {} {0.848412491146 0.458300579104 0.0657022609696} Si7 7 0.0 1
14 {} {0.844916015348 0.229326847096 0.44214197401} Si8 8 0.0 1
14 {} {0.0993174950786 0.458294697367 0.192775789577} Si9 9 0.0 1
14 {} {0.0947860952813 0.228590391427 0.313958536428} Si10 10 0.0 1
8 {} {0.359504043245 0.59462092266 0.519170596405} O1 11 0.0 1
14 {} {0.330813324449 0.658189220718 0.528070833259} Si11 12 0.0 1
8 {} {0.111883739984 0.58951938946 0.211337401549} O2 13 0.0 1
1 {} {0.012143672849 0.593590118679 0.151131429813} H1 14 0.0 1
8 {} {0.33388841903 0.177830322793 0.541184517483} O3 15 0.0 1
1 {} {0.93306831954 0.174753121014 0.601610557886} H2 16 0.0 1
8 {} {0.0836084418151 0.176927411222 0.215896493513} O4 17 0.0 1
1 {} {0.182718589222 0.173342641691 0.155851331055} H3 18 0.0 1
14 {} {0.848775213581 0.307685424152 0.564508170321} Si12 19 0.0 1
14 {} {0.849085541566 0.383681309998 0.938987144352} Si13 20 0.0 1
14 {} {0.0986644116811 0.308128787024 0.693910406169} Si14 21 0.0 1
14 {} {0.0994547517933 0.386181580335 0.812504336589} Si15 22 0.0 1
14 {} {0.848021493299 0.537014420525 0.949663478497} Si16 23 0.0 1
14 {} {0.0985665290685 0.542091322573 0.822931127596} Si17 24 0.0 1
14 {} {0.850065808523 0.464006063698 0.561737669931} Si18 25 0.0 1
14 {} {0.844976111583 0.228529798421 0.942645461565} Si19 26 0.0 1
14 {} {0.0990704408997 0.464659550356 0.692481164836} Si20 27 0.0 1
14 {} {0.0950044341613 0.229445202343 0.814859178322} Si21 28 0.0 1
8 {} {0.362205279326 0.588755500689 0.0465630241551} O5 29 0.0 1
1 {} {0.262125882689 0.593621321392 0.106229964063} H4 30 0.0 1
8 {} {0.125936075258 0.599408934194 0.753618927948} O6 31 0.0 1
1 {} {0.0378119794732 0.623421840768 0.73059135512} H5 32 0.0 1
8 {} {0.333724380524 0.176978932373 0.041156266182} O7 33 0.0 1
1 {} {0.932896151013 0.173448383302 0.101242748855} H6 34 0.0 1
8 {} {0.0839183982748 0.178632640052 0.714467529535} O8 35 0.0 1
1 {} {0.183401404727 0.175036636597 0.654592026533} H7 36 0.0 1
14 {} {0.348342243687 0.307113562871 0.0629878312076} Si22 37 0.0 1
14 {} {0.349053491415 0.384812901325 0.44403952232} Si23 38 0.0 1
14 {} {0.598391256663 0.307161852568 0.192918528587} Si24 39 0.0 1
14 {} {0.599260144997 0.383239527872 0.31787491468} Si25 40 0.0 1
14 {} {0.354177777977 0.540894184632 0.435231051587} Si26 41 0.0 1
14 {} {0.605933480283 0.538494158598 0.308804358107} Si27 42 0.0 1
14 {} {0.350863781331 0.458286669926 0.0667332440052} Si28 43 0.0 1
14 {} {0.34487908961 0.22908019675 0.441993835985} Si29 44 0.0 1
14 {} {0.600554771518 0.458963324697 0.195028442488} Si30 45 0.0 1
14 {} {0.594933083799 0.228720574448 0.313944390799} Si31 46 0.0 1
8 {} {0.8530473504 0.594362130799 0.525973075474} O9 47 0.0 1
1 {} {0.944662734396 0.621409100961 0.522671730077} H8 48 0.0 1
8 {} {0.614188493739 0.589826428417 0.210919065444} O10 49 0.0 1
1 {} {0.513542840532 0.593939787338 0.151245312849} H9 50 0.0 1
8 {} {0.833759425885 0.178130887138 0.541502276278} O11 51 0.0 1
1 {} {0.433073967306 0.174424492343 0.601351825891} H10 52 0.0 1
8 {} {0.583912398181 0.177077952998 0.215824568848} O12 53 0.0 1
1 {} {0.682932403898 0.17347992618 0.15570027394} H11 54 0.0 1
14 {} {0.348383706208 0.30742452802 0.564431195297} Si32 55 0.0 1
14 {} {0.349596101423 0.383754362428 0.939470072924} Si33 56 0.0 1
14 {} {0.598565596753 0.307881137182 0.693496108453} Si34 57 0.0 1
14 {} {0.599289622646 0.385851243615 0.812229332746} Si35 58 0.0 1
14 {} {0.349340985828 0.536701712727 0.950843117813} Si36 59 0.0 1
14 {} {0.597387179075 0.540497394962 0.822352864699} Si37 60 0.0 1
14 {} {0.349848885295 0.463545425127 0.562597966321} Si38 61 0.0 1
14 {} {0.34489935316 0.228516263381 0.942763777972} Si39 62 0.0 1
14 {} {0.600186009129 0.464341572147 0.69243985929} Si40 63 0.0 1
14 {} {0.594877982251 0.229274685873 0.814879284009} Si41 64 0.0 1
8 {} {0.862196979695 0.589394812427 0.0445176026558} O13 65 0.0 1
1 {} {0.76257300436 0.593834715038 0.10476025184} H12 66 0.0 1
8 {} {0.593809424162 0.595323854742 0.742288581472} O14 67 0.0 1
14 {} {0.599554163574 0.659736632432 0.742949035711} Si42 68 0.0 1
8 {} {0.833865045024 0.177014932564 0.0411013949493} O15 69 0.0 1
1 {} {0.432825530472 0.173423626333 0.101223168145} H13 70 0.0 1
8 {} {0.583771103504 0.178390915737 0.714662498804} O16 71 0.0 1
1 {} {0.683203214027 0.174936203928 0.654673405944} H14 72 0.0 1
7 {} {0.45291136188 0.683052846154 0.642336716921} N 73 0.0 1
1 {} {0.450424447309 0.725583170717 0.643031867654} H16 74 0.0 1
9 {} {0.802043350883 0.674678358587 0.721369514682} F4 75 0.0 1
9 {} {0.363293334175 0.678372816724 0.391374611175} F5 76 0.0 1
9 {} {0.55667573063 0.680506971106 0.878785677376} F3 77 0.0 1
9 {} {0.12379229839 0.668283885367 0.554495839094} F1 78 0.0 1
9 {} {0.442670299996 0.785682844512 0.652068612991} F2 79 0.0 1
9 {} {0.572151739143 0.76366737931 0.52050877422} 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
@data
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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