iterations/neb0_image02_iter19.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 {} {0.848061201048 0.306863982639 0.0631930342906} Si1 1 0.0 1
14 {} {0.848402625421 0.385072875239 0.444715021013} Si2 2 0.0 1
14 {} {0.0979224491072 0.306837327391 0.19312119654} Si3 3 0.0 1
14 {} {0.0982405219525 0.383026899326 0.317939582725} Si4 4 0.0 1
14 {} {0.85485332359 0.541048822765 0.435487153656} Si5 5 0.0 1
14 {} {0.103313075869 0.537192785432 0.307917486279} Si6 6 0.0 1
14 {} {0.848788539117 0.45811931583 0.0653215812851} Si7 7 0.0 1
14 {} {0.844450887172 0.229045981275 0.442057323816} Si8 8 0.0 1
14 {} {0.0991288552656 0.458199460641 0.192961343204} Si9 9 0.0 1
14 {} {0.0944472314843 0.228371443991 0.314144556204} Si10 10 0.0 1
8 {} {0.3601514755 0.59354170371 0.519472100025} O1 11 0.0 1
14 {} {0.34220812095 0.65772439421 0.523649360934} Si11 12 0.0 1
8 {} {0.111690319608 0.589515391057 0.212225124085} O2 13 0.0 1
1 {} {0.0119853969055 0.593289650215 0.151965671508} H1 14 0.0 1
8 {} {0.333562324554 0.177700452086 0.541404560591} O3 15 0.0 1
1 {} {0.932770595039 0.174645172552 0.601855697877} H2 16 0.0 1
8 {} {0.0833634090982 0.176712318142 0.216011268958} O4 17 0.0 1
1 {} {0.182384050569 0.173216484876 0.155872978287} H3 18 0.0 1
14 {} {0.848155485787 0.307481303159 0.564325982186} Si12 19 0.0 1
14 {} {0.849138960229 0.383319718436 0.939039148376} Si13 20 0.0 1
14 {} {0.0981402140939 0.307741246841 0.693509790468} Si14 21 0.0 1
14 {} {0.0991916964107 0.385737294539 0.812060919416} Si15 22 0.0 1
14 {} {0.848953804258 0.536773857102 0.949392112322} Si16 23 0.0 1
14 {} {0.0981214581411 0.54088903818 0.823293985468} Si17 24 0.0 1
14 {} {0.849930125094 0.463934128887 0.562372894769} Si18 25 0.0 1
14 {} {0.844491731919 0.228292133548 0.942744275458} Si19 26 0.0 1
14 {} {0.0989668160666 0.46422948257 0.692644811694} Si20 27 0.0 1
14 {} {0.0945019217388 0.229135072296 0.814955352511} Si21 28 0.0 1
8 {} {0.36119447477 0.58867807173 0.0461891996576} O5 29 0.0 1
1 {} {0.261591114957 0.593318164275 0.106165579438} H4 30 0.0 1
8 {} {0.118416134389 0.596702504577 0.747596508257} O6 31 0.0 1
1 {} {0.0249674100666 0.623640053502 0.734516221567} H5 32 0.0 1
8 {} {0.333403618386 0.176667838244 0.0411098982895} O7 33 0.0 1
1 {} {0.932507912871 0.173301547426 0.10138187857} H6 34 0.0 1
8 {} {0.0836089038629 0.178200000039 0.71480241415} O8 35 0.0 1
1 {} {0.182968367302 0.17477779978 0.65476550489} H7 36 0.0 1
14 {} {0.347904579253 0.30683578318 0.0632472555745} Si22 37 0.0 1
14 {} {0.348691172642 0.384750217243 0.444280131208} Si23 38 0.0 1
14 {} {0.597986243433 0.306819404545 0.19293747377} Si24 39 0.0 1
14 {} {0.598812287935 0.383006234777 0.317685669089} Si25 40 0.0 1
14 {} {0.354629121846 0.539520178366 0.433784040678} Si26 41 0.0 1
14 {} {0.605648856831 0.537633132983 0.307964077737} Si27 42 0.0 1
14 {} {0.349692218978 0.458036949604 0.066066203205} Si28 43 0.0 1
14 {} {0.344542544407 0.228893052277 0.441981967378} Si29 44 0.0 1
14 {} {0.59994730573 0.458459096704 0.193763324511} Si30 45 0.0 1
14 {} {0.594506301858 0.228348205304 0.313967503079} Si31 46 0.0 1
8 {} {0.847054353397 0.595190278669 0.520857031206} O9 47 0.0 1
1 {} {0.942274052533 0.62101343664 0.52104157479} H8 48 0.0 1
8 {} {0.614061026579 0.589180141045 0.210254374735} O10 49 0.0 1
1 {} {0.51295067714 0.593282315079 0.151084250918} H9 50 0.0 1
8 {} {0.83350373899 0.177926303924 0.541675727404} O11 51 0.0 1
1 {} {0.432704089609 0.174404799069 0.601650707585} H10 52 0.0 1
8 {} {0.58360615733 0.176673803812 0.215877400281} O12 53 0.0 1
1 {} {0.682527172582 0.173211461181 0.155627539006} H11 54 0.0 1
14 {} {0.348023074273 0.307279493696 0.564336411339} Si32 55 0.0 1
14 {} {0.348935403606 0.383325209292 0.939324275841} Si33 56 0.0 1
14 {} {0.598113094126 0.307610636445 0.693371487848} Si34 57 0.0 1
14 {} {0.599043009529 0.385464238673 0.812373841521} Si35 58 0.0 1
14 {} {0.348602384343 0.536573520277 0.950415803343} Si36 59 0.0 1
14 {} {0.59734523196 0.539796220189 0.82341771149} Si37 60 0.0 1
14 {} {0.349555436098 0.463240853268 0.563212204011} Si38 61 0.0 1
14 {} {0.344366151763 0.22827015801 0.942827533865} Si39 62 0.0 1
14 {} {0.599903739173 0.463875194053 0.692462825791} Si40 63 0.0 1
14 {} {0.594427163248 0.229062298909 0.815017557982} Si41 64 0.0 1
8 {} {0.862183695041 0.589226846666 0.0443242843305} O13 65 0.0 1
1 {} {0.762368060701 0.593314848691 0.104649704344} H12 66 0.0 1
8 {} {0.591802069148 0.594759775129 0.742418536753} O14 67 0.0 1
14 {} {0.602628816387 0.65899719397 0.741377327277} Si42 68 0.0 1
8 {} {0.833612439839 0.176711041061 0.0410824475121} O15 69 0.0 1
1 {} {0.432433810123 0.173201825626 0.101261119264} H13 70 0.0 1
8 {} {0.58349174441 0.178116312095 0.714909076033} O16 71 0.0 1
1 {} {0.682831687162 0.174784029364 0.65481036661} H14 72 0.0 1
7 {} {0.466325320997 0.684384260465 0.635010584856} N 73 0.0 1
1 {} {0.456466448509 0.725493457719 0.639967735245} H16 74 0.0 1
9 {} {0.805269464377 0.67334894904 0.721331184956} F4 75 0.0 1
9 {} {0.377690562951 0.679891697997 0.387910649581} F5 76 0.0 1
9 {} {0.558771419592 0.68090337376 0.875905754144} F3 77 0.0 1
9 {} {0.136662422148 0.669469194269 0.545545363932} F1 78 0.0 1
9 {} {0.428916032647 0.792699284466 0.663408652163} F2 79 0.0 1
9 {} {0.571257524845 0.778505882273 0.549651115769} 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
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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