iterations/neb0_image06_iter25.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848958212597 0.307550377761 0.0629547546362} Si1 1 0.0 1
14 {} {0.849465066196 0.385206482513 0.444442166349} Si2 2 0.0 1
14 {} {0.0988672694847 0.307290067441 0.19249401131} Si3 3 0.0 1
14 {} {0.0988076566529 0.383431827778 0.317615584525} Si4 4 0.0 1
14 {} {0.857536177047 0.541657266981 0.437065484571} Si5 5 0.0 1
14 {} {0.102853829923 0.537504954827 0.306670240127} Si6 6 0.0 1
14 {} {0.847552105909 0.458891081649 0.0663873635559} Si7 7 0.0 1
14 {} {0.845312145844 0.229658924479 0.442033653652} Si8 8 0.0 1
14 {} {0.0993715394068 0.458512454356 0.191717574465} Si9 9 0.0 1
14 {} {0.0951266731614 0.228899544888 0.313977245841} Si10 10 0.0 1
8 {} {0.358340109117 0.595213042167 0.516421672335} O1 11 0.0 1
14 {} {0.320534467353 0.657701252877 0.5219565888} Si11 12 0.0 1
8 {} {0.11187824369 0.589838916524 0.210940183471} O2 13 0.0 1
1 {} {0.0126494839868 0.593564923788 0.150131725028} H1 14 0.0 1
8 {} {0.334342847514 0.177966964668 0.540714774788} O3 15 0.0 1
1 {} {0.933329016824 0.175119763776 0.601314684179} H2 16 0.0 1
8 {} {0.0840122680643 0.177148180176 0.215994928783} O4 17 0.0 1
1 {} {0.18304384372 0.173715971577 0.155844672419} H3 18 0.0 1
14 {} {0.849369354805 0.307925190945 0.564961011978} Si12 19 0.0 1
14 {} {0.849311090517 0.384273232547 0.939212895084} Si13 20 0.0 1
14 {} {0.0990942325763 0.30876371513 0.694033417663} Si14 21 0.0 1
14 {} {0.0999383544389 0.387016199067 0.812876822776} Si15 22 0.0 1
14 {} {0.849230088204 0.53721005175 0.948754416913} Si16 23 0.0 1
14 {} {0.0998592235878 0.543020329293 0.824346166992} Si17 24 0.0 1
14 {} {0.85080053487 0.46405256489 0.561652592434} Si18 25 0.0 1
14 {} {0.845376910812 0.228889446268 0.942499369784} Si19 26 0.0 1
14 {} {0.0997006900059 0.465212165088 0.690912683937} Si20 27 0.0 1
14 {} {0.0954726406087 0.229943981292 0.814977190315} Si21 28 0.0 1
8 {} {0.36384344531 0.589050694687 0.0462843027885} O5 29 0.0 1
1 {} {0.26313591354 0.593576944583 0.105527834716} H4 30 0.0 1
8 {} {0.13209272356 0.601964106961 0.772100125227} O6 31 0.0 1
1 {} {0.0603362948073 0.623640274883 0.715542505454} H5 32 0.0 1
8 {} {0.33416320646 0.177275674554 0.0410423386779} O7 33 0.0 1
1 {} {0.933264657745 0.173852091331 0.101124217131} H6 34 0.0 1
8 {} {0.0843624287051 0.17918720158 0.714242740557} O8 35 0.0 1
1 {} {0.18386245603 0.175613022451 0.654381136239} H7 36 0.0 1
14 {} {0.349017018744 0.307533581295 0.0630690514291} Si22 37 0.0 1
14 {} {0.3495226155 0.384890847393 0.443593681847} Si23 38 0.0 1
14 {} {0.599035717413 0.307708710567 0.192516674906} Si24 39 0.0 1
14 {} {0.600050791918 0.383689760147 0.318163932303} Si25 40 0.0 1
14 {} {0.353549852557 0.540102877096 0.432766340567} Si26 41 0.0 1
14 {} {0.607089127151 0.539449842144 0.3099919871} Si27 42 0.0 1
14 {} {0.352434293089 0.458884521971 0.0679314004183} Si28 43 0.0 1
14 {} {0.345163846691 0.22939430371 0.441850132427} Si29 44 0.0 1
14 {} {0.601234200316 0.459752729238 0.196230878663} Si30 45 0.0 1
14 {} {0.595290666519 0.229235638495 0.314039467901} Si31 46 0.0 1
8 {} {0.858088460931 0.593027234194 0.532250049011} O9 47 0.0 1
1 {} {0.946409708206 0.620992359207 0.524740926747} H8 48 0.0 1
8 {} {0.613488486525 0.591075607917 0.212453812773} O10 49 0.0 1
1 {} {0.514156435766 0.594109401105 0.151103260795} H9 50 0.0 1
8 {} {0.834126261174 0.178302445287 0.54108603541} O11 51 0.0 1
1 {} {0.43341148933 0.174675964053 0.600985182795} H10 52 0.0 1
8 {} {0.58440763639 0.177527772372 0.215929823549} O12 53 0.0 1
1 {} {0.683367492054 0.174031425278 0.155733702477} H11 54 0.0 1
14 {} {0.348690020318 0.307680710404 0.564840180748} Si32 55 0.0 1
14 {} {0.350267617591 0.384362722617 0.939815228458} Si33 56 0.0 1
14 {} {0.598975654321 0.308266613291 0.693310044915} Si34 57 0.0 1
14 {} {0.599682589294 0.386354647666 0.812180770798} Si35 58 0.0 1
14 {} {0.349841045733 0.536876717357 0.950572354023} Si36 59 0.0 1
14 {} {0.598319020474 0.539534638899 0.825300581655} Si37 60 0.0 1
14 {} {0.350597492891 0.463522485814 0.563017679774} Si38 61 0.0 1
14 {} {0.34539000205 0.228884586673 0.942670400981} Si39 62 0.0 1
14 {} {0.601113843363 0.464731029901 0.691434840267} Si40 63 0.0 1
14 {} {0.595314656947 0.22960688585 0.814885871428} Si41 64 0.0 1
8 {} {0.862336389762 0.589721824182 0.0437187324813} O13 65 0.0 1
1 {} {0.763372871632 0.593794360525 0.104275222676} H12 66 0.0 1
8 {} {0.593064406923 0.595497883763 0.743412509347} O14 67 0.0 1
14 {} {0.605330981136 0.659382386955 0.742481688624} Si42 68 0.0 1
8 {} {0.834279502186 0.17730224773 0.040922191039} O15 69 0.0 1
1 {} {0.433215551488 0.173912968278 0.101202746991} H13 70 0.0 1
8 {} {0.584204984632 0.178706818745 0.714555297333} O16 71 0.0 1
1 {} {0.683569037668 0.175368232598 0.654484796248} H14 72 0.0 1
7 {} {0.466366670287 0.685110261255 0.627181563357} N 73 0.0 1
1 {} {0.435623233578 0.750819391648 0.652795194227} H16 74 0.0 1
9 {} {0.799987585115 0.679071976137 0.719416590211} F4 75 0.0 1
9 {} {0.314347864913 0.676025437051 0.382401123047} F5 76 0.0 1
9 {} {0.545868583729 0.68111180315 0.873961979669} F3 77 0.0 1
9 {} {0.122549309181 0.668545748674 0.573425145384} F1 78 0.0 1
9 {} {0.433030830481 0.788656598659 0.664327994725} F2 79 0.0 1
9 {} {0.585663628973 0.707861431136 0.510075193733} 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