iterations/neb0_image07_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849075067332 0.307638324807 0.0627582126595} Si1 1 0.0 1
14 {} {0.849634798375 0.385216431053 0.444481335174} Si2 2 0.0 1
14 {} {0.0990034436354 0.307363817721 0.192671650825} Si3 3 0.0 1
14 {} {0.098964836362 0.383477093492 0.31756705267} Si4 4 0.0 1
14 {} {0.857383396782 0.541683746992 0.437492498655} Si5 5 0.0 1
14 {} {0.103991006068 0.537827583468 0.307067672069} Si6 6 0.0 1
14 {} {0.848212761501 0.458841973618 0.0660759500132} Si7 7 0.0 1
14 {} {0.845441619299 0.229718955468 0.442124600438} Si8 8 0.0 1
14 {} {0.0995836572043 0.458642322136 0.192512651274} Si9 9 0.0 1
14 {} {0.0952505339637 0.22897672647 0.313836787617} Si10 10 0.0 1
8 {} {0.362376501722 0.596574546905 0.514204414667} O1 11 0.0 1
14 {} {0.338543470362 0.660819990012 0.519630381338} Si11 12 0.0 1
8 {} {0.112197588882 0.589589317438 0.210087280656} O2 13 0.0 1
1 {} {0.0124594695868 0.59372548294 0.149918194133} H1 14 0.0 1
8 {} {0.334475967201 0.178029559526 0.54064803816} O3 15 0.0 1
1 {} {0.933425247757 0.175149586911 0.601252720715} H2 16 0.0 1
8 {} {0.0841461375185 0.177226884576 0.21597519424} O4 17 0.0 1
1 {} {0.183149525884 0.173751133724 0.155825541022} H3 18 0.0 1
14 {} {0.849533113508 0.307964929805 0.564883578045} Si12 19 0.0 1
14 {} {0.849429216385 0.384297030407 0.939211242328} Si13 20 0.0 1
14 {} {0.0992977048412 0.308931983708 0.694276279909} Si14 21 0.0 1
14 {} {0.100030110311 0.387320250932 0.813027152732} Si15 22 0.0 1
14 {} {0.850801689434 0.537112489063 0.949695069623} Si16 23 0.0 1
14 {} {0.100735374177 0.542083604809 0.823691324711} Si17 24 0.0 1
14 {} {0.850895307333 0.464193096363 0.560942715873} Si18 25 0.0 1
14 {} {0.845460071583 0.228982035146 0.942585623139} Si19 26 0.0 1
14 {} {0.10013715638 0.466028011271 0.691818580189} Si20 27 0.0 1
14 {} {0.0955967221757 0.230044964561 0.81494253633} Si21 28 0.0 1
8 {} {0.364090165935 0.58908042546 0.0464750579537} O5 29 0.0 1
1 {} {0.263368126832 0.593758345352 0.105818173422} H4 30 0.0 1
8 {} {0.126758936281 0.603126414142 0.776296769621} O6 31 0.0 1
1 {} {0.0730041355725 0.623961291993 0.710534100333} H5 32 0.0 1
8 {} {0.334324210048 0.177396830205 0.0410431335103} O7 33 0.0 1
1 {} {0.933392068441 0.173891029506 0.101106290304} H6 34 0.0 1
8 {} {0.0844957560607 0.179361796534 0.714133093207} O8 35 0.0 1
1 {} {0.184005729944 0.175700239117 0.654306112655} H7 36 0.0 1
14 {} {0.34910411076 0.307627370462 0.0628353564558} Si22 37 0.0 1
14 {} {0.349609055572 0.385174975007 0.443657976471} Si23 38 0.0 1
14 {} {0.599145945619 0.307777270116 0.192668311565} Si24 39 0.0 1
14 {} {0.600186310621 0.383708209622 0.318122471993} Si25 40 0.0 1
14 {} {0.355020366543 0.542072283778 0.434506923762} Si26 41 0.0 1
14 {} {0.606484562787 0.539831842481 0.310314419886} Si27 42 0.0 1
14 {} {0.352441720776 0.458828307975 0.0678214274594} Si28 43 0.0 1
14 {} {0.345247175075 0.229483609809 0.441943101642} Si29 44 0.0 1
14 {} {0.601774520341 0.459917847526 0.196608093073} Si30 45 0.0 1
14 {} {0.595399728877 0.229356218123 0.313924905306} Si31 46 0.0 1
8 {} {0.862322063866 0.592466720954 0.534009425979} O9 47 0.0 1
1 {} {0.946453758347 0.621495736291 0.52538149196} H8 48 0.0 1
8 {} {0.614449734331 0.591071246252 0.21214848104} O10 49 0.0 1
1 {} {0.514230213439 0.594421624479 0.151739444757} H9 50 0.0 1
8 {} {0.83423621831 0.17834356997 0.541021697925} O11 51 0.0 1
1 {} {0.433545603742 0.17468714828 0.600896021016} H10 52 0.0 1
8 {} {0.584553452556 0.177656742647 0.21591560734} O12 53 0.0 1
1 {} {0.683500664492 0.17411765197 0.155731007473} H11 54 0.0 1
14 {} {0.348844385084 0.307810127009 0.564676486387} Si32 55 0.0 1
14 {} {0.350401213873 0.384465152592 0.939828139796} Si33 56 0.0 1
14 {} {0.599126255772 0.308369642671 0.693577269047} Si34 57 0.0 1
14 {} {0.599863722591 0.386424516616 0.812229237689} Si35 58 0.0 1
14 {} {0.350031626313 0.536810892217 0.951666788695} Si36 59 0.0 1
14 {} {0.59905797439 0.539911740276 0.823329793571} Si37 60 0.0 1
14 {} {0.350643886819 0.464496472999 0.561694640421} Si38 61 0.0 1
14 {} {0.345567944304 0.228969815864 0.942710061375} Si39 62 0.0 1
14 {} {0.601075184629 0.464628947204 0.691785709758} Si40 63 0.0 1
14 {} {0.595454045817 0.229690470398 0.814743149229} Si41 64 0.0 1
8 {} {0.861740359835 0.589755182112 0.0437725831185} O13 65 0.0 1
1 {} {0.76293393647 0.594108508672 0.104710908258} H12 66 0.0 1
8 {} {0.597100773555 0.595639146214 0.744925934552} O14 67 0.0 1
14 {} {0.598575021889 0.660043139164 0.74402761202} Si42 68 0.0 1
8 {} {0.834434296666 0.177412925231 0.0409118885166} O15 69 0.0 1
1 {} {0.433337296164 0.173980860159 0.101214232737} H13 70 0.0 1
8 {} {0.584342808718 0.178806535672 0.714498962351} O16 71 0.0 1
1 {} {0.683680767719 0.175411409864 0.654432689557} H14 72 0.0 1
7 {} {0.449929551208 0.686284079583 0.64384042286} N 73 0.0 1
1 {} {0.438349015997 0.751005563753 0.653440997873} H16 74 0.0 1
9 {} {0.79357469773 0.678887333103 0.719939411557} F4 75 0.0 1
9 {} {0.292083389498 0.677520731025 0.381640174924} F5 76 0.0 1
9 {} {0.548116279206 0.6802301386 0.878286463997} F3 77 0.0 1
9 {} {0.134907231329 0.667333876709 0.573123788537} F1 78 0.0 1
9 {} {0.434332657447 0.789509172451 0.661436027347} F2 79 0.0 1
9 {} {0.568162583737 0.691401295315 0.489644770578} 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