iterations/neb0_image07_iter25.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 {} {0.84908618366 0.307648203683 0.0627436267518} Si1 1 0.0 1
14 {} {0.84965127186 0.385224042909 0.444572612136} Si2 2 0.0 1
14 {} {0.0990058129905 0.307380636265 0.192638758634} Si3 3 0.0 1
14 {} {0.0989427885026 0.383478276961 0.317479470356} Si4 4 0.0 1
14 {} {0.858255384297 0.542094639508 0.437809791349} Si5 5 0.0 1
14 {} {0.103210260163 0.537681226518 0.306361672976} Si6 6 0.0 1
14 {} {0.847577882216 0.458946825943 0.0661973825383} Si7 7 0.0 1
14 {} {0.845446004685 0.229732088065 0.442164371341} Si8 8 0.0 1
14 {} {0.0993721215346 0.458608535822 0.192273799625} Si9 9 0.0 1
14 {} {0.0952375916898 0.228984966756 0.313802147236} Si10 10 0.0 1
8 {} {0.361197211624 0.596907933564 0.514449247844} O1 11 0.0 1
14 {} {0.337359442642 0.661537691355 0.519724649453} Si11 12 0.0 1
8 {} {0.112286694519 0.589552701952 0.210166669714} O2 13 0.0 1
1 {} {0.012787187014 0.593777111518 0.150023207267} H1 14 0.0 1
8 {} {0.334469921475 0.178012337767 0.540629190652} O3 15 0.0 1
1 {} {0.933405125845 0.175158762816 0.601233021227} H2 16 0.0 1
8 {} {0.0841396015925 0.177242643875 0.2159693987} O4 17 0.0 1
1 {} {0.18314292196 0.173762381245 0.155846568068} H3 18 0.0 1
14 {} {0.849582859543 0.307973092238 0.564864378742} Si12 19 0.0 1
14 {} {0.849378758814 0.384373319944 0.939304552661} Si13 20 0.0 1
14 {} {0.0992810146144 0.308979892892 0.69433568552} Si14 21 0.0 1
14 {} {0.1000507785 0.387323925658 0.812829341552} Si15 22 0.0 1
14 {} {0.850241801198 0.53713159071 0.949695035679} Si16 23 0.0 1
14 {} {0.100742088611 0.542758709811 0.823440037115} Si17 24 0.0 1
14 {} {0.850845243552 0.464220371701 0.560789364449} Si18 25 0.0 1
14 {} {0.845485850366 0.228985229797 0.942616370333} Si19 26 0.0 1
14 {} {0.100112191314 0.465477456883 0.690994345355} Si20 27 0.0 1
14 {} {0.0955972236907 0.230075221865 0.814883233432} Si21 28 0.0 1
8 {} {0.36365279418 0.589088275151 0.0463532014083} O5 29 0.0 1
1 {} {0.263258389292 0.593737272394 0.105894906384} H4 30 0.0 1
8 {} {0.122953170452 0.602755499477 0.776669615177} O6 31 0.0 1
1 {} {0.0754347883211 0.624397302081 0.710407194209} H5 32 0.0 1
8 {} {0.334328234714 0.177411180831 0.0410611143452} O7 33 0.0 1
1 {} {0.933393146488 0.173908516759 0.101100674439} H6 34 0.0 1
8 {} {0.0845032776264 0.179384985579 0.714117956901} O8 35 0.0 1
1 {} {0.184009684273 0.175720575091 0.654319590113} H7 36 0.0 1
14 {} {0.349104762577 0.307635715665 0.0628427998693} Si22 37 0.0 1
14 {} {0.349661424082 0.384915423459 0.443579884044} Si23 38 0.0 1
14 {} {0.599160481109 0.307828436828 0.192616781741} Si24 39 0.0 1
14 {} {0.600271941144 0.383817875976 0.317988725846} Si25 40 0.0 1
14 {} {0.353614985384 0.541790873399 0.434582260475} Si26 41 0.0 1
14 {} {0.606975571862 0.539873226401 0.310144147819} Si27 42 0.0 1
14 {} {0.352813984372 0.458917753657 0.0679557044316} Si28 43 0.0 1
14 {} {0.345244577 0.229463361161 0.441983424663} Si29 44 0.0 1
14 {} {0.601681775335 0.460101490552 0.197212341145} Si30 45 0.0 1
14 {} {0.595406867222 0.229357438107 0.313933641892} Si31 46 0.0 1
8 {} {0.861922269688 0.592417877301 0.533937217444} O9 47 0.0 1
1 {} {0.947803450007 0.621288189786 0.526516205152} H8 48 0.0 1
8 {} {0.614025303754 0.591126570988 0.212237661073} O10 49 0.0 1
1 {} {0.514524240067 0.594478324531 0.151344302075} H9 50 0.0 1
8 {} {0.834236783796 0.178365444097 0.541017174091} O11 51 0.0 1
1 {} {0.433499724059 0.174681802354 0.600879675104} H10 52 0.0 1
8 {} {0.584561799236 0.177675755273 0.215912820063} O12 53 0.0 1
1 {} {0.68349827313 0.174128208139 0.155743918064} H11 54 0.0 1
14 {} {0.348794623644 0.307742842336 0.564715115534} Si32 55 0.0 1
14 {} {0.350483024869 0.384482444839 0.939895547678} Si33 56 0.0 1
14 {} {0.599145969695 0.308387795912 0.693505233061} Si34 57 0.0 1
14 {} {0.599883824487 0.386473584205 0.812094926649} Si35 58 0.0 1
14 {} {0.351100161577 0.53693910617 0.951534700467} Si36 59 0.0 1
14 {} {0.599575530546 0.539817518435 0.82380248985} Si37 60 0.0 1
14 {} {0.350908363502 0.4638413993 0.561909805659} Si38 61 0.0 1
14 {} {0.345571809877 0.228977235802 0.942736560779} Si39 62 0.0 1
14 {} {0.601195293155 0.464736036416 0.691661257816} Si40 63 0.0 1
14 {} {0.595465552499 0.229710139778 0.814726012217} Si41 64 0.0 1
8 {} {0.861951289032 0.58974460821 0.0436103822469} O13 65 0.0 1
1 {} {0.763438989713 0.593976042926 0.104515423899} H12 66 0.0 1
8 {} {0.595610691274 0.595294597277 0.7438983025} O14 67 0.0 1
14 {} {0.600896864687 0.660107840659 0.744829507415} Si42 68 0.0 1
8 {} {0.834426580834 0.177422578289 0.0409352591732} O15 69 0.0 1
1 {} {0.433348708286 0.173997683612 0.101199666943} H13 70 0.0 1
8 {} {0.584334638089 0.178840739593 0.714490529726} O16 71 0.0 1
1 {} {0.68366143854 0.175436057494 0.654448053462} H14 72 0.0 1
7 {} {0.449123108254 0.685556018774 0.645379015139} N 73 0.0 1
1 {} {0.439171848529 0.750459904748 0.651840013319} H16 74 0.0 1
9 {} {0.796607331166 0.679163039954 0.719773263808} F4 75 0.0 1
9 {} {0.289776887845 0.676751687242 0.380200681377} F5 76 0.0 1
9 {} {0.546318825748 0.68058076374 0.878834128638} F3 77 0.0 1
9 {} {0.129634360177 0.667242689287 0.575891403585} F1 78 0.0 1
9 {} {0.434762428407 0.788858370971 0.661388038208} F2 79 0.0 1
9 {} {0.57542168606 0.692596378944 0.488245129181} 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
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@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