iterations/neb0_image07_iter30.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 {} {0.849085374408 0.307652382384 0.0627324596036} Si1 1 0.0 1
14 {} {0.849644987901 0.38522888541 0.444494359859} Si2 2 0.0 1
14 {} {0.0990070438611 0.307381329081 0.192644118261} Si3 3 0.0 1
14 {} {0.0989883743351 0.383477211532 0.317552692963} Si4 4 0.0 1
14 {} {0.857819803439 0.541842556983 0.437566124199} Si5 5 0.0 1
14 {} {0.103613121896 0.537730133724 0.306706448397} Si6 6 0.0 1
14 {} {0.847882697638 0.458890855592 0.0661455480622} Si7 7 0.0 1
14 {} {0.845451391608 0.229734130001 0.442144192898} Si8 8 0.0 1
14 {} {0.0994607637211 0.45861924081 0.192376744942} Si9 9 0.0 1
14 {} {0.0952527516627 0.22898926032 0.313820084166} Si10 10 0.0 1
8 {} {0.35890297824 0.596199903696 0.515590737788} O1 11 0.0 1
14 {} {0.338516222262 0.660576508006 0.520043211956} Si11 12 0.0 1
8 {} {0.11228333534 0.589599236448 0.210006931337} O2 13 0.0 1
1 {} {0.0126323444929 0.593783540958 0.149925443097} H1 14 0.0 1
8 {} {0.334469071962 0.178019415981 0.540629570428} O3 15 0.0 1
1 {} {0.933421351477 0.175155704413 0.601240918434} H2 16 0.0 1
8 {} {0.0841475123245 0.177244432839 0.215975096173} O4 17 0.0 1
1 {} {0.183154161784 0.173759930928 0.155832214526} H3 18 0.0 1
14 {} {0.849566713248 0.307982673923 0.564879509123} Si12 19 0.0 1
14 {} {0.849403248374 0.38433801333 0.939217773394} Si13 20 0.0 1
14 {} {0.0992951440762 0.308973470212 0.694319155368} Si14 21 0.0 1
14 {} {0.100064584586 0.387356923734 0.812958841739} Si15 22 0.0 1
14 {} {0.850777955992 0.537130171334 0.949727911455} Si16 23 0.0 1
14 {} {0.100858454267 0.542072573197 0.823553734786} Si17 24 0.0 1
14 {} {0.850900413316 0.464221162059 0.560841294546} Si18 25 0.0 1
14 {} {0.845474874425 0.228991218756 0.942593269544} Si19 26 0.0 1
14 {} {0.100188737231 0.465845351877 0.691466254309} Si20 27 0.0 1
14 {} {0.0956024287825 0.23007041902 0.814922054384} Si21 28 0.0 1
8 {} {0.363826390577 0.589137708414 0.0464766579405} O5 29 0.0 1
1 {} {0.263286263042 0.59376615063 0.105941003401} H4 30 0.0 1
8 {} {0.12374790925 0.602954405866 0.77606906974} O6 31 0.0 1
1 {} {0.0751648618138 0.624495229052 0.710519920361} H5 32 0.0 1
8 {} {0.334336936016 0.177419500628 0.0410495396979} O7 33 0.0 1
1 {} {0.933400884777 0.173905904471 0.101106870583} H6 34 0.0 1
8 {} {0.0845123430209 0.179391888276 0.714126762073} O8 35 0.0 1
1 {} {0.184019112684 0.175719553821 0.654304683905} H7 36 0.0 1
14 {} {0.349111445615 0.307642638317 0.0628243248174} Si22 37 0.0 1
14 {} {0.349669791027 0.385024994124 0.443605418837} Si23 38 0.0 1
14 {} {0.599161372252 0.307811498176 0.192634263547} Si24 39 0.0 1
14 {} {0.600228035822 0.383772592788 0.318048969742} Si25 40 0.0 1
14 {} {0.354124396894 0.541707951491 0.434512499028} Si26 41 0.0 1
14 {} {0.606609671817 0.540017411157 0.310546859284} Si27 42 0.0 1
14 {} {0.35265198267 0.458855289358 0.0679098630796} Si28 43 0.0 1
14 {} {0.345241639716 0.229475744204 0.441969081373} Si29 44 0.0 1
14 {} {0.60172273765 0.460094298903 0.19705244425} Si30 45 0.0 1
14 {} {0.595402710225 0.229368063537 0.313927963611} Si31 46 0.0 1
8 {} {0.862725477689 0.59254316964 0.53418678295} O9 47 0.0 1
1 {} {0.947261965917 0.6213669973 0.526519612404} H8 48 0.0 1
8 {} {0.61453520693 0.591076823778 0.211784012356} O10 49 0.0 1
1 {} {0.514391968534 0.59450710597 0.151469126146} H9 50 0.0 1
8 {} {0.834235409435 0.178363082348 0.541015201147} O11 51 0.0 1
1 {} {0.433521720245 0.174682536005 0.600887222884} H10 52 0.0 1
8 {} {0.584561274798 0.177678872603 0.2159156983} O12 53 0.0 1
1 {} {0.683511383795 0.174129941293 0.155735934643} H11 54 0.0 1
14 {} {0.348816251139 0.307771367589 0.564700248588} Si32 55 0.0 1
14 {} {0.350477832322 0.384479266404 0.939818717866} Si33 56 0.0 1
14 {} {0.599133897888 0.308387848286 0.693538414206} Si34 57 0.0 1
14 {} {0.599892751521 0.38645636569 0.812159897697} Si35 58 0.0 1
14 {} {0.350639000809 0.536861047776 0.951691849987} Si36 59 0.0 1
14 {} {0.599357820854 0.539932676687 0.823233959068} Si37 60 0.0 1
14 {} {0.350769576413 0.464123682472 0.561715162415} Si38 61 0.0 1
14 {} {0.345574228227 0.228984297561 0.942719688819} Si39 62 0.0 1
14 {} {0.601130397986 0.464677456503 0.691671517664} Si40 63 0.0 1
14 {} {0.595462782431 0.229710715288 0.81473845574} Si41 64 0.0 1
8 {} {0.861812983198 0.589793588636 0.0437571423366} O13 65 0.0 1
1 {} {0.763162031283 0.59405172498 0.104696216751} H12 66 0.0 1
8 {} {0.596298291197 0.595721262874 0.744265965498} O14 67 0.0 1
14 {} {0.599447996292 0.660154311221 0.744241627996} Si42 68 0.0 1
8 {} {0.834436381426 0.177431065101 0.0409194019595} O15 69 0.0 1
1 {} {0.433357906268 0.173995017413 0.101208031292} H13 70 0.0 1
8 {} {0.584341405988 0.178838869509 0.714493973164} O16 71 0.0 1
1 {} {0.683677711611 0.17543169619 0.654433538028} H14 72 0.0 1
7 {} {0.450272676929 0.686138115885 0.643818869761} N 73 0.0 1
1 {} {0.439172359462 0.750842844544 0.652304913302} H16 74 0.0 1
9 {} {0.794564060837 0.678955016443 0.720081422059} F4 75 0.0 1
9 {} {0.291983651419 0.677648174168 0.381818436594} F5 76 0.0 1
9 {} {0.547224090959 0.680361211111 0.878269523576} F3 77 0.0 1
9 {} {0.133868311954 0.667037865104 0.574284169312} F1 78 0.0 1
9 {} {0.434594303868 0.788830616346 0.661349615731} F2 79 0.0 1
9 {} {0.569745298007 0.692042206227 0.488274079207} F6 80 0.0 1
@end
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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
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end