./iterations/neb0_image06_iter70.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 {} {0.849331796238 0.307852011523 0.0634778337125} Si1 1 0.0 1
14 {} {0.84967718013 0.385110303919 0.444393343505} Si2 2 0.0 1
14 {} {0.0993587148874 0.307616553807 0.192672700184} Si3 3 0.0 1
14 {} {0.0991216791862 0.383625156265 0.318789688209} Si4 4 0.0 1
14 {} {0.856588936485 0.53965549111 0.436932213627} Si5 5 0.0 1
14 {} {0.102284524896 0.537000285579 0.307229172209} Si6 6 0.0 1
14 {} {0.851193027009 0.459290522171 0.0637113446599} Si7 7 0.0 1
14 {} {0.84546821564 0.229834067169 0.442036529223} Si8 8 0.0 1
14 {} {0.0991039567856 0.458440955934 0.191703167388} Si9 9 0.0 1
14 {} {0.0953294401597 0.229206083471 0.314177693258} Si10 10 0.0 1
8 {} {0.346341231768 0.593717007867 0.514231323201} O1 11 0.0 1
14 {} {0.319433551703 0.656037513265 0.522010715312} Si11 12 0.0 1
8 {} {0.110046011908 0.590029367548 0.212371462602} O2 13 0.0 1
1 {} {0.0114601961622 0.593347616708 0.15105297333} H1 14 0.0 1
8 {} {0.334766581415 0.178468271802 0.540752376965} O3 15 0.0 1
1 {} {0.933588493885 0.175307944876 0.601321736566} H2 16 0.0 1
8 {} {0.0844958697795 0.177376760125 0.21619569643} O4 17 0.0 1
1 {} {0.183242075378 0.1739550224 0.155870722262} H3 18 0.0 1
14 {} {0.849715986701 0.307994766379 0.565453957926} Si12 19 0.0 1
14 {} {0.850342152931 0.384228839435 0.937879827967} Si13 20 0.0 1
14 {} {0.0997622487622 0.309236738739 0.69363346117} Si14 21 0.0 1
14 {} {0.100048207827 0.387455076194 0.812449589768} Si15 22 0.0 1
14 {} {0.852381992468 0.538443718258 0.947667841756} Si16 23 0.0 1
14 {} {0.10781126295 0.541462779705 0.828387850129} Si17 24 0.0 1
14 {} {0.8509871143 0.463378729977 0.564175736497} Si18 25 0.0 1
14 {} {0.845561351102 0.229169931256 0.942436333382} Si19 26 0.0 1
14 {} {0.0996991024557 0.466217196109 0.693468107762} Si20 27 0.0 1
14 {} {0.0957664579259 0.23033212816 0.814991774957} Si21 28 0.0 1
8 {} {0.365693887897 0.58914936925 0.0480775214831} O5 29 0.0 1
1 {} {0.263955240423 0.5939325932 0.105901909434} H4 30 0.0 1
8 {} {0.140282171096 0.599824425936 0.762224241856} O6 31 0.0 1
1 {} {0.0425937004658 0.618855353238 0.725260000642} H5 32 0.0 1
8 {} {0.334597743741 0.177393609893 0.0409405434793} O7 33 0.0 1
1 {} {0.933454356251 0.174049764139 0.10105345732} H6 34 0.0 1
8 {} {0.0848298729163 0.179432955263 0.714450215638} O8 35 0.0 1
1 {} {0.18408355388 0.175900668137 0.654410309515} H7 36 0.0 1
14 {} {0.349255282886 0.307609494686 0.0634779803245} Si22 37 0.0 1
14 {} {0.349511478242 0.38539686924 0.443634626622} Si23 38 0.0 1
14 {} {0.599193005899 0.30800392516 0.192855130237} Si24 39 0.0 1
14 {} {0.600269985618 0.384140462572 0.318904023896} Si25 40 0.0 1
14 {} {0.35368914393 0.538077595825 0.430384411298} Si26 41 0.0 1
14 {} {0.608195544697 0.538174877927 0.309187414234} Si27 42 0.0 1
14 {} {0.352328219016 0.45780412047 0.0693512118478} Si28 43 0.0 1
14 {} {0.345261353357 0.22995436986 0.441853579772} Si29 44 0.0 1
14 {} {0.604225849067 0.459080896185 0.192516051073} Si30 45 0.0 1
14 {} {0.595381637337 0.229435884162 0.314230194951} Si31 46 0.0 1
8 {} {0.858552774557 0.591358070079 0.533583188912} O9 47 0.0 1
1 {} {0.930508389054 0.622031999065 0.513986776523} H8 48 0.0 1
8 {} {0.61373064761 0.590975534061 0.213960000795} O10 49 0.0 1
1 {} {0.513493435346 0.593829103396 0.153271809977} H9 50 0.0 1
8 {} {0.834611401397 0.178332697357 0.540929204396} O11 51 0.0 1
1 {} {0.433842990314 0.175089080288 0.600909054476} H10 52 0.0 1
8 {} {0.584800628593 0.177660671898 0.216055649673} O12 53 0.0 1
1 {} {0.683561440335 0.174284370256 0.155712698316} H11 54 0.0 1
14 {} {0.348917794024 0.308205923328 0.564731393044} Si32 55 0.0 1
14 {} {0.349421901515 0.384080681199 0.938782331221} Si33 56 0.0 1
14 {} {0.598905009791 0.30841490271 0.692850320415} Si34 57 0.0 1
14 {} {0.599533488824 0.386151403132 0.813262888318} Si35 58 0.0 1
14 {} {0.355322238238 0.536037177175 0.953818335048} Si36 59 0.0 1
14 {} {0.600376394688 0.539234594858 0.82438285565} Si37 60 0.0 1
14 {} {0.348958249655 0.463406975083 0.564706536467} Si38 61 0.0 1
14 {} {0.345576132854 0.229060487769 0.942576577304} Si39 62 0.0 1
14 {} {0.600106886688 0.464215611571 0.691546471921} Si40 63 0.0 1
14 {} {0.595405167878 0.229808421377 0.814913296036} Si41 64 0.0 1
8 {} {0.859885974093 0.590757663709 0.0443725503223} O13 65 0.0 1
1 {} {0.760833359959 0.594244740217 0.105450600916} H12 66 0.0 1
8 {} {0.591454380949 0.595908189207 0.742849811562} O14 67 0.0 1
14 {} {0.59966590926 0.658731714188 0.738536945679} Si42 68 0.0 1
8 {} {0.834710138481 0.17744463389 0.040704033211} O15 69 0.0 1
1 {} {0.433395716028 0.174114385295 0.101282776498} H13 70 0.0 1
8 {} {0.584809491943 0.178768093 0.714736965955} O16 71 0.0 1
1 {} {0.68391805252 0.175490571892 0.654490677975} H14 72 0.0 1
7 {} {0.481247771005 0.685990904987 0.613971940671} N 73 0.0 1
1 {} {0.42909767799 0.756571656647 0.657016745596} H16 74 0.0 1
9 {} {0.794780069177 0.678670009851 0.718049492144} F4 75 0.0 1
9 {} {0.323052378983 0.682476865067 0.389646777747} F5 76 0.0 1
9 {} {0.525948827662 0.684310513009 0.861971142229} F3 77 0.0 1
9 {} {0.12874314275 0.66883944036 0.574724436116} F1 78 0.0 1
9 {} {0.42542996724 0.793376435997 0.669094914976} F2 79 0.0 1
9 {} {0.613735497589 0.696552670057 0.519184080775} 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}}}
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@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