iterations/neb0_image02_iter7.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848023954637 0.306840156851 0.0632641974816} Si1 1 0.0 1
14 {} {0.848369907121 0.385075116021 0.444626887696} Si2 2 0.0 1
14 {} {0.0978506998894 0.306823227502 0.193130387622} Si3 3 0.0 1
14 {} {0.0982611774245 0.383001162714 0.318015305164} Si4 4 0.0 1
14 {} {0.854629258999 0.540901817215 0.435253177099} Si5 5 0.0 1
14 {} {0.103296237941 0.537157845576 0.308003514762} Si6 6 0.0 1
14 {} {0.848853392962 0.45806399402 0.0653559961267} Si7 7 0.0 1
14 {} {0.844350682044 0.228999128142 0.442036067837} Si8 8 0.0 1
14 {} {0.0990431324247 0.458184177998 0.192961372557} Si9 9 0.0 1
14 {} {0.0943673993762 0.228351111553 0.314177373325} Si10 10 0.0 1
8 {} {0.356020018193 0.592495800049 0.520261334731} O1 11 0.0 1
14 {} {0.348384588649 0.657008958956 0.522832239973} Si11 12 0.0 1
8 {} {0.111842845951 0.589525255715 0.21224341789} O2 13 0.0 1
1 {} {0.0119349702266 0.59327537123 0.152058971829} H1 14 0.0 1
8 {} {0.333457048324 0.177678643517 0.541438442231} O3 15 0.0 1
1 {} {0.932708442552 0.174631760727 0.601906674819} H2 16 0.0 1
8 {} {0.0833253265779 0.176696233659 0.216050438805} O4 17 0.0 1
1 {} {0.182306909836 0.173191596536 0.155873735618} H3 18 0.0 1
14 {} {0.847969054573 0.307450593418 0.564288440691} Si12 19 0.0 1
14 {} {0.849141313606 0.383256696052 0.938961745923} Si13 20 0.0 1
14 {} {0.0979731280566 0.307688639564 0.693376072214} Si14 21 0.0 1
14 {} {0.0991423108147 0.385715596392 0.812166236654} Si15 22 0.0 1
14 {} {0.850216974414 0.536691418303 0.949416906555} Si16 23 0.0 1
14 {} {0.0985318044069 0.54038944939 0.822751750939} Si17 24 0.0 1
14 {} {0.849950779631 0.463951709052 0.562495269927} Si18 25 0.0 1
14 {} {0.844355028003 0.228257943331 0.942782951049} Si19 26 0.0 1
14 {} {0.0990979152319 0.464322347431 0.692619300036} Si20 27 0.0 1
14 {} {0.0943624010035 0.229082138089 0.815022099013} Si21 28 0.0 1
8 {} {0.360920119263 0.588734796014 0.0461106332878} O5 29 0.0 1
1 {} {0.261416922036 0.593296264601 0.106312322181} H4 30 0.0 1
8 {} {0.115346525092 0.595310642156 0.748814905899} O6 31 0.0 1
1 {} {0.0245662262116 0.624580226244 0.733155971436} H5 32 0.0 1
8 {} {0.33332833793 0.17662813266 0.0411028375144} O7 33 0.0 1
1 {} {0.932415450613 0.173280966119 0.101426822587} H6 34 0.0 1
8 {} {0.083543530282 0.17815829225 0.71484507643} O8 35 0.0 1
1 {} {0.182890571564 0.174744120528 0.654780437089} H7 36 0.0 1
14 {} {0.347811796395 0.306805537199 0.0633059423231} Si22 37 0.0 1
14 {} {0.348696257172 0.384746013463 0.444233336747} Si23 38 0.0 1
14 {} {0.597951917123 0.306774123528 0.192915421875} Si24 39 0.0 1
14 {} {0.59876587442 0.382969609204 0.317713506294} Si25 40 0.0 1
14 {} {0.354509403831 0.538874190948 0.433349205049} Si26 41 0.0 1
14 {} {0.60544411767 0.537726719102 0.308170227616} Si27 42 0.0 1
14 {} {0.349387434128 0.457950096963 0.0660150258244} Si28 43 0.0 1
14 {} {0.344472345206 0.228861187659 0.441988950046} Si29 44 0.0 1
14 {} {0.599842638005 0.458449205425 0.193625691484} Si30 45 0.0 1
14 {} {0.59443569039 0.228283944144 0.313951375258} Si31 46 0.0 1
8 {} {0.846494968832 0.59516194121 0.520033527944} O9 47 0.0 1
1 {} {0.941663529525 0.621018231726 0.521389695331} H8 48 0.0 1
8 {} {0.614509173977 0.588993162609 0.209638271003} O10 49 0.0 1
1 {} {0.512825626288 0.593205998801 0.151001005801} H9 50 0.0 1
8 {} {0.833444782125 0.177900117936 0.541706568173} O11 51 0.0 1
1 {} {0.432594754318 0.174399864982 0.601704106531} H10 52 0.0 1
8 {} {0.583561718884 0.176607115328 0.215872629214} O12 53 0.0 1
1 {} {0.68244898637 0.173164162992 0.155573729317} H11 54 0.0 1
14 {} {0.347950489996 0.307264028984 0.564313046594} Si32 55 0.0 1
14 {} {0.348839924518 0.383244880319 0.939176511978} Si33 56 0.0 1
14 {} {0.597971486264 0.307566647224 0.693322783419} Si34 57 0.0 1
14 {} {0.599014877919 0.385407078899 0.812485180396} Si35 58 0.0 1
14 {} {0.348374818836 0.536567363994 0.950507601475} Si36 59 0.0 1
14 {} {0.597629058357 0.539312723768 0.823530187378} Si37 60 0.0 1
14 {} {0.349489464682 0.46318698099 0.563178796598} Si38 61 0.0 1
14 {} {0.344252884513 0.228236272011 0.942852907853} Si39 62 0.0 1
14 {} {0.599850274252 0.463748331709 0.692346727304} Si40 63 0.0 1
14 {} {0.594288827325 0.229021986907 0.815076599478} Si41 64 0.0 1
8 {} {0.86201129235 0.589239748473 0.0442716117198} O13 65 0.0 1
1 {} {0.762250414087 0.593221160849 0.104843683996} H12 66 0.0 1
8 {} {0.592061303517 0.594401184156 0.742818778346} O14 67 0.0 1
14 {} {0.601818978624 0.659025067499 0.740264296205} Si42 68 0.0 1
8 {} {0.833562159562 0.17666160587 0.0410742369903} O15 69 0.0 1
1 {} {0.432360748809 0.173166824196 0.101262942662} H13 70 0.0 1
8 {} {0.583427854948 0.178089960258 0.714943109054} O16 71 0.0 1
1 {} {0.682746606678 0.174768665675 0.654809489425} H14 72 0.0 1
7 {} {0.468391596371 0.686306938481 0.633757469744} N 73 0.0 1
1 {} {0.456589915627 0.7287418011 0.641000796668} H16 74 0.0 1
9 {} {0.805601873269 0.673211416629 0.721293836025} F4 75 0.0 1
9 {} {0.376161871567 0.680800598967 0.386199927598} F5 76 0.0 1
9 {} {0.55909249666 0.680890734469 0.875379791551} F3 77 0.0 1
9 {} {0.144384975401 0.66937022903 0.543983575847} F1 78 0.0 1
9 {} {0.42496479885 0.792891308908 0.666281868191} F2 79 0.0 1
9 {} {0.571898281681 0.778758217167 0.5531680443} F6 80 0.0 1
@end
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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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@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end