iterations/neb0_image07_iter13.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 {} {0.849120613018 0.307706633935 0.0627524729328} Si1 1 0.0 1
14 {} {0.849720747343 0.385292482228 0.444435227174} Si2 2 0.0 1
14 {} {0.0990380345294 0.307463913657 0.192436198116} Si3 3 0.0 1
14 {} {0.0992188952894 0.383477366613 0.317622311043} Si4 4 0.0 1
14 {} {0.859169146661 0.542202716076 0.437355573086} Si5 5 0.0 1
14 {} {0.10281307837 0.537575129194 0.305977836026} Si6 6 0.0 1
14 {} {0.847300476986 0.459014411817 0.066420886492} Si7 7 0.0 1
14 {} {0.84547422581 0.22979524813 0.442069187194} Si8 8 0.0 1
14 {} {0.0992879015721 0.458546176294 0.192090728337} Si9 9 0.0 1
14 {} {0.0952721526137 0.229041560855 0.313896265377} Si10 10 0.0 1
8 {} {0.341324407279 0.592351548861 0.524313334133} O1 11 0.0 1
14 {} {0.337465292417 0.659119726596 0.521388757436} Si11 12 0.0 1
8 {} {0.112862555465 0.589618744516 0.209792986418} O2 13 0.0 1
1 {} {0.0127479620017 0.594015178911 0.1496604227} H1 14 0.0 1
8 {} {0.334436740964 0.177993624423 0.540586314113} O3 15 0.0 1
1 {} {0.933431863078 0.175171688324 0.60121120602} H2 16 0.0 1
8 {} {0.0841735431031 0.177306300017 0.215963931564} O4 17 0.0 1
1 {} {0.183187656064 0.173788294539 0.155828403477} H3 18 0.0 1
14 {} {0.849663491171 0.308079024082 0.565000793618} Si12 19 0.0 1
14 {} {0.849315749708 0.384411495231 0.939025956535} Si13 20 0.0 1
14 {} {0.09932850361 0.309149774315 0.694307646555} Si14 21 0.0 1
14 {} {0.100286659023 0.387617374393 0.812839745055} Si15 22 0.0 1
14 {} {0.851464208247 0.537283685766 0.949595598579} Si16 23 0.0 1
14 {} {0.101727514615 0.539992959254 0.824645096203} Si17 24 0.0 1
14 {} {0.851053308543 0.464269382515 0.560877505924} Si18 25 0.0 1
14 {} {0.84550332817 0.229031500032 0.942490348308} Si19 26 0.0 1
14 {} {0.10053142403 0.465746230243 0.690615821784} Si20 27 0.0 1
14 {} {0.0956228437542 0.230152759096 0.815027082697} Si21 28 0.0 1
8 {} {0.3632488018 0.589394363149 0.0465080997123} O5 29 0.0 1
1 {} {0.262756541674 0.593887867312 0.10668962867} H4 30 0.0 1
8 {} {0.114472082247 0.60309105667 0.773517832519} O6 31 0.0 1
1 {} {0.0817477322903 0.62703670221 0.710102234394} H5 32 0.0 1
8 {} {0.334402298185 0.177517044434 0.0410721974175} O7 33 0.0 1
1 {} {0.933441185115 0.173959038112 0.101117019151} H6 34 0.0 1
8 {} {0.0845929906307 0.179513818821 0.714102109483} O8 35 0.0 1
1 {} {0.1840882079 0.17579029493 0.654268775638} H7 36 0.0 1
14 {} {0.349150691449 0.307725349405 0.0628894428182} Si22 37 0.0 1
14 {} {0.349847933947 0.384710324028 0.443534200933} Si23 38 0.0 1
14 {} {0.599202495866 0.307905651648 0.192374666967} Si24 39 0.0 1
14 {} {0.600257117043 0.384002061616 0.317808484148} Si25 40 0.0 1
14 {} {0.350954491843 0.539317545323 0.43322485416} Si26 41 0.0 1
14 {} {0.606759963201 0.540982018645 0.312062007304} Si27 42 0.0 1
14 {} {0.353140723923 0.458805098322 0.0683256394621} Si28 43 0.0 1
14 {} {0.34521908174 0.229468382796 0.441912541895} Si29 44 0.0 1
14 {} {0.601456004872 0.460799527678 0.198568804332} Si30 45 0.0 1
14 {} {0.595411255896 0.22941142386 0.314065928112} Si31 46 0.0 1
8 {} {0.864549261956 0.592547506818 0.535225721263} O9 47 0.0 1
1 {} {0.950493258525 0.621413848755 0.530722595987} H8 48 0.0 1
8 {} {0.616162923498 0.590950067594 0.20982319559} O10 49 0.0 1
1 {} {0.514420574319 0.594921116917 0.150388844292} H9 50 0.0 1
8 {} {0.834224186689 0.178428053463 0.541010370048} O11 51 0.0 1
1 {} {0.433471023747 0.174666878828 0.600872771393} H10 52 0.0 1
8 {} {0.584583253618 0.177756954031 0.215888569524} O12 53 0.0 1
1 {} {0.683569541158 0.174178612963 0.155738172213} H11 54 0.0 1
14 {} {0.348739473441 0.307723905492 0.56489780563} Si32 55 0.0 1
14 {} {0.350811852462 0.384502395658 0.939561019648} Si33 56 0.0 1
14 {} {0.599131763361 0.308450937576 0.693293506013} Si34 57 0.0 1
14 {} {0.599966426365 0.386536776501 0.812135800434} Si35 58 0.0 1
14 {} {0.352341960651 0.536966845346 0.951788291267} Si36 59 0.0 1
14 {} {0.600180335688 0.540680722305 0.82173431837} Si37 60 0.0 1
14 {} {0.351070704395 0.46312085548 0.561719477784} Si38 61 0.0 1
14 {} {0.345604267531 0.229045061256 0.942630637772} Si39 62 0.0 1
14 {} {0.601072293329 0.464765531464 0.690865559262} Si40 63 0.0 1
14 {} {0.595475051375 0.229788583457 0.81485475014} Si41 64 0.0 1
8 {} {0.862344694362 0.58999281978 0.0436430039585} O13 65 0.0 1
1 {} {0.763083449108 0.593976801019 0.105204516417} H12 66 0.0 1
8 {} {0.593655419176 0.595992169071 0.742440270019} O14 67 0.0 1
14 {} {0.601460690623 0.660293337922 0.744868786623} Si42 68 0.0 1
8 {} {0.834464533684 0.177510068378 0.0409397132448} O15 69 0.0 1
1 {} {0.433451157424 0.174042978956 0.101197094167} H13 70 0.0 1
8 {} {0.58434772272 0.17895530159 0.714453899785} O16 71 0.0 1
1 {} {0.68370027749 0.175498627696 0.654402233754} H14 72 0.0 1
7 {} {0.453634923654 0.6869859201 0.642885169963} N 73 0.0 1
1 {} {0.442327942412 0.750326003788 0.64824005415} H16 74 0.0 1
9 {} {0.796623124214 0.67912948566 0.720503741984} F4 75 0.0 1
9 {} {0.295348640743 0.679960172172 0.383951345533} F5 76 0.0 1
9 {} {0.544138005465 0.680775654274 0.877860010331} F3 77 0.0 1
9 {} {0.137229433263 0.66528705507 0.576329369702} F1 78 0.0 1
9 {} {0.435143743984 0.786743723262 0.661380875737} F2 79 0.0 1
9 {} {0.568528863857 0.693987038333 0.482427731569} 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
@end
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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