iterations/neb0_image05_iter25.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848608630208 0.307312663132 0.063155818984} Si1 1 0.0 1
14 {} {0.849153204167 0.38516181151 0.444401166769} Si2 2 0.0 1
14 {} {0.0985638213693 0.307117477581 0.192613296811} Si3 3 0.0 1
14 {} {0.0986028217445 0.383306312163 0.31778855412} Si4 4 0.0 1
14 {} {0.856549369423 0.541396500458 0.436418372551} Si5 5 0.0 1
14 {} {0.102986819403 0.537392763435 0.307245765475} Si6 6 0.0 1
14 {} {0.847822976187 0.458601213884 0.066228588287} Si7 7 0.0 1
14 {} {0.845114543033 0.229478271059 0.44202413211} Si8 8 0.0 1
14 {} {0.0993429778859 0.458443781651 0.191833262123} Si9 9 0.0 1
14 {} {0.0949425668302 0.228709843091 0.314050758243} Si10 10 0.0 1
8 {} {0.358071868568 0.594731877816 0.517748331753} O1 11 0.0 1
14 {} {0.322837295962 0.656988756964 0.520703575146} Si11 12 0.0 1
8 {} {0.111896388362 0.589808453929 0.21144976932} O2 13 0.0 1
1 {} {0.0124318989602 0.593483833484 0.150747644848} H1 14 0.0 1
8 {} {0.334056840223 0.177903481038 0.540944413395} O3 15 0.0 1
1 {} {0.933199020469 0.174944738333 0.601483985261} H2 16 0.0 1
8 {} {0.0837429835529 0.17700553678 0.215941136559} O4 17 0.0 1
1 {} {0.182877470821 0.173531322378 0.15583033975} H3 18 0.0 1
14 {} {0.849009036193 0.307794973496 0.564851673622} Si12 19 0.0 1
14 {} {0.849223412721 0.38395020434 0.939057610078} Si13 20 0.0 1
14 {} {0.0987751093949 0.308409768153 0.693873081446} Si14 21 0.0 1
14 {} {0.0996708517493 0.386539734841 0.812855677276} Si15 22 0.0 1
14 {} {0.848159746222 0.537220065789 0.948661673765} Si16 23 0.0 1
14 {} {0.0991655914103 0.542919024565 0.823884259232} Si17 24 0.0 1
14 {} {0.850399493137 0.463994215442 0.562060864104} Si18 25 0.0 1
14 {} {0.84515213592 0.228684686803 0.942509313606} Si19 26 0.0 1
14 {} {0.0991200754619 0.464824574696 0.69133000397} Si20 27 0.0 1
14 {} {0.0952275863747 0.229647354926 0.8150021836} Si21 28 0.0 1
8 {} {0.363221727161 0.588942132561 0.0462486042439} O5 29 0.0 1
1 {} {0.262654875426 0.593506486935 0.105637209452} H4 30 0.0 1
8 {} {0.134317849511 0.600779334843 0.762118982759} O6 31 0.0 1
1 {} {0.0447901664963 0.622917844881 0.724458892484} H5 32 0.0 1
8 {} {0.333875966881 0.177091499813 0.0410873519599} O7 33 0.0 1
1 {} {0.933061672988 0.173650922814 0.10119348172} H6 34 0.0 1
8 {} {0.0840792506598 0.178852729823 0.714376192376} O8 35 0.0 1
1 {} {0.183622998433 0.175316018801 0.654479933022} H7 36 0.0 1
14 {} {0.348674640511 0.307300181881 0.063216061557} Si22 37 0.0 1
14 {} {0.349305520082 0.384876234993 0.44368516126} Si23 38 0.0 1
14 {} {0.598693989855 0.307427078012 0.192673333792} Si24 39 0.0 1
14 {} {0.599723092905 0.383483062413 0.318207718706} Si25 40 0.0 1
14 {} {0.353894748116 0.539674841678 0.432843725327} Si26 41 0.0 1
14 {} {0.606728749309 0.538805495661 0.309413650339} Si27 42 0.0 1
14 {} {0.351653583967 0.458613000801 0.0675295376018} Si28 43 0.0 1
14 {} {0.345026706952 0.229240266453 0.441825991021} Si29 44 0.0 1
14 {} {0.600780252557 0.459272921609 0.195111669323} Si30 45 0.0 1
14 {} {0.595123527698 0.228956502641 0.314092117558} Si31 46 0.0 1
8 {} {0.854039348745 0.593848825998 0.529013398986} O9 47 0.0 1
1 {} {0.944882886471 0.62098177476 0.522715084073} H8 48 0.0 1
8 {} {0.613535155048 0.590544285164 0.212043654468} O10 49 0.0 1
1 {} {0.51371716191 0.593845616323 0.151167861755} H9 50 0.0 1
8 {} {0.833878009157 0.178204886437 0.541311081504} O11 51 0.0 1
1 {} {0.433235763885 0.174568746151 0.601178102493} H10 52 0.0 1
8 {} {0.584093672568 0.177277935458 0.215901534238} O12 53 0.0 1
1 {} {0.683122266568 0.173753619344 0.155711656244} H11 54 0.0 1
14 {} {0.348443251401 0.307561169895 0.564775692878} Si32 55 0.0 1
14 {} {0.34990405946 0.384053258284 0.939585418315} Si33 56 0.0 1
14 {} {0.598732269388 0.308048646049 0.693188017991} Si34 57 0.0 1
14 {} {0.599488914931 0.386059726233 0.812355361712} Si35 58 0.0 1
14 {} {0.348918233054 0.536759352731 0.950318753197} Si36 59 0.0 1
14 {} {0.596950279624 0.539841475726 0.824685577191} Si37 60 0.0 1
14 {} {0.350176660704 0.463433445135 0.563436059892} Si38 61 0.0 1
14 {} {0.345123702466 0.22868126122 0.942659966452} Si39 62 0.0 1
14 {} {0.60071532269 0.464564431298 0.69159148801} Si40 63 0.0 1
14 {} {0.59507320264 0.22942260154 0.814952891272} Si41 64 0.0 1
8 {} {0.862269181827 0.589619940946 0.044031778737} O13 65 0.0 1
1 {} {0.762975136951 0.593713779607 0.104452763649} H12 66 0.0 1
8 {} {0.591177991354 0.596228825706 0.742734867459} O14 67 0.0 1
14 {} {0.607806250815 0.659755717322 0.740506663108} Si42 68 0.0 1
8 {} {0.833990839579 0.17712812533 0.0410112610048} O15 69 0.0 1
1 {} {0.433002035208 0.173667177769 0.101218420422} H13 70 0.0 1
8 {} {0.583918292274 0.178528179666 0.714606412556} O16 71 0.0 1
1 {} {0.683386576331 0.175153344811 0.654571956372} H14 72 0.0 1
7 {} {0.479033986511 0.686155496245 0.618507439036} N 73 0.0 1
1 {} {0.433187744752 0.752671978066 0.654268646111} H16 74 0.0 1
9 {} {0.804912848503 0.677569748341 0.719874805592} F4 75 0.0 1
9 {} {0.343395861882 0.676795643069 0.384132286304} F5 76 0.0 1
9 {} {0.549067768308 0.681022277028 0.872176075571} F3 77 0.0 1
9 {} {0.124368262342 0.669092605974 0.565240824425} F1 78 0.0 1
9 {} {0.422974790748 0.787160604558 0.674805038459} F2 79 0.0 1
9 {} {0.582611062946 0.720710012845 0.522625596047} 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
@data
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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
@data
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@end
@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