iterations/neb0_image09_iter17.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849572733761 0.308076261761 0.0623475775463} Si1 1 0.0 1
14 {} {0.850262341347 0.385386403223 0.444262657208} Si2 2 0.0 1
14 {} {0.0995180937429 0.307729278649 0.19233400679} Si3 3 0.0 1
14 {} {0.0997344173065 0.383674927411 0.317578799972} Si4 4 0.0 1
14 {} {0.860742843069 0.54321799216 0.4396044098} Si5 5 0.0 1
14 {} {0.102906055253 0.537739617436 0.304605780418} Si6 6 0.0 1
14 {} {0.84682368118 0.45927770407 0.0667567012207} Si7 7 0.0 1
14 {} {0.845968338609 0.230124961928 0.442246476447} Si8 8 0.0 1
14 {} {0.0992939795907 0.45870953529 0.191943250145} Si9 9 0.0 1
14 {} {0.0956751606098 0.229322206131 0.313597676642} Si10 10 0.0 1
8 {} {0.325377591624 0.59046331765 0.527917319078} O1 11 0.0 1
14 {} {0.34689455274 0.657871513679 0.518659108135} Si11 12 0.0 1
8 {} {0.113249442033 0.58956467756 0.208387955611} O2 13 0.0 1
1 {} {0.0131868354356 0.594438730939 0.148746142014} H1 14 0.0 1
8 {} {0.334837797299 0.178091990407 0.540226220112} O3 15 0.0 1
1 {} {0.933725964068 0.175385210111 0.600926651845} H2 16 0.0 1
8 {} {0.0845590563477 0.17755768518 0.215928921779} O4 17 0.0 1
1 {} {0.183555339436 0.174019138524 0.155810277766} H3 18 0.0 1
14 {} {0.850296155042 0.308364218208 0.565122632007} Si12 19 0.0 1
14 {} {0.849329654932 0.384850858442 0.938978042919} Si13 20 0.0 1
14 {} {0.0998669460678 0.309765614366 0.694822884325} Si14 21 0.0 1
14 {} {0.100777253198 0.388437238541 0.813215715653} Si15 22 0.0 1
14 {} {0.852571012367 0.537680235274 0.95083956283} Si16 23 0.0 1
14 {} {0.104291088404 0.542684188332 0.820967163901} Si17 24 0.0 1
14 {} {0.851422934993 0.464512832089 0.559988602079} Si18 25 0.0 1
14 {} {0.845974487331 0.229372811008 0.942493987117} Si19 26 0.0 1
14 {} {0.101412535369 0.466562696847 0.690059738858} Si20 27 0.0 1
14 {} {0.0961403385952 0.230610396734 0.814928753039} Si21 28 0.0 1
8 {} {0.363603635456 0.589621818342 0.0466676815462} O5 29 0.0 1
1 {} {0.263420633925 0.594219480346 0.10710610174} H4 30 0.0 1
8 {} {0.109355416455 0.604134765763 0.780924996255} O6 31 0.0 1
1 {} {0.107754151979 0.626982788309 0.705842664734} H5 32 0.0 1
8 {} {0.334884548301 0.177899720638 0.0410517607107} O7 33 0.0 1
1 {} {0.933869811022 0.174226916857 0.100993130409} H6 34 0.0 1
8 {} {0.0850587424331 0.180099563443 0.713806705283} O8 35 0.0 1
1 {} {0.184593095336 0.176215978455 0.654062410503} H7 36 0.0 1
14 {} {0.349675540363 0.308107896847 0.062506644965} Si22 37 0.0 1
14 {} {0.350347524518 0.384665548515 0.443319930663} Si23 38 0.0 1
14 {} {0.599702593295 0.308346711517 0.192340457202} Si24 39 0.0 1
14 {} {0.600811496546 0.384374523135 0.317889243} Si25 40 0.0 1
14 {} {0.349145493186 0.540183699371 0.435504867724} Si26 41 0.0 1
14 {} {0.60679514915 0.542965789223 0.313634621458} Si27 42 0.0 1
14 {} {0.354558011813 0.45902554765 0.0692350325696} Si28 43 0.0 1
14 {} {0.345487584005 0.229723198089 0.442139335201} Si29 44 0.0 1
14 {} {0.602295684638 0.46189378096 0.200755208888} Si30 45 0.0 1
14 {} {0.595805121293 0.229890269909 0.313890996217} Si31 46 0.0 1
8 {} {0.874066385069 0.591031831162 0.540711545744} O9 47 0.0 1
1 {} {0.953729693081 0.621602519836 0.535848189064} H8 48 0.0 1
8 {} {0.61753317556 0.591395975232 0.208696998208} O10 49 0.0 1
1 {} {0.515423372972 0.595799459468 0.15046859898} H9 50 0.0 1
8 {} {0.834575981762 0.178644921229 0.540712851112} O11 51 0.0 1
1 {} {0.433808689844 0.174764506538 0.600522708633} H10 52 0.0 1
8 {} {0.585046546297 0.178228147522 0.215900766479} O12 53 0.0 1
1 {} {0.684033261045 0.174585271862 0.155794949204} H11 54 0.0 1
14 {} {0.349068826329 0.30787902798 0.564874658485} Si32 55 0.0 1
14 {} {0.351620145171 0.384999850858 0.939642675723} Si33 56 0.0 1
14 {} {0.599543050006 0.308817171656 0.693495626513} Si34 57 0.0 1
14 {} {0.600392205141 0.387005569138 0.811908086721} Si35 58 0.0 1
14 {} {0.35451162243 0.537209400885 0.953654125679} Si36 59 0.0 1
14 {} {0.601228667731 0.541659297564 0.818659355206} Si37 60 0.0 1
14 {} {0.35171835776 0.463134664385 0.560485243787} Si38 61 0.0 1
14 {} {0.346213471653 0.229393107689 0.942663175953} Si39 62 0.0 1
14 {} {0.601618852689 0.465104884731 0.690491936738} Si40 63 0.0 1
14 {} {0.595990379165 0.230108269864 0.814610738269} Si41 64 0.0 1
8 {} {0.861948940916 0.590269146589 0.0434747228974} O13 65 0.0 1
1 {} {0.763323326836 0.594372280343 0.105686454511} H12 66 0.0 1
8 {} {0.595622605668 0.596963131828 0.742819006023} O14 67 0.0 1
14 {} {0.593575405363 0.662485692423 0.742576147765} Si42 68 0.0 1
8 {} {0.834881959099 0.17787875492 0.0408757575361} O15 69 0.0 1
1 {} {0.433905716163 0.174393504398 0.10117425597} H13 70 0.0 1
8 {} {0.584747831303 0.179325141699 0.714255465572} O16 71 0.0 1
1 {} {0.684087030614 0.175789886571 0.654238123176} H14 72 0.0 1
7 {} {0.450071559217 0.688205610112 0.641086753916} N 73 0.0 1
1 {} {0.441920788286 0.751800862017 0.646523510485} H16 74 0.0 1
9 {} {0.790614186877 0.680827786897 0.721443061499} F4 75 0.0 1
9 {} {0.266915453069 0.682462003907 0.393183458725} F5 76 0.0 1
9 {} {0.539990128297 0.6802674048 0.878856876233} F3 77 0.0 1
9 {} {0.138883893453 0.662990090238 0.587763679583} F1 78 0.0 1
9 {} {0.436333697728 0.790826139775 0.662322324182} F2 79 0.0 1
9 {} {0.553966601374 0.658142753915 0.453860703138} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end