iterations/neb0_image04_iter8.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848463406874 0.307194174439 0.0629628601992} Si1 1 0.0 1
14 {} {0.848918243543 0.385171599497 0.444530386524} Si2 2 0.0 1
14 {} {0.0983341097159 0.307084232493 0.192902958786} Si3 3 0.0 1
14 {} {0.0986712050241 0.383188301215 0.317867814441} Si4 4 0.0 1
14 {} {0.856445112758 0.541347031103 0.436087571282} Si5 5 0.0 1
14 {} {0.103160261005 0.53731044157 0.307070820651} Si6 6 0.0 1
14 {} {0.848184449398 0.458432861936 0.0657551289366} Si7 7 0.0 1
14 {} {0.844823030257 0.229323406498 0.442117278835} Si8 8 0.0 1
14 {} {0.0991266885443 0.45833253183 0.192629382835} Si9 9 0.0 1
14 {} {0.0947520056027 0.228623286193 0.313989844409} Si10 10 0.0 1
8 {} {0.346967674685 0.592032271081 0.523350401214} O1 11 0.0 1
14 {} {0.342495589245 0.656650111698 0.524401636365} Si11 12 0.0 1
8 {} {0.112270270875 0.589574795405 0.211113245877} O2 13 0.0 1
1 {} {0.0122714626766 0.593621222981 0.151036380236} H1 14 0.0 1
8 {} {0.333867995277 0.177833447616 0.541069460752} O3 15 0.0 1
1 {} {0.932999061052 0.174840177973 0.601611425632} H2 16 0.0 1
8 {} {0.0836873594307 0.176979989805 0.216029531038} O4 17 0.0 1
1 {} {0.182661325171 0.173425481303 0.155859999148} H3 18 0.0 1
14 {} {0.848664013818 0.307726404143 0.564525989365} Si12 19 0.0 1
14 {} {0.849211845732 0.383736608156 0.938972458754} Si13 20 0.0 1
14 {} {0.0985314751109 0.308293061501 0.693845915125} Si14 21 0.0 1
14 {} {0.0996235087789 0.386531134092 0.812460064465} Si15 22 0.0 1
14 {} {0.851004218454 0.53694677354 0.949732883949} Si16 23 0.0 1
14 {} {0.0994480724535 0.539643912578 0.824117155176} Si17 24 0.0 1
14 {} {0.850438917415 0.464086449357 0.56178667185} Si18 25 0.0 1
14 {} {0.844842416384 0.228564339932 0.942709843996} Si19 26 0.0 1
14 {} {0.099717577263 0.464971495822 0.691964559629} Si20 27 0.0 1
14 {} {0.0948923385948 0.229511046954 0.81495690236} Si21 28 0.0 1
8 {} {0.361784519003 0.589019004824 0.0463319673107} O5 29 0.0 1
1 {} {0.261997091657 0.593569731669 0.106515465085} H4 30 0.0 1
8 {} {0.11971883776 0.596921507857 0.75979885766} O6 31 0.0 1
1 {} {0.0434856396159 0.627737515383 0.721929488474} H5 32 0.0 1
8 {} {0.333788063815 0.177031250237 0.0410745082853} O7 33 0.0 1
1 {} {0.93282963789 0.173550232592 0.101291146175} H6 34 0.0 1
8 {} {0.0839982672713 0.17875035407 0.714555795047} O8 35 0.0 1
1 {} {0.183376680406 0.175165765911 0.654572978545} H7 36 0.0 1
14 {} {0.348352347323 0.30718325391 0.0630506505285} Si22 37 0.0 1
14 {} {0.349218664265 0.384723501621 0.443984647006} Si23 38 0.0 1
14 {} {0.598458490705 0.307234910725 0.192774437386} Si24 39 0.0 1
14 {} {0.599343339934 0.383387529331 0.317728683477} Si25 40 0.0 1
14 {} {0.352956169325 0.538819991554 0.433357803078} Si26 41 0.0 1
14 {} {0.605781723839 0.539225662901 0.309975048087} Si27 42 0.0 1
14 {} {0.35092651636 0.458273478351 0.0669256908659} Si28 43 0.0 1
14 {} {0.344786405432 0.229095990076 0.44203602732} Si29 44 0.0 1
14 {} {0.600532181744 0.45947542098 0.195737597107} Si30 45 0.0 1
14 {} {0.594838296614 0.228738602719 0.313915206015} Si31 46 0.0 1
8 {} {0.854131675832 0.594150489329 0.526531133041} O9 47 0.0 1
1 {} {0.945598379318 0.621289508625 0.525578457349} H8 48 0.0 1
8 {} {0.615475212141 0.589741488978 0.209279316555} O10 49 0.0 1
1 {} {0.513527124788 0.593974826335 0.150729931945} H9 50 0.0 1
8 {} {0.833776037786 0.178151424515 0.541404804181} O11 51 0.0 1
1 {} {0.432940454771 0.174494652368 0.601353660369} H10 52 0.0 1
8 {} {0.58399093717 0.177113337727 0.21589425614} O12 53 0.0 1
1 {} {0.682905812426 0.173571944947 0.155649136524} H11 54 0.0 1
14 {} {0.348277891134 0.307450298455 0.564471414485} Si32 55 0.0 1
14 {} {0.349682541047 0.383770062842 0.939323068492} Si33 56 0.0 1
14 {} {0.598434677011 0.307935142641 0.693389435105} Si34 57 0.0 1
14 {} {0.599409436554 0.385862459723 0.812281563538} Si35 58 0.0 1
14 {} {0.350056075343 0.536715043237 0.951318644348} Si36 59 0.0 1
14 {} {0.598524911287 0.53990792095 0.822380459179} Si37 60 0.0 1
14 {} {0.350067920419 0.463144576876 0.562440199473} Si38 61 0.0 1
14 {} {0.344822925771 0.228561397598 0.942814735199} Si39 62 0.0 1
14 {} {0.60033083657 0.46415790019 0.691775636418} Si40 63 0.0 1
14 {} {0.594782718504 0.229324948283 0.814916351471} Si41 64 0.0 1
8 {} {0.862013157006 0.589557191442 0.0441079879226} O13 65 0.0 1
1 {} {0.762614077522 0.593561229322 0.105037316387} H12 66 0.0 1
8 {} {0.592829744629 0.595340605234 0.742561859208} O14 67 0.0 1
14 {} {0.601509317217 0.659979935028 0.741676675151} Si42 68 0.0 1
8 {} {0.833944119406 0.177046441677 0.0410030398261} O15 69 0.0 1
1 {} {0.432806624502 0.17351620776 0.101225881577} H13 70 0.0 1
8 {} {0.583818007722 0.178480267833 0.714755112257} O16 71 0.0 1
1 {} {0.683129827976 0.175060078562 0.654647367063} H14 72 0.0 1
7 {} {0.464403255223 0.686155125834 0.634763724518} N 73 0.0 1
1 {} {0.450327011388 0.737670007932 0.643458614102} H16 74 0.0 1
9 {} {0.801213314949 0.675406276026 0.72129807665} F4 75 0.0 1
9 {} {0.349794476149 0.681211888024 0.386315520689} F5 76 0.0 1
9 {} {0.553185929211 0.680672236171 0.875936606278} F3 77 0.0 1
9 {} {0.14243536771 0.667446940876 0.556841541475} F1 78 0.0 1
9 {} {0.428126241981 0.790406793 0.665690996305} F2 79 0.0 1
9 {} {0.566510134389 0.744725367594 0.52238423104} 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
@Columns AsymmetricBond
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