iterations/neb0_image09_iter48.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 {} {0.84960035926 0.307946000545 0.0625776177116} Si1 1 0.0 1
14 {} {0.850227464867 0.385266343642 0.444353437023} Si2 2 0.0 1
14 {} {0.0995329095141 0.307642503054 0.192561656667} Si3 3 0.0 1
14 {} {0.0997166814506 0.383590887872 0.317824403697} Si4 4 0.0 1
14 {} {0.860169378321 0.542757613307 0.43962421736} Si5 5 0.0 1
14 {} {0.104242038883 0.537924230957 0.305183673624} Si6 6 0.0 1
14 {} {0.848297341874 0.458952548635 0.0663266701131} Si7 7 0.0 1
14 {} {0.845899240119 0.229980811561 0.442243235801} Si8 8 0.0 1
14 {} {0.0996273792207 0.458717561143 0.192708985136} Si9 9 0.0 1
14 {} {0.0956439329972 0.229199777296 0.313640521071} Si10 10 0.0 1
8 {} {0.337110222552 0.591999772558 0.524050086722} O1 11 0.0 1
14 {} {0.350855741112 0.659333758359 0.517777213715} Si11 12 0.0 1
8 {} {0.112986690311 0.589480138661 0.20839723208} O2 13 0.0 1
1 {} {0.0126526762034 0.59433094321 0.149008641902} H1 14 0.0 1
8 {} {0.334885312021 0.178171182121 0.540358759704} O3 15 0.0 1
1 {} {0.933764235956 0.175304151757 0.600998032783} H2 16 0.0 1
8 {} {0.084589340078 0.177464674358 0.215916596747} O4 17 0.0 1
1 {} {0.183581569782 0.17389652501 0.155798053954} H3 18 0.0 1
14 {} {0.850107142857 0.308204819188 0.565179613669} Si12 19 0.0 1
14 {} {0.849611281941 0.384579383859 0.938818310058} Si13 20 0.0 1
14 {} {0.0999021717938 0.309586562332 0.694627559999} Si14 21 0.0 1
14 {} {0.100678857351 0.388275594922 0.812961969628} Si15 22 0.0 1
14 {} {0.852297238738 0.537611887025 0.951079448455} Si16 23 0.0 1
14 {} {0.103447199815 0.543394615086 0.820641857987} Si17 24 0.0 1
14 {} {0.8512007078 0.464302195346 0.56045779672} Si18 25 0.0 1
14 {} {0.845965792232 0.229286024601 0.942571646346} Si19 26 0.0 1
14 {} {0.101303759789 0.466804888308 0.690479124806} Si20 27 0.0 1
14 {} {0.0961705180519 0.230476267013 0.814957333336} Si21 28 0.0 1
8 {} {0.364034648003 0.589361917573 0.0468357836708} O5 29 0.0 1
1 {} {0.263624914318 0.594166119706 0.106785939253} H4 30 0.0 1
8 {} {0.109635706788 0.604384965847 0.780615660528} O6 31 0.0 1
1 {} {0.110430600604 0.625955943468 0.70284212246} H5 32 0.0 1
8 {} {0.334861883764 0.177784372663 0.0410657126001} O7 33 0.0 1
1 {} {0.933881543566 0.174085000861 0.100979580594} H6 34 0.0 1
8 {} {0.084966218911 0.179960487171 0.713862805561} O8 35 0.0 1
1 {} {0.184527986974 0.176051415572 0.654157433263} H7 36 0.0 1
14 {} {0.349556237924 0.307979832036 0.0626700091891} Si22 37 0.0 1
14 {} {0.350028866173 0.385328641457 0.443876076525} Si23 38 0.0 1
14 {} {0.599607009884 0.308126087074 0.192479273688} Si24 39 0.0 1
14 {} {0.600530936094 0.384019016975 0.3182868322} Si25 40 0.0 1
14 {} {0.352888136762 0.541106241101 0.434608731236} Si26 41 0.0 1
14 {} {0.607887145807 0.541626679301 0.311128571841} Si27 42 0.0 1
14 {} {0.353584862755 0.458846107514 0.0687753726061} Si28 43 0.0 1
14 {} {0.345533342798 0.229727903884 0.442081330118} Si29 44 0.0 1
14 {} {0.602631397846 0.460813545731 0.198676223133} Si30 45 0.0 1
14 {} {0.595810584332 0.229702277432 0.313873739742} Si31 46 0.0 1
8 {} {0.875007124406 0.590902767814 0.539534781018} O9 47 0.0 1
1 {} {0.950562423987 0.622290117029 0.53170861762} H8 48 0.0 1
8 {} {0.616786420736 0.591387283664 0.209943476635} O10 49 0.0 1
1 {} {0.514854069622 0.595609630367 0.151699603006} H9 50 0.0 1
8 {} {0.834623555092 0.178529853489 0.540759121014} O11 51 0.0 1
1 {} {0.433924183284 0.174726280067 0.600567335048} H10 52 0.0 1
8 {} {0.585020956947 0.178067203614 0.215855506718} O12 53 0.0 1
1 {} {0.684006490222 0.174430897075 0.155743515377} H11 54 0.0 1
14 {} {0.349119508853 0.308083096624 0.564655482964} Si32 55 0.0 1
14 {} {0.350967428865 0.384813342308 0.939704433879} Si33 56 0.0 1
14 {} {0.599387017282 0.308723934949 0.69356727523} Si34 57 0.0 1
14 {} {0.600053888899 0.386818275081 0.812319496296} Si35 58 0.0 1
14 {} {0.353781518428 0.537108048649 0.953433534482} Si36 59 0.0 1
14 {} {0.600867666265 0.541706530011 0.818789726741} Si37 60 0.0 1
14 {} {0.351494497001 0.464348546021 0.560263725265} Si38 61 0.0 1
14 {} {0.346224436472 0.229278974257 0.942707352166} Si39 62 0.0 1
14 {} {0.601234695483 0.465044875394 0.690863608344} Si40 63 0.0 1
14 {} {0.595994686603 0.229987493091 0.814605428458} Si41 64 0.0 1
8 {} {0.861357429617 0.590061816006 0.0441597937284} O13 65 0.0 1
1 {} {0.762480479449 0.594651961555 0.105674989888} H12 66 0.0 1
8 {} {0.595073051076 0.59722365407 0.744175448693} O14 67 0.0 1
14 {} {0.588549431668 0.662857892359 0.745126381819} Si42 68 0.0 1
8 {} {0.834875379206 0.177782121741 0.0408969547703} O15 69 0.0 1
1 {} {0.433848540565 0.174249816939 0.101212156995} H13 70 0.0 1
8 {} {0.584793684514 0.179191959751 0.714299192498} O16 71 0.0 1
1 {} {0.684115374463 0.175604997259 0.65428561545} H14 72 0.0 1
7 {} {0.443375322306 0.689074244308 0.645829538041} N 73 0.0 1
1 {} {0.438302214099 0.752724421423 0.652795085979} H16 74 0.0 1
9 {} {0.784782007005 0.680668635876 0.719524209038} F4 75 0.0 1
9 {} {0.265990745737 0.682789061758 0.392211469923} F5 76 0.0 1
9 {} {0.545751629337 0.67928127444 0.884295358588} F3 77 0.0 1
9 {} {0.141086569217 0.662001155053 0.585739936057} F1 78 0.0 1
9 {} {0.436625429767 0.791535022162 0.659787684402} F2 79 0.0 1
9 {} {0.553035619982 0.659370895275 0.452790645346} 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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@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