iterations/neb0_image09_iter41.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 {} {0.849595891718 0.307932853748 0.0626337200497} Si1 1 0.0 1
14 {} {0.850221220197 0.385253773596 0.444353582726} Si2 2 0.0 1
14 {} {0.0995246396534 0.30762914526 0.192571783765} Si3 3 0.0 1
14 {} {0.0996657154117 0.383580232563 0.317850508692} Si4 4 0.0 1
14 {} {0.859962209093 0.542773267205 0.439733070491} Si5 5 0.0 1
14 {} {0.10460621315 0.537970044038 0.305458946407} Si6 6 0.0 1
14 {} {0.84849524793 0.458905079098 0.0663056018117} Si7 7 0.0 1
14 {} {0.845881065104 0.22995447854 0.442226266748} Si8 8 0.0 1
14 {} {0.099666032227 0.458704379315 0.192778156739} Si9 9 0.0 1
14 {} {0.0956306549934 0.229177370988 0.313651608786} Si10 10 0.0 1
8 {} {0.33949768887 0.592212533958 0.523206914638} O1 11 0.0 1
14 {} {0.349917845846 0.660162885017 0.517995411701} Si11 12 0.0 1
8 {} {0.112947226186 0.589441104591 0.208428470488} O2 13 0.0 1
1 {} {0.0125843292064 0.594329531424 0.149048087353} H1 14 0.0 1
8 {} {0.334889476764 0.178171713612 0.540378082293} O3 15 0.0 1
1 {} {0.933767534215 0.175292993912 0.60101124792} H2 16 0.0 1
8 {} {0.0845920212923 0.177451907314 0.215914662625} O4 17 0.0 1
1 {} {0.18358254802 0.173876092883 0.155794284434} H3 18 0.0 1
14 {} {0.850065756916 0.308178281362 0.565205766999} Si12 19 0.0 1
14 {} {0.849591196173 0.384535870228 0.938829901358} Si13 20 0.0 1
14 {} {0.0998849745369 0.309547345029 0.694573621186} Si14 21 0.0 1
14 {} {0.100643205835 0.388237288945 0.812986584838} Si15 22 0.0 1
14 {} {0.852268893858 0.537575145761 0.951081355253} Si16 23 0.0 1
14 {} {0.103296846331 0.543630435257 0.82052877894} Si17 24 0.0 1
14 {} {0.851144593084 0.464248382624 0.560535095697} Si18 25 0.0 1
14 {} {0.845959911849 0.22927080368 0.942575188832} Si19 26 0.0 1
14 {} {0.101251164531 0.466804886782 0.690505988489} Si20 27 0.0 1
14 {} {0.0961510803863 0.230448787495 0.814977051293} Si21 28 0.0 1
8 {} {0.364092126409 0.589317083953 0.0468469985546} O5 29 0.0 1
1 {} {0.26368761766 0.594147591949 0.106710679814} H4 30 0.0 1
8 {} {0.109595300246 0.604185256101 0.781201450836} O6 31 0.0 1
1 {} {0.110481769387 0.62590564251 0.702020023842} H5 32 0.0 1
8 {} {0.334853116311 0.177768294007 0.0410653400968} O7 33 0.0 1
1 {} {0.9338813016 0.17406207711 0.100980884756} H6 34 0.0 1
8 {} {0.0849451060903 0.179940405545 0.713869252327} O8 35 0.0 1
1 {} {0.184517929272 0.176020940311 0.65416849177} H7 36 0.0 1
14 {} {0.349539068748 0.307966370437 0.06272341638} Si22 37 0.0 1
14 {} {0.349962094236 0.385433301929 0.443874236609} Si23 38 0.0 1
14 {} {0.59959004863 0.308088884581 0.192470409382} Si24 39 0.0 1
14 {} {0.600532541732 0.383961350195 0.318339721969} Si25 40 0.0 1
14 {} {0.353490926366 0.541072611935 0.434025351726} Si26 41 0.0 1
14 {} {0.607861884092 0.541381297432 0.31074015821} Si27 42 0.0 1
14 {} {0.353425130426 0.45882624367 0.0687491746746} Si28 43 0.0 1
14 {} {0.345534421722 0.229709542887 0.442046004814} Si29 44 0.0 1
14 {} {0.602586030281 0.460625641086 0.198395643504} Si30 45 0.0 1
14 {} {0.595818945514 0.229673789061 0.313874527375} Si31 46 0.0 1
8 {} {0.874940066704 0.590823925755 0.539211352225} O9 47 0.0 1
1 {} {0.950300554025 0.622410002301 0.53110594787} H8 48 0.0 1
8 {} {0.616522060828 0.591411788709 0.210306525022} O10 49 0.0 1
1 {} {0.514785371106 0.595557506339 0.151899753656} H9 50 0.0 1
8 {} {0.834627576804 0.178518735495 0.540762907892} O11 51 0.0 1
1 {} {0.433939322482 0.174713563899 0.600581183315} H10 52 0.0 1
8 {} {0.585017150697 0.178049764832 0.215852316114} O12 53 0.0 1
1 {} {0.683996303844 0.174407276465 0.155736683982} H11 54 0.0 1
14 {} {0.349118033976 0.308095331072 0.564678672879} Si32 55 0.0 1
14 {} {0.350883834449 0.384793437073 0.939717426623} Si33 56 0.0 1
14 {} {0.599379035905 0.308705363949 0.693572215765} Si34 57 0.0 1
14 {} {0.600014219916 0.386777759973 0.812419285021} Si35 58 0.0 1
14 {} {0.353634838499 0.537109459546 0.953367092067} Si36 59 0.0 1
14 {} {0.600875138486 0.541817337495 0.818702851304} Si37 60 0.0 1
14 {} {0.351488233901 0.464616326533 0.560202770482} Si38 61 0.0 1
14 {} {0.34623442895 0.229253788478 0.942700400914} Si39 62 0.0 1
14 {} {0.601210947226 0.465007326819 0.690913365229} Si40 63 0.0 1
14 {} {0.595989727926 0.229962196509 0.814609510231} Si41 64 0.0 1
8 {} {0.861281002694 0.590019353484 0.0442231721222} O13 65 0.0 1
1 {} {0.762395445052 0.59469079262 0.105652674276} H12 66 0.0 1
8 {} {0.595219898159 0.597297742936 0.744425523026} O14 67 0.0 1
14 {} {0.588067167444 0.66268482402 0.745748774119} Si42 68 0.0 1
8 {} {0.834871744196 0.177770590482 0.0408996166036} O15 69 0.0 1
1 {} {0.433830615906 0.174228009795 0.101218437974} H13 70 0.0 1
8 {} {0.584790846386 0.179174119778 0.714302462573} O16 71 0.0 1
1 {} {0.684112251964 0.175576107553 0.654289859035} H14 72 0.0 1
7 {} {0.4421116755 0.689371393523 0.647181836801} N 73 0.0 1
1 {} {0.438070750378 0.752835876647 0.653505475026} H16 74 0.0 1
9 {} {0.783938029985 0.680560280765 0.71928007432} F4 75 0.0 1
9 {} {0.265194494109 0.682754018523 0.391474833017} F5 76 0.0 1
9 {} {0.546615125958 0.679186165428 0.885070652539} F3 77 0.0 1
9 {} {0.141549520898 0.661897469671 0.585515937137} F1 78 0.0 1
9 {} {0.43655455967 0.791469689871 0.659489136385} F2 79 0.0 1
9 {} {0.554802166889 0.659504028222 0.45239114093} 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