iterations/neb0_image07_iter36.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849072011247 0.307630421428 0.0628106312465} Si1 1 0.0 1
14 {} {0.849661485588 0.385214814383 0.444480704638} Si2 2 0.0 1
14 {} {0.0990108731665 0.307364345942 0.192650477654} Si3 3 0.0 1
14 {} {0.0989993010278 0.383476312684 0.317582142206} Si4 4 0.0 1
14 {} {0.857340865718 0.541649013004 0.437383152463} Si5 5 0.0 1
14 {} {0.104179774976 0.537888581587 0.307300084987} Si6 6 0.0 1
14 {} {0.848449863662 0.458826510882 0.0660750910737} Si7 7 0.0 1
14 {} {0.845429519794 0.229710389888 0.442096672972} Si8 8 0.0 1
14 {} {0.0996975580794 0.458659955645 0.192628152585} Si9 9 0.0 1
14 {} {0.0952460015579 0.22896862457 0.313864448764} Si10 10 0.0 1
8 {} {0.362772721961 0.596364699451 0.514852647087} O1 11 0.0 1
14 {} {0.338401201967 0.660939699833 0.519591289754} Si11 12 0.0 1
8 {} {0.112130840969 0.58959056943 0.210089913537} O2 13 0.0 1
1 {} {0.0123857658393 0.593697352392 0.149918474614} H1 14 0.0 1
8 {} {0.334477448762 0.178040934745 0.540652381858} O3 15 0.0 1
1 {} {0.933429831011 0.17514628611 0.601258956463} H2 16 0.0 1
8 {} {0.0841499162145 0.177223224496 0.215981166855} O4 17 0.0 1
1 {} {0.1831503178 0.173747616774 0.155818230865} H3 18 0.0 1
14 {} {0.849517909454 0.307965671967 0.564920552547} Si12 19 0.0 1
14 {} {0.849438055314 0.384269064097 0.939174290326} Si13 20 0.0 1
14 {} {0.0993105382223 0.308933429261 0.694213612682} Si14 21 0.0 1
14 {} {0.100048053818 0.387345177104 0.813017742316} Si15 22 0.0 1
14 {} {0.850739294035 0.537130507617 0.949564602322} Si16 23 0.0 1
14 {} {0.100865098746 0.541989489591 0.824002280235} Si17 24 0.0 1
14 {} {0.850920716991 0.464159823133 0.561128895356} Si18 25 0.0 1
14 {} {0.845446436798 0.228973866597 0.94256387384} Si19 26 0.0 1
14 {} {0.100147990376 0.466117214211 0.691878013146} Si20 27 0.0 1
14 {} {0.0955911206281 0.230030105389 0.814981704744} Si21 28 0.0 1
8 {} {0.364118938755 0.589060886426 0.046526316865} O5 29 0.0 1
1 {} {0.263418215554 0.593775506063 0.105801952713} H4 30 0.0 1
8 {} {0.128097704312 0.60309173295 0.776104441048} O6 31 0.0 1
1 {} {0.0718971484109 0.623871246903 0.710578279677} H5 32 0.0 1
8 {} {0.334323416128 0.177394428952 0.0410359247891} O7 33 0.0 1
1 {} {0.933390155922 0.173886242958 0.101106788905} H6 34 0.0 1
8 {} {0.0844943146883 0.179356017903 0.714142268193} O8 35 0.0 1
1 {} {0.184005195093 0.175693748722 0.654301366852} H7 36 0.0 1
14 {} {0.349099806175 0.307628168939 0.062879976322} Si22 37 0.0 1
14 {} {0.349548969632 0.385281387619 0.44374832655} Si23 38 0.0 1
14 {} {0.599134698404 0.307758430316 0.192630943177} Si24 39 0.0 1
14 {} {0.600140972369 0.383708002089 0.318124923748} Si25 40 0.0 1
14 {} {0.355175515678 0.541686853362 0.433809493443} Si26 41 0.0 1
14 {} {0.606504905424 0.539770499306 0.310299802151} Si27 42 0.0 1
14 {} {0.352330657973 0.458786751705 0.0678413298373} Si28 43 0.0 1
14 {} {0.345252495562 0.229486888818 0.441908756885} Si29 44 0.0 1
14 {} {0.601767355303 0.459885013282 0.196467772204} Si30 45 0.0 1
14 {} {0.595399935173 0.229341433414 0.313952398884} Si31 46 0.0 1
8 {} {0.86234065921 0.592410106376 0.533978881292} O9 47 0.0 1
1 {} {0.946057917835 0.621576989007 0.524945866613} H8 48 0.0 1
8 {} {0.614560026812 0.591065094141 0.212086032525} O10 49 0.0 1
1 {} {0.514157143924 0.594406635271 0.151837643556} H9 50 0.0 1
8 {} {0.834234034726 0.178339990479 0.541018732258} O11 51 0.0 1
1 {} {0.433559743987 0.174689919559 0.600902219546} H10 52 0.0 1
8 {} {0.58454703791 0.177650309079 0.215915100866} O12 53 0.0 1
1 {} {0.683499852408 0.174113882081 0.155725934441} H11 54 0.0 1
14 {} {0.348857365135 0.307854374425 0.564695810443} Si32 55 0.0 1
14 {} {0.35039098923 0.384448158488 0.939789960498} Si33 56 0.0 1
14 {} {0.599112970813 0.308360783053 0.693546052562} Si34 57 0.0 1
14 {} {0.599832331762 0.386405447655 0.812303702641} Si35 58 0.0 1
14 {} {0.349927996622 0.536787688799 0.951603219809} Si36 59 0.0 1
14 {} {0.598952964097 0.539948817608 0.823402494217} Si37 60 0.0 1
14 {} {0.350602024907 0.464647154037 0.561733162954} Si38 61 0.0 1
14 {} {0.345571599391 0.228959793455 0.942686650469} Si39 62 0.0 1
14 {} {0.600970918952 0.464613919477 0.691690241329} Si40 63 0.0 1
14 {} {0.595445279429 0.229679330111 0.81477344746} Si41 64 0.0 1
8 {} {0.861699112635 0.589766499005 0.0438586529332} O13 65 0.0 1
1 {} {0.762795018744 0.594135301911 0.104743017912} H12 66 0.0 1
8 {} {0.597189132085 0.595609431903 0.745015164211} O14 67 0.0 1
14 {} {0.598625761247 0.659838694062 0.744254017259} Si42 68 0.0 1
8 {} {0.834435853747 0.177410998019 0.0409026267684} O15 69 0.0 1
1 {} {0.433332773229 0.173975269312 0.101217541654} H13 70 0.0 1
8 {} {0.584345768565 0.17879879367 0.714503173585} O16 71 0.0 1
1 {} {0.683689059253 0.175402573053 0.654425267159} H14 72 0.0 1
7 {} {0.449847002708 0.686669064174 0.644155600659} N 73 0.0 1
1 {} {0.437988980186 0.75147875616 0.653935573646} H16 74 0.0 1
9 {} {0.793424893563 0.6789175733 0.71966718725} F4 75 0.0 1
9 {} {0.292548970979 0.67787351245 0.381050669146} F5 76 0.0 1
9 {} {0.548073929779 0.68024739269 0.878408397805} F3 77 0.0 1
9 {} {0.135828882023 0.667284560509 0.57259886687} F1 78 0.0 1
9 {} {0.434229866461 0.789365983956 0.661431275082} F2 79 0.0 1
9 {} {0.567255957021 0.69118455914 0.489707885872} 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
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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end