iterations/neb0_image06_iter55.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849204277638 0.307688455415 0.0633003271314} Si1 1 0.0 1
14 {} {0.84982351746 0.385195980573 0.444242253305} Si2 2 0.0 1
14 {} {0.0991955206259 0.307538202512 0.192442133177} Si3 3 0.0 1
14 {} {0.0992355652429 0.38361489623 0.31828545304} Si4 4 0.0 1
14 {} {0.856319335488 0.540247217695 0.437103104918} Si5 5 0.0 1
14 {} {0.102144440657 0.537396766685 0.30709223564} Si6 6 0.0 1
14 {} {0.850466078336 0.459004017849 0.065257168824} Si7 7 0.0 1
14 {} {0.845359316212 0.229766424679 0.442069850575} Si8 8 0.0 1
14 {} {0.0996206473955 0.458624765201 0.192239064433} Si9 9 0.0 1
14 {} {0.0952201070713 0.229040068526 0.314044380867} Si10 10 0.0 1
8 {} {0.352677289701 0.593023188596 0.518167083773} O1 11 0.0 1
14 {} {0.31875891868 0.655314648525 0.521136547059} Si11 12 0.0 1
8 {} {0.110963323633 0.590207403842 0.21184338554} O2 13 0.0 1
1 {} {0.0120690669032 0.593143934404 0.15051523525} H1 14 0.0 1
8 {} {0.334705184987 0.178170726813 0.540599482432} O3 15 0.0 1
1 {} {0.933448544217 0.175273063965 0.60132365007} H2 16 0.0 1
8 {} {0.0843347030511 0.177181534043 0.216179215243} O4 17 0.0 1
1 {} {0.183123319058 0.173872286339 0.155804274613} H3 18 0.0 1
14 {} {0.849478280868 0.308025370607 0.565326111013} Si12 19 0.0 1
14 {} {0.849797402129 0.384214451624 0.938436841538} Si13 20 0.0 1
14 {} {0.099498368895 0.309116448088 0.693750515176} Si14 21 0.0 1
14 {} {0.100141349171 0.387557853669 0.812818441801} Si15 22 0.0 1
14 {} {0.851153720316 0.538016638178 0.94787661867} Si16 23 0.0 1
14 {} {0.105145030602 0.542164730792 0.826842752157} Si17 24 0.0 1
14 {} {0.851079085419 0.463634107294 0.563511195898} Si18 25 0.0 1
14 {} {0.845371992983 0.229014303657 0.942472914118} Si19 26 0.0 1
14 {} {0.0998611529361 0.466611773756 0.692517234112} Si20 27 0.0 1
14 {} {0.0955857079165 0.230092097257 0.815039366476} Si21 28 0.0 1
8 {} {0.364724927857 0.589189987549 0.0467454266128} O5 29 0.0 1
1 {} {0.263953844817 0.593753540466 0.105573061971} H4 30 0.0 1
8 {} {0.143023001834 0.601909073869 0.766325724091} O6 31 0.0 1
1 {} {0.0483684640813 0.619509790928 0.722207802303} H5 32 0.0 1
8 {} {0.334466433412 0.1773039485 0.0409067615988} O7 33 0.0 1
1 {} {0.933366442903 0.173990765216 0.101106002011} H6 34 0.0 1
8 {} {0.0846900822099 0.179222244309 0.714425515529} O8 35 0.0 1
1 {} {0.183962191967 0.175783362299 0.654335377111} H7 36 0.0 1
14 {} {0.349135011457 0.307664061439 0.0633016104145} Si22 37 0.0 1
14 {} {0.349087977737 0.385699456255 0.443986407598} Si23 38 0.0 1
14 {} {0.599101104549 0.307829274432 0.19252363091} Si24 39 0.0 1
14 {} {0.599869110669 0.38394734144 0.318686923156} Si25 40 0.0 1
14 {} {0.354664096831 0.537856088152 0.429994306162} Si26 41 0.0 1
14 {} {0.608680689835 0.538598235796 0.308608812069} Si27 42 0.0 1
14 {} {0.351633310828 0.458241839721 0.0687002709085} Si28 43 0.0 1
14 {} {0.345250448801 0.229727169731 0.441897609585} Si29 44 0.0 1
14 {} {0.602585725476 0.459329769006 0.193462420102} Si30 45 0.0 1
14 {} {0.595340559189 0.229316903926 0.314150015428} Si31 46 0.0 1
8 {} {0.857564249216 0.592035394242 0.533339157916} O9 47 0.0 1
1 {} {0.937537773125 0.621413179013 0.517743522358} H8 48 0.0 1
8 {} {0.613555924017 0.591337619784 0.213521516477} O10 49 0.0 1
1 {} {0.513553012871 0.593716765906 0.152676943061} H9 50 0.0 1
8 {} {0.834444425268 0.178266849071 0.540903904438} O11 51 0.0 1
1 {} {0.433655805082 0.174920976069 0.600948300162} H10 52 0.0 1
8 {} {0.584678685892 0.177542350368 0.216057621184} O12 53 0.0 1
1 {} {0.683478261462 0.174222873174 0.155691838108} H11 54 0.0 1
14 {} {0.348917584412 0.308240311174 0.564710772909} Si32 55 0.0 1
14 {} {0.349818248781 0.384277070418 0.93927816483} Si33 56 0.0 1
14 {} {0.598954897626 0.308415423092 0.693079385125} Si34 57 0.0 1
14 {} {0.599355998749 0.386277239563 0.812945397529} Si35 58 0.0 1
14 {} {0.351140865523 0.536155896989 0.952747807428} Si36 59 0.0 1
14 {} {0.597866909416 0.539055946849 0.824604587033} Si37 60 0.0 1
14 {} {0.349305269241 0.463744434834 0.564155819283} Si38 61 0.0 1
14 {} {0.345526477222 0.228990209692 0.942623474521} Si39 62 0.0 1
14 {} {0.600249985972 0.464273685845 0.690869971836} Si40 63 0.0 1
14 {} {0.595335592262 0.229723147585 0.814823773921} Si41 64 0.0 1
8 {} {0.860476255332 0.590414487283 0.0442012734957} O13 65 0.0 1
1 {} {0.761628309538 0.594122547292 0.105194175117} H12 66 0.0 1
8 {} {0.593320925627 0.595584314026 0.742686561596} O14 67 0.0 1
14 {} {0.601116152936 0.658723968423 0.738300892182} Si42 68 0.0 1
8 {} {0.834560859596 0.177321357961 0.0407431421672} O15 69 0.0 1
1 {} {0.433278129781 0.174061312851 0.101284027921} H13 70 0.0 1
8 {} {0.584605835737 0.178680206676 0.714730062456} O16 71 0.0 1
1 {} {0.683735292728 0.175469929526 0.654442458582} H14 72 0.0 1
7 {} {0.4728977952 0.686681874308 0.617086645958} N 73 0.0 1
1 {} {0.430214410884 0.754677659834 0.657282244817} H16 74 0.0 1
9 {} {0.794438715265 0.679505300411 0.716222339998} F4 75 0.0 1
9 {} {0.314992408176 0.681017810484 0.387883730919} F5 76 0.0 1
9 {} {0.535376468001 0.683281633367 0.86485881718} F3 77 0.0 1
9 {} {0.127360859174 0.66936574264 0.573500474081} F1 78 0.0 1
9 {} {0.428611379151 0.792276233108 0.667235186924} F2 79 0.0 1
9 {} {0.608804283572 0.699016325292 0.520702795666} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@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
@end
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@Columns Subset
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