iterations/neb0_image05_iter69.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.84885107737 0.307689168459 0.063581337724} Si1 1 0.0 1
14 {} {0.849222412379 0.385151951985 0.444258609264} Si2 2 0.0 1
14 {} {0.0988136423928 0.307422267791 0.19273186674} Si3 3 0.0 1
14 {} {0.0982463088943 0.383689411765 0.318130158111} Si4 4 0.0 1
14 {} {0.854689951947 0.539753059165 0.436545836675} Si5 5 0.0 1
14 {} {0.100992330032 0.536520587659 0.307332350207} Si6 6 0.0 1
14 {} {0.850135828466 0.459491414069 0.0625324056728} Si7 7 0.0 1
14 {} {0.845224354184 0.229676706695 0.441992811905} Si8 8 0.0 1
14 {} {0.0976371565123 0.458426875389 0.190454695711} Si9 9 0.0 1
14 {} {0.0950755655765 0.228999752627 0.314255046295} Si10 10 0.0 1
8 {} {0.344568664021 0.592973327005 0.513045624442} O1 11 0.0 1
14 {} {0.331729769938 0.656136913049 0.516147006608} Si11 12 0.0 1
8 {} {0.110081247233 0.589867416709 0.213372312146} O2 13 0.0 1
1 {} {0.011725323 0.593449975242 0.152174837917} H1 14 0.0 1
8 {} {0.334519395813 0.178273773983 0.540929179789} O3 15 0.0 1
1 {} {0.933424068979 0.175165444474 0.601515284113} H2 16 0.0 1
8 {} {0.0842947578926 0.177205552797 0.216170774236} O4 17 0.0 1
1 {} {0.183002037668 0.173781984732 0.15582878695} H3 18 0.0 1
14 {} {0.849377797272 0.307900488042 0.565240036211} Si12 19 0.0 1
14 {} {0.849693431405 0.384106220411 0.937973634922} Si13 20 0.0 1
14 {} {0.0994322295031 0.308774564714 0.693362729472} Si14 21 0.0 1
14 {} {0.0994343850257 0.386665011548 0.812824323422} Si15 22 0.0 1
14 {} {0.852841400674 0.538539951255 0.947332853133} Si16 23 0.0 1
14 {} {0.106520536181 0.540997156583 0.826923052678} Si17 24 0.0 1
14 {} {0.850149532245 0.463428100765 0.564310987944} Si18 25 0.0 1
14 {} {0.8452293448 0.229008246014 0.942388140355} Si19 26 0.0 1
14 {} {0.0988072286084 0.465146400743 0.693429862001} Si20 27 0.0 1
14 {} {0.0954707510127 0.230026198562 0.814968342144} Si21 28 0.0 1
8 {} {0.36435975968 0.589225963166 0.0477230882876} O5 29 0.0 1
1 {} {0.263292453147 0.593749129992 0.10620306915} H4 30 0.0 1
8 {} {0.131090717065 0.59887863354 0.756280790298} O6 31 0.0 1
1 {} {0.0297834741741 0.619779799646 0.733023592547} H5 32 0.0 1
8 {} {0.334433465872 0.177211284743 0.0409231181607} O7 33 0.0 1
1 {} {0.933084099003 0.173871409728 0.101095237449} H6 34 0.0 1
8 {} {0.0846925790444 0.179003206489 0.714752072986} O8 35 0.0 1
1 {} {0.183761975155 0.175546602913 0.65456840861} H7 36 0.0 1
14 {} {0.348879756243 0.307435951441 0.0636045928101} Si22 37 0.0 1
14 {} {0.349089211457 0.384979947299 0.442873743324} Si23 38 0.0 1
14 {} {0.598882045585 0.307765475127 0.193042368231} Si24 39 0.0 1
14 {} {0.600151275851 0.384072142345 0.318454253872} Si25 40 0.0 1
14 {} {0.352275215433 0.536772072032 0.4304703689} Si26 41 0.0 1
14 {} {0.606663579891 0.537390961118 0.308950232418} Si27 42 0.0 1
14 {} {0.351523042545 0.457836846072 0.0685500768201} Si28 43 0.0 1
14 {} {0.345045080292 0.229676623714 0.441826154326} Si29 44 0.0 1
14 {} {0.603648220734 0.458849382312 0.191345673079} Si30 45 0.0 1
14 {} {0.595129497914 0.229173567118 0.314313248686} Si31 46 0.0 1
8 {} {0.851009429618 0.593152334098 0.527892898743} O9 47 0.0 1
1 {} {0.935028354001 0.621219722657 0.514085873102} H8 48 0.0 1
8 {} {0.612674635405 0.590355162965 0.214298013026} O10 49 0.0 1
1 {} {0.513012472935 0.593451280974 0.153431111371} H9 50 0.0 1
8 {} {0.834478421322 0.178270837612 0.541144358097} O11 51 0.0 1
1 {} {0.433533639632 0.174991071266 0.601146987483} H10 52 0.0 1
8 {} {0.584529305967 0.177387195159 0.216177599407} O12 53 0.0 1
1 {} {0.683211815838 0.174034007134 0.155799805468} H11 54 0.0 1
14 {} {0.348737076496 0.3078866353 0.564541030495} Si32 55 0.0 1
14 {} {0.349064644178 0.383880126936 0.938575730344} Si33 56 0.0 1
14 {} {0.598698224146 0.308342850901 0.692709359427} Si34 57 0.0 1
14 {} {0.599316490955 0.386031691568 0.813263552802} Si35 58 0.0 1
14 {} {0.354776286704 0.536282291346 0.953015445319} Si36 59 0.0 1
14 {} {0.600773741977 0.538932295358 0.824502390101} Si37 60 0.0 1
14 {} {0.348366295895 0.462559589202 0.565306901361} Si38 61 0.0 1
14 {} {0.345219236115 0.228895289382 0.942583254705} Si39 62 0.0 1
14 {} {0.599679651692 0.464021719167 0.691813659087} Si40 63 0.0 1
14 {} {0.595062485636 0.229726589716 0.814954078663} Si41 64 0.0 1
8 {} {0.859832344941 0.590856893649 0.0438084506128} O13 65 0.0 1
1 {} {0.761202306771 0.59394031637 0.105122294547} H12 66 0.0 1
8 {} {0.591048167287 0.595581759312 0.742370999068} O14 67 0.0 1
14 {} {0.605974383623 0.658698553165 0.73656806949} Si42 68 0.0 1
8 {} {0.83440513428 0.177298217694 0.0407173011699} O15 69 0.0 1
1 {} {0.433137284415 0.173906636063 0.101314246638} H13 70 0.0 1
8 {} {0.584567279627 0.1786516947 0.714885675573} O16 71 0.0 1
1 {} {0.683630276216 0.175345579018 0.654636458142} H14 72 0.0 1
7 {} {0.489407177323 0.685721233624 0.611531114822} N 73 0.0 1
1 {} {0.411605853962 0.757348815157 0.670560058358} H16 74 0.0 1
9 {} {0.804162248078 0.675737604384 0.718257354937} F4 75 0.0 1
9 {} {0.352401814272 0.680438875915 0.382157054282} F5 76 0.0 1
9 {} {0.535397079633 0.686141791845 0.858978914131} F3 77 0.0 1
9 {} {0.139330010453 0.67139794104 0.561972454591} F1 78 0.0 1
9 {} {0.407491880551 0.794480190837 0.687153706028} F2 79 0.0 1
9 {} {0.620301060862 0.709980591023 0.531222095855} 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
@end
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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
@data
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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