iterations/neb0_image04_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848394118142 0.307085293462 0.0630135387097} Si1 1 0.0 1
14 {} {0.848731422792 0.385225200965 0.444876966894} Si2 2 0.0 1
14 {} {0.0983770884379 0.307014377318 0.193117301388} Si3 3 0.0 1
14 {} {0.0985924026566 0.383253655245 0.317977419329} Si4 4 0.0 1
14 {} {0.856099256735 0.541099336351 0.436753232825} Si5 5 0.0 1
14 {} {0.103007194497 0.537400667124 0.307048013621} Si6 6 0.0 1
14 {} {0.850066768772 0.458899726019 0.0642761614698} Si7 7 0.0 1
14 {} {0.845133990125 0.229286124523 0.442213858518} Si8 8 0.0 1
14 {} {0.0993965193645 0.458487397848 0.19294330615} Si9 9 0.0 1
14 {} {0.0949798931211 0.228535651559 0.313923337696} Si10 10 0.0 1
8 {} {0.352256267442 0.593193253851 0.52062630386} O1 11 0.0 1
14 {} {0.337799814194 0.657915214106 0.521990104756} Si11 12 0.0 1
8 {} {0.111197292028 0.589685093649 0.211744537119} O2 13 0.0 1
1 {} {0.0114414590299 0.59342298546 0.151441025191} H1 14 0.0 1
8 {} {0.334072540698 0.17795233345 0.541184711221} O3 15 0.0 1
1 {} {0.933161104057 0.174672767985 0.601537416039} H2 16 0.0 1
8 {} {0.0837381876037 0.176882430183 0.215958653566} O4 17 0.0 1
1 {} {0.182740425167 0.173251572028 0.155868311019} H3 18 0.0 1
14 {} {0.848818882298 0.307662870759 0.564510849322} Si12 19 0.0 1
14 {} {0.849223965848 0.383741587799 0.938993823696} Si13 20 0.0 1
14 {} {0.09896287966 0.308235025502 0.693840142889} Si14 21 0.0 1
14 {} {0.0994410206174 0.386474024165 0.81211092477} Si15 22 0.0 1
14 {} {0.850760465537 0.537827238961 0.948791181904} Si16 23 0.0 1
14 {} {0.101575409541 0.54154059046 0.824213433723} Si17 24 0.0 1
14 {} {0.850062152282 0.464040382841 0.562903727337} Si18 25 0.0 1
14 {} {0.845060511847 0.228446072507 0.942687558907} Si19 26 0.0 1
14 {} {0.0991937302291 0.465296023538 0.693342697965} Si20 27 0.0 1
14 {} {0.095179275796 0.229368477897 0.814766639581} Si21 28 0.0 1
8 {} {0.362647802328 0.588762461419 0.0473206237171} O5 29 0.0 1
1 {} {0.262263344163 0.593897402491 0.106387643708} H4 30 0.0 1
8 {} {0.125747541596 0.598700616268 0.752039683514} O6 31 0.0 1
1 {} {0.0277956618063 0.622465279614 0.736318414816} H5 32 0.0 1
8 {} {0.333881329883 0.176900989318 0.0410993981747} O7 33 0.0 1
1 {} {0.932937116779 0.173346174379 0.101158823685} H6 34 0.0 1
8 {} {0.0840926336165 0.178529150416 0.714535888967} O8 35 0.0 1
1 {} {0.183461472238 0.174896428106 0.654593224581} H7 36 0.0 1
14 {} {0.348276570477 0.307009857131 0.0629856624417} Si22 37 0.0 1
14 {} {0.348665104517 0.385487201029 0.444832179631} Si23 38 0.0 1
14 {} {0.598253335053 0.307040646898 0.193081264908} Si24 39 0.0 1
14 {} {0.598811879478 0.383344392343 0.317889381565} Si25 40 0.0 1
14 {} {0.353819753018 0.539933520844 0.433960375456} Si26 41 0.0 1
14 {} {0.606625922527 0.538177225855 0.308237085216} Si27 42 0.0 1
14 {} {0.350309772739 0.458111931666 0.0665006172615} Si28 43 0.0 1
14 {} {0.345082388417 0.229191518282 0.442067545993} Si29 44 0.0 1
14 {} {0.60137873808 0.458859988473 0.193544032869} Si30 45 0.0 1
14 {} {0.595115764959 0.228586883092 0.313974646844} Si31 46 0.0 1
8 {} {0.85447187023 0.593606269041 0.526879763071} O9 47 0.0 1
1 {} {0.938983388488 0.622572455816 0.518463848894} H8 48 0.0 1
8 {} {0.614342771794 0.589887992639 0.211450335353} O10 49 0.0 1
1 {} {0.512998582774 0.594034143346 0.152454804946} H9 50 0.0 1
8 {} {0.833898934003 0.178094943466 0.541445297836} O11 51 0.0 1
1 {} {0.433253732913 0.174408982888 0.60128020358} H10 52 0.0 1
8 {} {0.584037068888 0.176974487653 0.215912375639} O12 53 0.0 1
1 {} {0.682990575282 0.173395556029 0.155757970291} H11 54 0.0 1
14 {} {0.348616830623 0.307762709429 0.564039018788} Si32 55 0.0 1
14 {} {0.349168092968 0.383583517864 0.939322074473} Si33 56 0.0 1
14 {} {0.598494316798 0.30793584676 0.693558281254} Si34 57 0.0 1
14 {} {0.598968603182 0.385904468732 0.812159978496} Si35 58 0.0 1
14 {} {0.349676325298 0.536654729719 0.952011989953} Si36 59 0.0 1
14 {} {0.59760467206 0.539928109122 0.823847908176} Si37 60 0.0 1
14 {} {0.348835680838 0.463890155893 0.563248047666} Si38 61 0.0 1
14 {} {0.345055966173 0.22841375593 0.942777403623} Si39 62 0.0 1
14 {} {0.599263989921 0.464289579935 0.692406611173} Si40 63 0.0 1
14 {} {0.595026580943 0.229241361721 0.814705810404} Si41 64 0.0 1
8 {} {0.861580849537 0.589803755313 0.0448790722225} O13 65 0.0 1
1 {} {0.761650139443 0.594240778573 0.104982377696} H12 66 0.0 1
8 {} {0.595024045691 0.595086237863 0.743387018023} O14 67 0.0 1
14 {} {0.603193672532 0.659874636168 0.739012493127} Si42 68 0.0 1
8 {} {0.83394029178 0.176934251753 0.0410262073528} O15 69 0.0 1
1 {} {0.432876761672 0.173330997422 0.101216852173} H13 70 0.0 1
8 {} {0.584012500566 0.178320965386 0.714724769865} O16 71 0.0 1
1 {} {0.683328823155 0.174803711531 0.654687047201} H14 72 0.0 1
7 {} {0.46914678827 0.685564532433 0.629360433258} N 73 0.0 1
1 {} {0.43431806553 0.747621449912 0.655979567515} H16 74 0.0 1
9 {} {0.804970689868 0.674587238957 0.720185423315} F4 75 0.0 1
9 {} {0.361776578114 0.679219039652 0.385347535587} F5 76 0.0 1
9 {} {0.557803540892 0.679995529338 0.875208401054} F3 77 0.0 1
9 {} {0.132942846663 0.668473539354 0.547230583415} F1 78 0.0 1
9 {} {0.416274456777 0.782807929625 0.675979762976} F2 79 0.0 1
9 {} {0.590884444025 0.744053607583 0.516140447279} 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
@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
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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