iterations/neb0_image09_iter9.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 {} {0.84958921068 0.308096895198 0.06228158098} Si1 1 0.0 1
14 {} {0.850295890366 0.385399557162 0.444211453787} Si2 2 0.0 1
14 {} {0.0995252771522 0.307753791351 0.192301946021} Si3 3 0.0 1
14 {} {0.0997970055762 0.383670307561 0.31759702791} Si4 4 0.0 1
14 {} {0.86070556904 0.543167501262 0.43967329576} Si5 5 0.0 1
14 {} {0.102978233559 0.53772554849 0.304500665067} Si6 6 0.0 1
14 {} {0.84674768668 0.459291899393 0.0667868908362} Si7 7 0.0 1
14 {} {0.845987550223 0.230157233486 0.44225273451} Si8 8 0.0 1
14 {} {0.0992778909623 0.45869898462 0.191854567237} Si9 9 0.0 1
14 {} {0.0957010807253 0.229354488238 0.31359642218} Si10 10 0.0 1
8 {} {0.319776144624 0.589448644169 0.530588883639} O1 11 0.0 1
14 {} {0.344731822539 0.656060438386 0.520354724902} Si11 12 0.0 1
8 {} {0.113221855636 0.589665667298 0.20823365283} O2 13 0.0 1
1 {} {0.0131784954295 0.594469164734 0.148550154971} H1 14 0.0 1
8 {} {0.334857257701 0.178109617098 0.540198639694} O3 15 0.0 1
1 {} {0.933728561862 0.175399380739 0.600903272646} H2 16 0.0 1
8 {} {0.0845834200947 0.177589846123 0.215940823298} O4 17 0.0 1
1 {} {0.183553283359 0.174043612238 0.155811852467} H3 18 0.0 1
14 {} {0.850356208652 0.308394943655 0.565142177789} Si12 19 0.0 1
14 {} {0.849402682594 0.38487766299 0.938930326166} Si13 20 0.0 1
14 {} {0.0998996326881 0.30980527009 0.69490335867} Si14 21 0.0 1
14 {} {0.100840900765 0.388521045814 0.813239399574} Si15 22 0.0 1
14 {} {0.852910647239 0.53774684113 0.950785696538} Si16 23 0.0 1
14 {} {0.104459775252 0.542655738351 0.820739027498} Si17 24 0.0 1
14 {} {0.851575159992 0.464513350437 0.56000761674} Si18 25 0.0 1
14 {} {0.845977459174 0.229395215269 0.942472293747} Si19 26 0.0 1
14 {} {0.101491195106 0.466714291573 0.690207928523} Si20 27 0.0 1
14 {} {0.096161168933 0.23064589336 0.814928383065} Si21 28 0.0 1
8 {} {0.363698163072 0.589692437327 0.0467456545141} O5 29 0.0 1
1 {} {0.263433945822 0.594243613234 0.107153076293} H4 30 0.0 1
8 {} {0.109415245702 0.603703697584 0.781356889667} O6 31 0.0 1
1 {} {0.108420283061 0.627493940826 0.705681759158} H5 32 0.0 1
8 {} {0.334923997885 0.177939451153 0.0410452641757} O7 33 0.0 1
1 {} {0.93387437647 0.174257385955 0.10098989276} H6 34 0.0 1
8 {} {0.0851155716547 0.180140148921 0.713808087448} O8 35 0.0 1
1 {} {0.184603676819 0.176254568569 0.654040243737} H7 36 0.0 1
14 {} {0.349711904827 0.308137582428 0.0624514470645} Si22 37 0.0 1
14 {} {0.35042031687 0.384647469454 0.443350450788} Si23 38 0.0 1
14 {} {0.599742599873 0.308375425159 0.192335947321} Si24 39 0.0 1
14 {} {0.600823037848 0.38440829152 0.317839585049} Si25 40 0.0 1
14 {} {0.348853063694 0.539828426102 0.435654525416} Si26 41 0.0 1
14 {} {0.606448096056 0.543367005449 0.314262507545} Si27 42 0.0 1
14 {} {0.354678114814 0.459018577421 0.069260314131} Si28 43 0.0 1
14 {} {0.345497785481 0.229746203521 0.442141495229} Si29 44 0.0 1
14 {} {0.6023117471 0.462080243268 0.201008980163} Si30 45 0.0 1
14 {} {0.595802119096 0.229931103595 0.313892457393} Si31 46 0.0 1
8 {} {0.874638861436 0.59107115268 0.541107717924} O9 47 0.0 1
1 {} {0.954408931465 0.621612222012 0.53685856587} H8 48 0.0 1
8 {} {0.618117015275 0.591359439627 0.207941409275} O10 49 0.0 1
1 {} {0.515461926631 0.595883486313 0.150281076477} H9 50 0.0 1
8 {} {0.834584639438 0.178672515901 0.540701474353} O11 51 0.0 1
1 {} {0.433800437493 0.17477318748 0.600506854416} H10 52 0.0 1
8 {} {0.585063399731 0.178273087226 0.215907259045} O12 53 0.0 1
1 {} {0.684051130257 0.174621425403 0.155812688239} H11 54 0.0 1
14 {} {0.349070957183 0.307882430993 0.564879172548} Si32 55 0.0 1
14 {} {0.351709722413 0.385031380247 0.939592301893} Si33 56 0.0 1
14 {} {0.599563298289 0.3088465657 0.693502034033} Si34 57 0.0 1
14 {} {0.600462372732 0.387024113031 0.811854617065} Si35 58 0.0 1
14 {} {0.354545189934 0.537227631593 0.953687967664} Si36 59 0.0 1
14 {} {0.601141981469 0.541741056806 0.818418909343} Si37 60 0.0 1
14 {} {0.351590318599 0.463074613767 0.560397267577} Si38 61 0.0 1
14 {} {0.346206012443 0.229429352057 0.94266021212} Si39 62 0.0 1
14 {} {0.601600397741 0.465125126062 0.690355103646} Si40 63 0.0 1
14 {} {0.595994299252 0.230142932919 0.814613274946} Si41 64 0.0 1
8 {} {0.861985811212 0.590335620325 0.0435722053313} O13 65 0.0 1
1 {} {0.763325484399 0.594369188197 0.105736911769} H12 66 0.0 1
8 {} {0.595556610767 0.597232949844 0.74272134707} O14 67 0.0 1
14 {} {0.593157215754 0.662674776279 0.741756906376} Si42 68 0.0 1
8 {} {0.834905011625 0.177908865477 0.0408643726392} O15 69 0.0 1
1 {} {0.433934086351 0.174422078907 0.101165306487} H13 70 0.0 1
8 {} {0.58477951789 0.179363557142 0.714258513629} O16 71 0.0 1
1 {} {0.684089611607 0.175825856392 0.654227755428} H14 72 0.0 1
7 {} {0.453479680576 0.688084363918 0.637914422404} N 73 0.0 1
1 {} {0.441581634846 0.752985683791 0.646825066939} H16 74 0.0 1
9 {} {0.78973673351 0.680892455552 0.721836380313} F4 75 0.0 1
9 {} {0.271130745477 0.682794618538 0.394381499765} F5 76 0.0 1
9 {} {0.53968321631 0.680223653087 0.877985051775} F3 77 0.0 1
9 {} {0.140692425846 0.662825286058 0.587412684039} F1 78 0.0 1
9 {} {0.436844147934 0.78964584263 0.661904754144} F2 79 0.0 1
9 {} {0.550064744881 0.658419392121 0.45259687806} 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
@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