./iterations/neb0_image04_iter22.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 {} {0.848387682734 0.307138602575 0.0628758717042} Si1 1 0.0 1
14 {} {0.848804951667 0.385130942571 0.444684992662} Si2 2 0.0 1
14 {} {0.0982997772514 0.307010432993 0.193037665091} Si3 3 0.0 1
14 {} {0.0984799260088 0.383168983533 0.317766723528} Si4 4 0.0 1
14 {} {0.856304783899 0.541606310032 0.436696069266} Si5 5 0.0 1
14 {} {0.103238106786 0.537309175344 0.306981062067} Si6 6 0.0 1
14 {} {0.848143460503 0.458353379782 0.0657559137752} Si7 7 0.0 1
14 {} {0.844879907565 0.229326705156 0.442149175159} Si8 8 0.0 1
14 {} {0.0991876446281 0.458321419912 0.192692196592} Si9 9 0.0 1
14 {} {0.0947902738863 0.228589693183 0.3139556181} Si10 10 0.0 1
8 {} {0.358281250194 0.594279890201 0.518788690899} O1 11 0.0 1
14 {} {0.334578815489 0.659224210051 0.526739932799} Si11 12 0.0 1
8 {} {0.111879122322 0.589494162189 0.211389662218} O2 13 0.0 1
1 {} {0.0123586439409 0.593582779862 0.151266245318} H1 14 0.0 1
8 {} {0.333868800503 0.177855618312 0.541168394025} O3 15 0.0 1
1 {} {0.933029577542 0.174768952521 0.601599792333} H2 16 0.0 1
8 {} {0.0836020710781 0.176954180291 0.215924667894} O4 17 0.0 1
1 {} {0.182688060903 0.173353384098 0.155867149818} H3 18 0.0 1
14 {} {0.848709713359 0.307688416533 0.564444656407} Si12 19 0.0 1
14 {} {0.849124346779 0.38373373257 0.939119201205} Si13 20 0.0 1
14 {} {0.098581350678 0.308173774261 0.694008048723} Si14 21 0.0 1
14 {} {0.0994976923058 0.386264226275 0.812367668668} Si15 22 0.0 1
14 {} {0.848045647648 0.536905163299 0.94997604849} Si16 23 0.0 1
14 {} {0.0984296768499 0.542331852677 0.82297535123} Si17 24 0.0 1
14 {} {0.850123736288 0.463993688512 0.561751382304} Si18 25 0.0 1
14 {} {0.844960396803 0.228531307177 0.942681331808} Si19 26 0.0 1
14 {} {0.099106908011 0.464396609723 0.691977476678} Si20 27 0.0 1
14 {} {0.0949889410286 0.22946145955 0.814844500331} Si21 28 0.0 1
8 {} {0.36197268285 0.588754483648 0.0463821161276} O5 29 0.0 1
1 {} {0.262230519393 0.593585130463 0.106079554917} H4 30 0.0 1
8 {} {0.126342066655 0.599070312922 0.755291154241} O6 31 0.0 1
1 {} {0.038636941539 0.623743575823 0.729010271249} H5 32 0.0 1
8 {} {0.333705828079 0.176998887467 0.0411420386326} O7 33 0.0 1
1 {} {0.932860182293 0.173461236441 0.101247699914} H6 34 0.0 1
8 {} {0.0839075821337 0.178668849729 0.714477785382} O8 35 0.0 1
1 {} {0.183382385949 0.175055946766 0.654600296741} H7 36 0.0 1
14 {} {0.348328312357 0.307115250504 0.0629513102481} Si22 37 0.0 1
14 {} {0.349082209616 0.384770171926 0.444096641293} Si23 38 0.0 1
14 {} {0.598378259962 0.307174851512 0.192980568358} Si24 39 0.0 1
14 {} {0.599286784332 0.383315946324 0.317770774259} Si25 40 0.0 1
14 {} {0.353732886015 0.540129961045 0.434237514201} Si26 41 0.0 1
14 {} {0.606244276123 0.538465157179 0.308585115336} Si27 42 0.0 1
14 {} {0.35098097267 0.458325888219 0.0668237925171} Si28 43 0.0 1
14 {} {0.344894217101 0.229084631454 0.442021873506} Si29 44 0.0 1
14 {} {0.600538056157 0.459036068797 0.195136677777} Si30 45 0.0 1
14 {} {0.59490958364 0.228706941324 0.313910149928} Si31 46 0.0 1
8 {} {0.852708560829 0.594284170595 0.525937846657} O9 47 0.0 1
1 {} {0.944276749977 0.621210028325 0.522801109025} H8 48 0.0 1
8 {} {0.61402300445 0.589824424557 0.210885570418} O10 49 0.0 1
1 {} {0.513659959894 0.593872792662 0.151170288156} H9 50 0.0 1
8 {} {0.833745479763 0.178159864129 0.54147449358} O11 51 0.0 1
1 {} {0.43302632565 0.174435025702 0.601349756606} H10 52 0.0 1
8 {} {0.583915958933 0.17709048769 0.215826603579} O12 53 0.0 1
1 {} {0.68291024518 0.1734852103 0.155681859616} H11 54 0.0 1
14 {} {0.348317825708 0.307435886966 0.564357146145} Si32 55 0.0 1
14 {} {0.349591722474 0.383771625544 0.939560988149} Si33 56 0.0 1
14 {} {0.598496435322 0.30788190209 0.693529798599} Si34 57 0.0 1
14 {} {0.599290699098 0.385823611858 0.812145701746} Si35 58 0.0 1
14 {} {0.349651282042 0.536670800918 0.951075348862} Si36 59 0.0 1
14 {} {0.597508741574 0.540206721123 0.822983624788} Si37 60 0.0 1
14 {} {0.350002631086 0.463307080052 0.562778985515} Si38 61 0.0 1
14 {} {0.344894807522 0.228516424263 0.942785361586} Si39 62 0.0 1
14 {} {0.600276282747 0.464251631671 0.692263578098} Si40 63 0.0 1
14 {} {0.594885113448 0.229288027824 0.814851203458} Si41 64 0.0 1
8 {} {0.862137668563 0.589382112635 0.0442955669507} O13 65 0.0 1
1 {} {0.762842610698 0.593686275534 0.104581069078} H12 66 0.0 1
8 {} {0.593080003809 0.595311840727 0.742851777431} O14 67 0.0 1
14 {} {0.60185422895 0.660470359282 0.740768032065} Si42 68 0.0 1
8 {} {0.833858210254 0.177033861241 0.041086107442} O15 69 0.0 1
1 {} {0.432794653187 0.173431455971 0.101211547748} H13 70 0.0 1
8 {} {0.583755851892 0.178427149964 0.714676198179} O16 71 0.0 1
1 {} {0.683167704097 0.174956568938 0.654680676499} H14 72 0.0 1
7 {} {0.461411544428 0.686573567766 0.635935918652} N 73 0.0 1
1 {} {0.440912812825 0.743683903862 0.650680259669} H16 74 0.0 1
9 {} {0.804774645484 0.675122079804 0.720891960595} F4 75 0.0 1
9 {} {0.361132573701 0.678213695501 0.38749490209} F5 76 0.0 1
9 {} {0.553989436639 0.68052510819 0.876960022247} F3 77 0.0 1
9 {} {0.126149881247 0.668453099716 0.557152052125} F1 78 0.0 1
9 {} {0.425690041478 0.779316957266 0.668135046461} F2 79 0.0 1
9 {} {0.585523973866 0.74791821174 0.511160096652} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end