iterations/neb0_image02_iter27.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848088118446 0.30688610743 0.0632259643303} Si1 1 0.0 1
14 {} {0.84838783698 0.385089053232 0.444656703017} Si2 2 0.0 1
14 {} {0.0979733640982 0.306843098163 0.193025845228} Si3 3 0.0 1
14 {} {0.0982131622006 0.38302527007 0.317963517719} Si4 4 0.0 1
14 {} {0.854710448398 0.541004202203 0.435468959074} Si5 5 0.0 1
14 {} {0.103579440564 0.537275958614 0.308339250233} Si6 6 0.0 1
14 {} {0.848918714574 0.458169797979 0.0652662484879} Si7 7 0.0 1
14 {} {0.844549764156 0.229075594422 0.442024842801} Si8 8 0.0 1
14 {} {0.0993243871408 0.458253969171 0.192895681205} Si9 9 0.0 1
14 {} {0.0944941674168 0.228386429707 0.314166408518} Si10 10 0.0 1
8 {} {0.36162457636 0.593599847583 0.518585221422} O1 11 0.0 1
14 {} {0.337854473841 0.656931946487 0.524625584389} Si11 12 0.0 1
8 {} {0.11166941784 0.589600495511 0.212202279697} O2 13 0.0 1
1 {} {0.0118674731402 0.593270099532 0.151837924597} H1 14 0.0 1
8 {} {0.333635266364 0.177708763281 0.541376861872} O3 15 0.0 1
1 {} {0.932849551467 0.174656879071 0.601823479795} H2 16 0.0 1
8 {} {0.0834044269344 0.176717361893 0.21599604492} O4 17 0.0 1
1 {} {0.182466655297 0.173235990518 0.155851254675} H3 18 0.0 1
14 {} {0.848307620472 0.307497353585 0.564427633203} Si12 19 0.0 1
14 {} {0.84915406761 0.383337766203 0.938982906525} Si13 20 0.0 1
14 {} {0.0982698925458 0.307762073802 0.693482430127} Si14 21 0.0 1
14 {} {0.0992174739681 0.385757941808 0.812231146603} Si15 22 0.0 1
14 {} {0.848696313959 0.536963051144 0.948774077712} Si16 23 0.0 1
14 {} {0.0986471160566 0.541175514904 0.823172335832} Si17 24 0.0 1
14 {} {0.849926884353 0.463961259463 0.562411969862} Si18 25 0.0 1
14 {} {0.844607791622 0.228316493216 0.942662618677} Si19 26 0.0 1
14 {} {0.0988518192524 0.464508540141 0.692978549445} Si20 27 0.0 1
14 {} {0.0946115031394 0.2291452387 0.81499234502} Si21 28 0.0 1
8 {} {0.361685264076 0.588698301636 0.0463240627332} O5 29 0.0 1
1 {} {0.261686841692 0.593317807242 0.106075043671} H4 30 0.0 1
8 {} {0.119212385238 0.597812469056 0.746990341673} O6 31 0.0 1
1 {} {0.0260799382517 0.622452840997 0.736036837355} H5 32 0.0 1
8 {} {0.333463528156 0.176688894908 0.041097241272} O7 33 0.0 1
1 {} {0.932603460768 0.173320239072 0.101350911907} H6 34 0.0 1
8 {} {0.0836621689065 0.178217580561 0.714768178416} O8 35 0.0 1
1 {} {0.18305728043 0.174799000024 0.654735747847} H7 36 0.0 1
14 {} {0.347967031871 0.306859865232 0.0632706874561} Si22 37 0.0 1
14 {} {0.348703055105 0.384838458942 0.444226860473} Si23 38 0.0 1
14 {} {0.598040196948 0.306846197107 0.192876750146} Si24 39 0.0 1
14 {} {0.598846245883 0.382983713979 0.317802495306} Si25 40 0.0 1
14 {} {0.355023418555 0.53993167135 0.434092347685} Si26 41 0.0 1
14 {} {0.605468164912 0.537695378079 0.308277108018} Si27 42 0.0 1
14 {} {0.349849268053 0.458103867248 0.0660781245401} Si28 43 0.0 1
14 {} {0.344612606596 0.228917296886 0.441932424817} Si29 44 0.0 1
14 {} {0.60004259417 0.45843316934 0.193630406506} Si30 45 0.0 1
14 {} {0.594577033019 0.228398511844 0.314027256054} Si31 46 0.0 1
8 {} {0.84751381527 0.595176571789 0.521481639411} O9 47 0.0 1
1 {} {0.942548204798 0.621044232245 0.520596623865} H8 48 0.0 1
8 {} {0.613947319971 0.589325558287 0.210660880334} O10 49 0.0 1
1 {} {0.512921910295 0.59331106345 0.151267521075} H9 50 0.0 1
8 {} {0.833544093108 0.177936456156 0.541648074428} O11 51 0.0 1
1 {} {0.432826949512 0.174413757098 0.601615961786} H10 52 0.0 1
8 {} {0.583635197545 0.176713258674 0.215893551982} O12 53 0.0 1
1 {} {0.682610534078 0.173254318025 0.15566201698} H11 54 0.0 1
14 {} {0.348125509044 0.307299581747 0.56441755069} Si32 55 0.0 1
14 {} {0.348993628929 0.383378585518 0.939355047958} Si33 56 0.0 1
14 {} {0.598217932162 0.30764209528 0.693305741385} Si34 57 0.0 1
14 {} {0.599043056581 0.38555712127 0.812412718322} Si35 58 0.0 1
14 {} {0.348136039449 0.536622451215 0.9500556574} Si36 59 0.0 1
14 {} {0.596874882812 0.539648409352 0.823693273217} Si37 60 0.0 1
14 {} {0.349453424748 0.463532333907 0.563226483331} Si38 61 0.0 1
14 {} {0.344499658661 0.228294991662 0.942756051643} Si39 62 0.0 1
14 {} {0.599921987066 0.464071287126 0.692584911247} Si40 63 0.0 1
14 {} {0.594532847312 0.229077273104 0.815047439739} Si41 64 0.0 1
8 {} {0.86213352993 0.589312910018 0.0445140983986} O13 65 0.0 1
1 {} {0.762265355944 0.593455991898 0.104710207698} H12 66 0.0 1
8 {} {0.592228734549 0.594451250438 0.742517083704} O14 67 0.0 1
14 {} {0.60176768054 0.65851995431 0.741949156918} Si42 68 0.0 1
8 {} {0.833653614389 0.176739328214 0.0410688903399} O15 69 0.0 1
1 {} {0.432513944169 0.173234571448 0.101265692915} H13 70 0.0 1
8 {} {0.583545326154 0.17812987276 0.714886250022} O16 71 0.0 1
1 {} {0.682929156965 0.174792222874 0.654793230292} H14 72 0.0 1
7 {} {0.463505258577 0.683226054258 0.636154114986} N 73 0.0 1
1 {} {0.456416390894 0.724063082261 0.639707223743} H16 74 0.0 1
9 {} {0.805712437339 0.673661103819 0.721399105748} F4 75 0.0 1
9 {} {0.377821166852 0.679809869914 0.38895025818} F5 76 0.0 1
9 {} {0.559049084788 0.68105610384 0.876753015262} F3 77 0.0 1
9 {} {0.133055899051 0.669621537924 0.545597573624} F1 78 0.0 1
9 {} {0.432769104123 0.792439483423 0.66045239363} F2 79 0.0 1
9 {} {0.570846766048 0.779150259107 0.546810981022} 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
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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