iterations/neb0_image05_iter16.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 {} {0.848644243676 0.307328488378 0.0629795891417} Si1 1 0.0 1
14 {} {0.849182332942 0.385192610486 0.444559251696} Si2 2 0.0 1
14 {} {0.098546030399 0.307166529648 0.192720956844} Si3 3 0.0 1
14 {} {0.0987603438221 0.383284113282 0.317718131089} Si4 4 0.0 1
14 {} {0.857292114671 0.541671836379 0.436566685495} Si5 5 0.0 1
14 {} {0.102954059784 0.537396338481 0.306697531077} Si6 6 0.0 1
14 {} {0.847687168722 0.458634473439 0.0661042584469} Si7 7 0.0 1
14 {} {0.845027865613 0.229467337582 0.442023729328} Si8 8 0.0 1
14 {} {0.0992202433546 0.458391900804 0.192305382406} Si9 9 0.0 1
14 {} {0.0949152642337 0.228726894616 0.314040646478} Si10 10 0.0 1
8 {} {0.350195131158 0.592432867722 0.521834536444} O1 11 0.0 1
14 {} {0.334001500277 0.657718009037 0.52160455168} Si11 12 0.0 1
8 {} {0.112265272791 0.589605248846 0.211024810249} O2 13 0.0 1
1 {} {0.0124391172292 0.593679220021 0.150665181878} H1 14 0.0 1
8 {} {0.334045609721 0.177897288936 0.540968117285} O3 15 0.0 1
1 {} {0.933129434546 0.174923713247 0.601480631746} H2 16 0.0 1
8 {} {0.0838046049723 0.17706016024 0.215945930423} O4 17 0.0 1
1 {} {0.182818325702 0.173517344375 0.155854663306} H3 18 0.0 1
14 {} {0.848954585621 0.307828077065 0.564704068063} Si12 19 0.0 1
14 {} {0.849232970547 0.383945880454 0.939098936561} Si13 20 0.0 1
14 {} {0.0987434049648 0.308514789865 0.693986802252} Si14 21 0.0 1
14 {} {0.0997829769043 0.386759214525 0.812501941569} Si15 22 0.0 1
14 {} {0.849710710143 0.537050993869 0.94945228493} Si16 23 0.0 1
14 {} {0.0991654777786 0.540488726372 0.825001541791} Si17 24 0.0 1
14 {} {0.850577716822 0.464061792323 0.561753146438} Si18 25 0.0 1
14 {} {0.845068710995 0.22869142926 0.942554123803} Si19 26 0.0 1
14 {} {0.0996745551263 0.464763246828 0.691086417142} Si20 27 0.0 1
14 {} {0.0951535749212 0.229685176222 0.81502615824} Si21 28 0.0 1
8 {} {0.362433431234 0.589022719277 0.0462682906164} O5 29 0.0 1
1 {} {0.262296399436 0.593632471492 0.106296678168} H4 30 0.0 1
8 {} {0.124310475927 0.59940845004 0.763537571634} O6 31 0.0 1
1 {} {0.0507148963201 0.626683758574 0.719330784563} H5 32 0.0 1
8 {} {0.333939937728 0.1771556528 0.0411130241628} O7 33 0.0 1
1 {} {0.933006959056 0.173650391892 0.10121309924} H6 34 0.0 1
8 {} {0.0841430906786 0.178944710889 0.714374243118} O8 35 0.0 1
1 {} {0.183580751927 0.17532385867 0.654494009775} H7 36 0.0 1
14 {} {0.3486038305 0.307325284118 0.0630754220169} Si22 37 0.0 1
14 {} {0.3493620877 0.384735377435 0.443857898602} Si23 38 0.0 1
14 {} {0.59868684898 0.30743218401 0.192664759586} Si24 39 0.0 1
14 {} {0.599629229403 0.383589682005 0.317797359608} Si25 40 0.0 1
14 {} {0.35258416589 0.539153638833 0.433152984378} Si26 41 0.0 1
14 {} {0.606393903755 0.539431374822 0.30999364471} Si27 42 0.0 1
14 {} {0.35171073272 0.458490541952 0.0674494008113} Si28 43 0.0 1
14 {} {0.344958539635 0.229205204404 0.441856338704} Si29 44 0.0 1
14 {} {0.600745449182 0.459688147947 0.196301972012} Si30 45 0.0 1
14 {} {0.59503681413 0.228934532744 0.314071636763} Si31 46 0.0 1
8 {} {0.856100745742 0.593755633427 0.529007166397} O9 47 0.0 1
1 {} {0.946583250661 0.62120175371 0.525793289113} H8 48 0.0 1
8 {} {0.614939923048 0.590212472524 0.210348350163} O10 49 0.0 1
1 {} {0.513774396161 0.594152343376 0.150667149776} H9 50 0.0 1
8 {} {0.833900599592 0.178234393318 0.541330274903} O11 51 0.0 1
1 {} {0.433116801499 0.174534701344 0.601194997036} H10 52 0.0 1
8 {} {0.584143683331 0.177301951709 0.215855928902} O12 53 0.0 1
1 {} {0.683087540305 0.173733667782 0.155694756276} H11 54 0.0 1
14 {} {0.348408863096 0.307542785406 0.564665711126} Si32 55 0.0 1
14 {} {0.349981256822 0.384004275043 0.939509952522} Si33 56 0.0 1
14 {} {0.598671107273 0.308067827355 0.693300104775} Si34 57 0.0 1
14 {} {0.599537586154 0.386036994456 0.812197216969} Si35 58 0.0 1
14 {} {0.350690564171 0.536817465491 0.950967502337} Si36 59 0.0 1
14 {} {0.598463451769 0.540127503506 0.823302696639} Si37 60 0.0 1
14 {} {0.350394939723 0.463123280213 0.562704973433} Si38 61 0.0 1
14 {} {0.345068519469 0.228689558962 0.9426700115} Si39 62 0.0 1
14 {} {0.600615411177 0.464404630404 0.691389521057} Si40 63 0.0 1
14 {} {0.595007578218 0.229445671036 0.81496480594} Si41 64 0.0 1
8 {} {0.862500992529 0.58960970623 0.0438175996987} O13 65 0.0 1
1 {} {0.762775937742 0.593665662364 0.104860206444} H12 66 0.0 1
8 {} {0.591861528067 0.595461392881 0.742429389943} O14 67 0.0 1
14 {} {0.604448786908 0.659997121919 0.742430123511} Si42 68 0.0 1
8 {} {0.834063639155 0.177172451659 0.0410320034654} O15 69 0.0 1
1 {} {0.432982555161 0.17365390868 0.10120424417} H13 70 0.0 1
8 {} {0.583956989479 0.178600835192 0.714606080043} O16 71 0.0 1
1 {} {0.683308336261 0.175163791201 0.654584286006} H14 72 0.0 1
7 {} {0.468260112222 0.686570532003 0.629720211705} N 73 0.0 1
1 {} {0.440627740536 0.749764191787 0.650237827845} H16 74 0.0 1
9 {} {0.802961542719 0.676926694031 0.7203930432} F4 75 0.0 1
9 {} {0.340798029974 0.679186742867 0.385818166669} F5 76 0.0 1
9 {} {0.549475349492 0.68087466357 0.876445155935} F3 77 0.0 1
9 {} {0.131298811469 0.667586805744 0.564631734239} F1 78 0.0 1
9 {} {0.430031143068 0.783312439423 0.665814510564} F2 79 0.0 1
9 {} {0.571074067814 0.727808778488 0.513553202803} 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
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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