iterations/neb0_image08_iter31.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849321954072 0.307785672773 0.0626118741807} Si1 1 0.0 1
14 {} {0.849876500716 0.385245783531 0.444390306429} Si2 2 0.0 1
14 {} {0.0992294595726 0.307505692682 0.19261336001} Si3 3 0.0 1
14 {} {0.0992023779405 0.3835365908 0.317613407615} Si4 4 0.0 1
14 {} {0.858628142656 0.54226295318 0.438602193777} Si5 5 0.0 1
14 {} {0.103946296196 0.537851876361 0.305974195917} Si6 6 0.0 1
14 {} {0.847829186553 0.458899692662 0.0663335621394} Si7 7 0.0 1
14 {} {0.845637062802 0.229838215423 0.442200415717} Si8 8 0.0 1
14 {} {0.0994645932842 0.458666097593 0.192552538391} Si9 9 0.0 1
14 {} {0.0954031837212 0.229089559175 0.313707926068} Si10 10 0.0 1
8 {} {0.355751549833 0.595797668272 0.515718263153} O1 11 0.0 1
14 {} {0.349756100214 0.661653825322 0.517702064846} Si11 12 0.0 1
8 {} {0.112769008043 0.589448739626 0.209206216549} O2 13 0.0 1
1 {} {0.0127177014496 0.594057740573 0.149627716048} H1 14 0.0 1
8 {} {0.334605389649 0.178066737971 0.540505976717} O3 15 0.0 1
1 {} {0.933539119909 0.175213384607 0.601147315229} H2 16 0.0 1
8 {} {0.0842898599578 0.177346996377 0.215946656559} O4 17 0.0 1
1 {} {0.183309429004 0.173817910929 0.155816049093} H3 18 0.0 1
14 {} {0.849811897117 0.308075123963 0.564956048194} Si12 19 0.0 1
14 {} {0.849506754647 0.384458323364 0.939084970471} Si13 20 0.0 1
14 {} {0.0995181911675 0.309233281083 0.694488678552} Si14 21 0.0 1
14 {} {0.100248285958 0.387695045436 0.813086335804} Si15 22 0.0 1
14 {} {0.851594376364 0.537226597538 0.950640529072} Si16 23 0.0 1
14 {} {0.102148038461 0.542615448235 0.821889623971} Si17 24 0.0 1
14 {} {0.850901854875 0.464311062672 0.560306138867} Si18 25 0.0 1
14 {} {0.845651632497 0.229109161087 0.942590010118} Si19 26 0.0 1
14 {} {0.100614243542 0.466149540415 0.690994786884} Si20 27 0.0 1
14 {} {0.09577986694 0.230239705826 0.814896162162} Si21 28 0.0 1
8 {} {0.363779260623 0.589230949929 0.0465390386245} O5 29 0.0 1
1 {} {0.263360026894 0.593937107189 0.106411630161} H4 30 0.0 1
8 {} {0.115317292321 0.603336805067 0.780392562157} O6 31 0.0 1
1 {} {0.0916616365511 0.625480297972 0.705286071235} H5 32 0.0 1
8 {} {0.334521973999 0.177583240947 0.0410706680106} O7 33 0.0 1
1 {} {0.933580502322 0.17398324655 0.101068617038} H6 34 0.0 1
8 {} {0.084673291842 0.179635881629 0.713997002703} O8 35 0.0 1
1 {} {0.184224748523 0.175857722912 0.654231260434} H7 36 0.0 1
14 {} {0.349315496534 0.307796060096 0.0627303408995} Si22 37 0.0 1
14 {} {0.349822436064 0.385058540437 0.443477719416} Si23 38 0.0 1
14 {} {0.599388857597 0.307979637469 0.192583384386} Si24 39 0.0 1
14 {} {0.600444337354 0.383889125697 0.318164549841} Si25 40 0.0 1
14 {} {0.353790801833 0.542389204357 0.435800861305} Si26 41 0.0 1
14 {} {0.606707152195 0.540558325601 0.310605265742} Si27 42 0.0 1
14 {} {0.353157950214 0.45887554291 0.0683081713826} Si28 43 0.0 1
14 {} {0.34533539035 0.22955125733 0.442013416892} Si29 44 0.0 1
14 {} {0.602137090965 0.460401492758 0.197864963197} Si30 45 0.0 1
14 {} {0.595566091488 0.229532184932 0.313885691624} Si31 46 0.0 1
8 {} {0.867606303897 0.591818889795 0.536374001281} O9 47 0.0 1
1 {} {0.949238547734 0.621777594393 0.528882208869} H8 48 0.0 1
8 {} {0.615218578311 0.591240739444 0.211482180297} O10 49 0.0 1
1 {} {0.514674501691 0.594959749274 0.151614481906} H9 50 0.0 1
8 {} {0.83437040197 0.178439866254 0.540905701326} O11 51 0.0 1
1 {} {0.433654833879 0.174692908201 0.600764793348} H10 52 0.0 1
8 {} {0.584745772729 0.177858183618 0.215920054382} O12 53 0.0 1
1 {} {0.683696475421 0.174256686361 0.155745470877} H11 54 0.0 1
14 {} {0.348934498266 0.307857877918 0.564707372496} Si32 55 0.0 1
14 {} {0.35077697961 0.384652911452 0.939771996097} Si33 56 0.0 1
14 {} {0.59925563984 0.308540946655 0.693578728372} Si34 57 0.0 1
14 {} {0.600074430908 0.386602279642 0.812239723045} Si35 58 0.0 1
14 {} {0.352220248379 0.536983144367 0.952617286542} Si36 59 0.0 1
14 {} {0.600281412374 0.540720172256 0.820973752464} Si37 60 0.0 1
14 {} {0.351110234062 0.464331274442 0.5609606687} Si38 61 0.0 1
14 {} {0.345784376073 0.229111576554 0.942729766023} Si39 62 0.0 1
14 {} {0.601267311355 0.464732663368 0.691362934004} Si40 63 0.0 1
14 {} {0.59564119786 0.229845798466 0.814664183695} Si41 64 0.0 1
8 {} {0.861514006282 0.589864000195 0.0437253839497} O13 65 0.0 1
1 {} {0.763032130426 0.594295891693 0.105134998966} H12 66 0.0 1
8 {} {0.59707156294 0.596157022921 0.744298807269} O14 67 0.0 1
14 {} {0.594065551104 0.661543125877 0.745219436327} Si42 68 0.0 1
8 {} {0.834584978526 0.177584372669 0.0409185957119} O15 69 0.0 1
1 {} {0.433555802499 0.174107013405 0.101215903599} H13 70 0.0 1
8 {} {0.584470300608 0.179001930219 0.714407492988} O16 71 0.0 1
1 {} {0.683826398322 0.175515132824 0.654373678171} H14 72 0.0 1
7 {} {0.441846799618 0.687533043788 0.650342177873} N 73 0.0 1
1 {} {0.440557422451 0.750699092821 0.651948731264} H16 74 0.0 1
9 {} {0.790575148136 0.679364153028 0.720199115651} F4 75 0.0 1
9 {} {0.274286037117 0.679400169638 0.385186851384} F5 76 0.0 1
9 {} {0.547206130353 0.679871231472 0.881987117335} F3 77 0.0 1
9 {} {0.139135202176 0.66499900944 0.578726562252} F1 78 0.0 1
9 {} {0.435377437887 0.790256060104 0.660384937778} F2 79 0.0 1
9 {} {0.558549669406 0.675544732108 0.471251723158} F6 80 0.0 1
@end
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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
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end