./iterations/neb0_image01_iter55.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.84791328962 0.306698269028 0.0634291681928} Si1 1 0.0 1
14 {} {0.848054594988 0.385082945648 0.444819215812} Si2 2 0.0 1
14 {} {0.0977560123757 0.30672686889 0.193257441514} Si3 3 0.0 1
14 {} {0.0979432654442 0.383008039909 0.318083068303} Si4 4 0.0 1
14 {} {0.853477006174 0.540649464743 0.435019438206} Si5 5 0.0 1
14 {} {0.102998837002 0.537136979815 0.308737562385} Si6 6 0.0 1
14 {} {0.849779994502 0.458194615586 0.0646831246732} Si7 7 0.0 1
14 {} {0.844332672822 0.22887249007 0.441983001174} Si8 8 0.0 1
14 {} {0.0990224057643 0.458237325219 0.193150240966} Si9 9 0.0 1
14 {} {0.0943667089908 0.228215205497 0.314234432936} Si10 10 0.0 1
8 {} {0.362329858745 0.593020107175 0.518081328932} O1 11 0.0 1
14 {} {0.345350455769 0.656998750448 0.521115071798} Si11 12 0.0 1
8 {} {0.111366804566 0.589582658846 0.213054314562} O2 13 0.0 1
1 {} {0.0115964921905 0.593053122628 0.152741520394} H1 14 0.0 1
8 {} {0.333575528377 0.177666436269 0.541557173917} O3 15 0.0 1
1 {} {0.932786716159 0.17451179183 0.601901091658} H2 16 0.0 1
8 {} {0.0833596415653 0.176560548609 0.216013985521} O4 17 0.0 1
1 {} {0.182351187549 0.173105524919 0.155815962677} H3 18 0.0 1
14 {} {0.847827491166 0.307340268672 0.564248057564} Si12 19 0.0 1
14 {} {0.849112376382 0.383126739532 0.939060935358} Si13 20 0.0 1
14 {} {0.0980089909743 0.307458441422 0.69312104779} Si14 21 0.0 1
14 {} {0.0989601824427 0.385370249281 0.812054035175} Si15 22 0.0 1
14 {} {0.850086876105 0.536918100789 0.948784599384} Si16 23 0.0 1
14 {} {0.0988544328131 0.540609537147 0.822610306134} Si17 24 0.0 1
14 {} {0.8497246846 0.46388732507 0.563168810389} Si18 25 0.0 1
14 {} {0.844285108521 0.228122321779 0.94269777104} Si19 26 0.0 1
14 {} {0.0986715526101 0.46411708469 0.693255868898} Si20 27 0.0 1
14 {} {0.0943181784107 0.228887082342 0.814950616685} Si21 28 0.0 1
8 {} {0.360975492295 0.588623564726 0.0461817760622} O5 29 0.0 1
1 {} {0.261366738512 0.593202287391 0.106168223679} H4 30 0.0 1
8 {} {0.111602699156 0.596432378063 0.742455943176} O6 31 0.0 1
1 {} {0.0149381091659 0.621341218985 0.740761101706} H5 32 0.0 1
8 {} {0.333310436598 0.176439932896 0.0410674989442} O7 33 0.0 1
1 {} {0.932455524754 0.173169039439 0.101328311601} H6 34 0.0 1
8 {} {0.0835552956957 0.177865660982 0.714953745656} O8 35 0.0 1
1 {} {0.182894976644 0.174536149841 0.654855424296} H7 36 0.0 1
14 {} {0.347714212713 0.306632744661 0.0634969841246} Si22 37 0.0 1
14 {} {0.348279442571 0.384969848587 0.444526704239} Si23 38 0.0 1
14 {} {0.597791342188 0.306604128609 0.193073158865} Si24 39 0.0 1
14 {} {0.598383871064 0.382894911662 0.317729002957} Si25 40 0.0 1
14 {} {0.355364118279 0.538815761413 0.432752458872} Si26 41 0.0 1
14 {} {0.605577932118 0.536869751295 0.307156841642} Si27 42 0.0 1
14 {} {0.348636920226 0.45786023658 0.0657267246853} Si28 43 0.0 1
14 {} {0.344497000699 0.228816071811 0.441947884988} Si29 44 0.0 1
14 {} {0.600027436321 0.457994050529 0.192139535909} Si30 45 0.0 1
14 {} {0.594422270084 0.228127769914 0.314061824392} Si31 46 0.0 1
8 {} {0.842886053158 0.595671070201 0.51763996351} O9 47 0.0 1
1 {} {0.939776414389 0.620953628042 0.517810201012} H8 48 0.0 1
8 {} {0.613613739846 0.588934209008 0.210769563587} O10 49 0.0 1
1 {} {0.51238526924 0.592887319116 0.151705316101} H9 50 0.0 1
8 {} {0.833481769647 0.177773311521 0.54173492545} O11 51 0.0 1
1 {} {0.432802678633 0.174387283325 0.601760334093} H10 52 0.0 1
8 {} {0.583488527537 0.176434346995 0.215944065289} O12 53 0.0 1
1 {} {0.682438291433 0.173038487783 0.15569808713} H11 54 0.0 1
14 {} {0.348041545677 0.307295887322 0.56416576669} Si32 55 0.0 1
14 {} {0.348489592585 0.383043337499 0.939304862149} Si33 56 0.0 1
14 {} {0.597928164205 0.3074209047 0.693315279427} Si34 57 0.0 1
14 {} {0.598765742519 0.385189586999 0.812631368163} Si35 58 0.0 1
14 {} {0.347467755639 0.536490345836 0.950262043975} Si36 59 0.0 1
14 {} {0.597083015394 0.538626694769 0.824967673176} Si37 60 0.0 1
14 {} {0.348997189187 0.463357827685 0.563913441382} Si38 61 0.0 1
14 {} {0.344161118697 0.228073379696 0.942797799303} Si39 62 0.0 1
14 {} {0.599497254026 0.463508733116 0.692695347388} Si40 63 0.0 1
14 {} {0.594241483458 0.228877788856 0.815061200974} Si41 64 0.0 1
8 {} {0.861808849797 0.589327139952 0.0443241374214} O13 65 0.0 1
1 {} {0.761831837486 0.593282023829 0.104679986852} H12 66 0.0 1
8 {} {0.592025393301 0.593696904954 0.742951892725} O14 67 0.0 1
14 {} {0.60359929059 0.65779547449 0.741235516618} Si42 68 0.0 1
8 {} {0.833525684133 0.176514533754 0.0410302340808} O15 69 0.0 1
1 {} {0.432324198281 0.173037010987 0.101267317002} H13 70 0.0 1
8 {} {0.583494374018 0.177878399328 0.715032022542} O16 71 0.0 1
1 {} {0.68284624693 0.174599606351 0.654917762271} H14 72 0.0 1
7 {} {0.467743105761 0.683910684462 0.634499444807} N 73 0.0 1
1 {} {0.457646224502 0.724790261015 0.640344903932} H16 74 0.0 1
9 {} {0.80693127407 0.672138582278 0.72131771235} F4 75 0.0 1
9 {} {0.390729126082 0.680338016462 0.388184387984} F5 76 0.0 1
9 {} {0.562245338954 0.681045843281 0.875082491018} F3 77 0.0 1
9 {} {0.140262593674 0.670407512003 0.53613849775} F1 78 0.0 1
9 {} {0.424241503427 0.793546889793 0.665632849292} F2 79 0.0 1
9 {} {0.57923688688 0.795807490904 0.563422581788} 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
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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