iterations/neb0_image02_iter71.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 {} {0.84834527243 0.3070722362 0.0632812399836} Si1 1 0.0 1
14 {} {0.848368783012 0.385193279855 0.444819934793} Si2 2 0.0 1
14 {} {0.0982254893402 0.306966224101 0.193178356176} Si3 3 0.0 1
14 {} {0.0980899050616 0.383136140802 0.318194179305} Si4 4 0.0 1
14 {} {0.85473709784 0.540785312118 0.435780389376} Si5 5 0.0 1
14 {} {0.102997353588 0.537141020012 0.307961456851} Si6 6 0.0 1
14 {} {0.850600074624 0.458414190547 0.0647818484379} Si7 7 0.0 1
14 {} {0.844867620903 0.229167946378 0.442096977869} Si8 8 0.0 1
14 {} {0.099348131631 0.458168440973 0.193057004838} Si9 9 0.0 1
14 {} {0.0947847431841 0.228460851119 0.314177963145} Si10 10 0.0 1
8 {} {0.35636209503 0.592417927929 0.519882818148} O1 11 0.0 1
14 {} {0.335802207966 0.656221804823 0.525316456721} Si11 12 0.0 1
8 {} {0.111066539689 0.589635315496 0.212470219009} O2 13 0.0 1
1 {} {0.0114125384637 0.593367819933 0.152053799585} H1 14 0.0 1
8 {} {0.334023081771 0.177835032001 0.541354841753} O3 15 0.0 1
1 {} {0.933173117357 0.174699343771 0.601735159567} H2 16 0.0 1
8 {} {0.0838216226126 0.176771355732 0.216047125948} O4 17 0.0 1
1 {} {0.182763177114 0.17330571189 0.155833307996} H3 18 0.0 1
14 {} {0.848687656569 0.307615006546 0.564531146902} Si12 19 0.0 1
14 {} {0.849430474089 0.383540145141 0.938950099292} Si13 20 0.0 1
14 {} {0.0987494059036 0.307964177637 0.693464357686} Si14 21 0.0 1
14 {} {0.0992341648194 0.385964111265 0.812214698662} Si15 22 0.0 1
14 {} {0.851183958371 0.537232251698 0.949313860261} Si16 23 0.0 1
14 {} {0.100950759209 0.541119785908 0.82407055812} Si17 24 0.0 1
14 {} {0.849961300221 0.463925629078 0.562921860262} Si18 25 0.0 1
14 {} {0.844913043065 0.228431501005 0.942612531973} Si19 26 0.0 1
14 {} {0.0987565639192 0.464747194316 0.693349519052} Si20 27 0.0 1
14 {} {0.0950007269365 0.229262335027 0.814913716038} Si21 28 0.0 1
8 {} {0.362115729358 0.58872995238 0.0468617255949} O5 29 0.0 1
1 {} {0.261967989585 0.593540407505 0.106296355004} H4 30 0.0 1
8 {} {0.118979758849 0.59795884692 0.74906376166} O6 31 0.0 1
1 {} {0.0201730425822 0.621803112546 0.738933530419} H5 32 0.0 1
8 {} {0.333920646124 0.176730247308 0.0410569165214} O7 33 0.0 1
1 {} {0.932876566689 0.173387461688 0.101243791795} H6 34 0.0 1
8 {} {0.0840889637446 0.178300026663 0.714757665102} O8 35 0.0 1
1 {} {0.183422545324 0.174864494877 0.654687525693} H7 36 0.0 1
14 {} {0.348197263237 0.306926331954 0.0632953492646} Si22 37 0.0 1
14 {} {0.348646444264 0.384913094184 0.444157680097} Si23 38 0.0 1
14 {} {0.598266051789 0.307028761213 0.19310661169} Si24 39 0.0 1
14 {} {0.598960838493 0.383331152177 0.317754316352} Si25 40 0.0 1
14 {} {0.354381909651 0.538826073757 0.432941373202} Si26 41 0.0 1
14 {} {0.606017703652 0.537566878659 0.308130345122} Si27 42 0.0 1
14 {} {0.349829349251 0.457883625711 0.0668016703786} Si28 43 0.0 1
14 {} {0.344889753838 0.229075865402 0.44199745931} Si29 44 0.0 1
14 {} {0.601430203109 0.458513264315 0.192675171445} Si30 45 0.0 1
14 {} {0.594866439743 0.228498486765 0.314133821277} Si31 46 0.0 1
8 {} {0.848026295285 0.594569673902 0.52259171754} O9 47 0.0 1
1 {} {0.940232382551 0.621446442187 0.518063572519} H8 48 0.0 1
8 {} {0.613988815797 0.589611602972 0.211712906693} O10 49 0.0 1
1 {} {0.512864587615 0.593480448142 0.152496137999} H9 50 0.0 1
8 {} {0.833920427757 0.177961539466 0.541553599527} O11 51 0.0 1
1 {} {0.433249674073 0.174523832851 0.601520438592} H10 52 0.0 1
8 {} {0.583994149877 0.176792329983 0.216030054875} O12 53 0.0 1
1 {} {0.682894909163 0.173379178188 0.155765826948} H11 54 0.0 1
14 {} {0.348532304611 0.307468518527 0.56432169045} Si32 55 0.0 1
14 {} {0.348852441428 0.383434870498 0.939340298685} Si33 56 0.0 1
14 {} {0.598521746348 0.307624935023 0.693285608393} Si34 57 0.0 1
14 {} {0.59912641833 0.385356216059 0.812665874936} Si35 58 0.0 1
14 {} {0.349488656879 0.536397552961 0.951490969453} Si36 59 0.0 1
14 {} {0.598416899274 0.538513877767 0.825374305837} Si37 60 0.0 1
14 {} {0.348852541593 0.463249004 0.563589371341} Si38 61 0.0 1
14 {} {0.344852958445 0.228342371847 0.942735999751} Si39 62 0.0 1
14 {} {0.599682117356 0.463552994455 0.692494601287} Si40 63 0.0 1
14 {} {0.594808036515 0.229101550147 0.814944502924} Si41 64 0.0 1
8 {} {0.861652653301 0.589798776445 0.0443903663422} O13 65 0.0 1
1 {} {0.761637334279 0.593811562588 0.104612167746} H12 66 0.0 1
8 {} {0.592736811079 0.593595996799 0.744271327118} O14 67 0.0 1
14 {} {0.59953097348 0.65764481626 0.743693383936} Si42 68 0.0 1
8 {} {0.833986155223 0.176821626915 0.0409619439366} O15 69 0.0 1
1 {} {0.432860405066 0.173342606684 0.10131078564} H13 70 0.0 1
8 {} {0.583972336258 0.178118292111 0.714877933205} O16 71 0.0 1
1 {} {0.683298608141 0.174820561346 0.654756293709} H14 72 0.0 1
7 {} {0.458273485043 0.682678364431 0.638933989637} N 73 0.0 1
1 {} {0.450807499385 0.72374339738 0.642609320605} H16 74 0.0 1
9 {} {0.800201175084 0.673655056039 0.719618410334} F4 75 0.0 1
9 {} {0.37854059713 0.680320254021 0.39286235803} F5 76 0.0 1
9 {} {0.560155009769 0.679700508453 0.878870137166} F3 77 0.0 1
9 {} {0.129087354885 0.668152699463 0.541675134486} F1 78 0.0 1
9 {} {0.4441900807 0.79228785467 0.650787729274} F2 79 0.0 1
9 {} {0.576118649954 0.784694818944 0.533782099369} 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