iterations/neb0_image06_iter43.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849196231261 0.307654911727 0.0638781057013} Si1 1 0.0 1
14 {} {0.850090291141 0.38514227699 0.443510047205} Si2 2 0.0 1
14 {} {0.0991394734894 0.307507608493 0.191809086181} Si3 3 0.0 1
14 {} {0.0992265643519 0.383628366458 0.318736225351} Si4 4 0.0 1
14 {} {0.85605582714 0.540315834097 0.436923548316} Si5 5 0.0 1
14 {} {0.102953086502 0.537748124602 0.307510245553} Si6 6 0.0 1
14 {} {0.850762092718 0.458948705038 0.0661809592048} Si7 7 0.0 1
14 {} {0.845333622277 0.229701050228 0.441899771504} Si8 8 0.0 1
14 {} {0.100176634467 0.458740265991 0.191812089967} Si9 9 0.0 1
14 {} {0.0951716000178 0.228960218464 0.314148737946} Si10 10 0.0 1
8 {} {0.358409783661 0.591833269491 0.519601733766} O1 11 0.0 1
14 {} {0.31442360994 0.654875920169 0.519837125614} Si11 12 0.0 1
8 {} {0.11121879752 0.59022573557 0.212085171368} O2 13 0.0 1
1 {} {0.011942373004 0.592981752609 0.15031730889} H1 14 0.0 1
8 {} {0.334646071374 0.178105505658 0.540507800203} O3 15 0.0 1
1 {} {0.933498178666 0.175296862015 0.601354674315} H2 16 0.0 1
8 {} {0.0842680123639 0.177122749366 0.216252381784} O4 17 0.0 1
1 {} {0.183170548589 0.173884804436 0.155747757633} H3 18 0.0 1
14 {} {0.849401409596 0.30801243842 0.565942713257} Si12 19 0.0 1
14 {} {0.849495287927 0.384118292322 0.937761480483} Si13 20 0.0 1
14 {} {0.0994546636837 0.309046013337 0.693017661061} Si14 21 0.0 1
14 {} {0.100180147891 0.387583877859 0.813928841671} Si15 22 0.0 1
14 {} {0.849656859426 0.537948878329 0.947825423517} Si16 23 0.0 1
14 {} {0.105549852635 0.542842985428 0.826209663086} Si17 24 0.0 1
14 {} {0.851029934267 0.463725594736 0.564620250002} Si18 25 0.0 1
14 {} {0.845288322055 0.228956437226 0.942334148624} Si19 26 0.0 1
14 {} {0.0997684380743 0.466843082117 0.691515764441} Si20 27 0.0 1
14 {} {0.0955428786061 0.229950637888 0.815325065968} Si21 28 0.0 1
8 {} {0.364586530803 0.589126835847 0.0461395350434} O5 29 0.0 1
1 {} {0.264220447741 0.593648105764 0.105366843948} H4 30 0.0 1
8 {} {0.144355700575 0.603596606389 0.765747866072} O6 31 0.0 1
1 {} {0.0511758965017 0.617807671614 0.724054181382} H5 32 0.0 1
8 {} {0.334402975443 0.177272534851 0.0408210490949} O7 33 0.0 1
1 {} {0.933404759748 0.174002154951 0.10114336535} H6 34 0.0 1
8 {} {0.0846184890432 0.179168372153 0.714472274365} O8 35 0.0 1
1 {} {0.184012918297 0.17578235928 0.654260518986} H7 36 0.0 1
14 {} {0.349175128311 0.307701144468 0.0639104974042} Si22 37 0.0 1
14 {} {0.348746164314 0.385950558694 0.443243040897} Si23 38 0.0 1
14 {} {0.599112262545 0.307704476914 0.191825688891} Si24 39 0.0 1
14 {} {0.599826317496 0.383882522436 0.319294627835} Si25 40 0.0 1
14 {} {0.355220863446 0.536865170262 0.428186440271} Si26 41 0.0 1
14 {} {0.608272744763 0.538621574515 0.308349380393} Si27 42 0.0 1
14 {} {0.351237720217 0.458365819068 0.0691686866798} Si28 43 0.0 1
14 {} {0.345264811449 0.229618280229 0.441654441362} Si29 44 0.0 1
14 {} {0.601869003303 0.459361542532 0.192951923356} Si30 45 0.0 1
14 {} {0.59537557057 0.229263984272 0.314253259177} Si31 46 0.0 1
8 {} {0.857321464508 0.592303511318 0.533436720744} O9 47 0.0 1
1 {} {0.937730846406 0.620980537256 0.517450381974} H8 48 0.0 1
8 {} {0.613634696231 0.591572860315 0.213955004012} O10 49 0.0 1
1 {} {0.513399503211 0.593495853739 0.152905304138} H9 50 0.0 1
8 {} {0.834366686528 0.178243678482 0.540815933386} O11 51 0.0 1
1 {} {0.433736347863 0.174916570225 0.600995479978} H10 52 0.0 1
8 {} {0.584621478524 0.177531800792 0.216145801408} O12 53 0.0 1
1 {} {0.683507445817 0.174248129701 0.155667969988} H11 54 0.0 1
14 {} {0.349001193369 0.30827166745 0.565418667724} Si32 55 0.0 1
14 {} {0.350051620684 0.384354104082 0.938619513734} Si33 56 0.0 1
14 {} {0.599070383645 0.308414592058 0.692493770587} Si34 57 0.0 1
14 {} {0.59932731254 0.386257211438 0.814042626531} Si35 58 0.0 1
14 {} {0.349752246252 0.536269377747 0.952256944974} Si36 59 0.0 1
14 {} {0.596604466593 0.538414206105 0.826067325025} Si37 60 0.0 1
14 {} {0.349408096333 0.464600466833 0.564855379449} Si38 61 0.0 1
14 {} {0.345569612545 0.22892335597 0.942459068606} Si39 62 0.0 1
14 {} {0.600214263891 0.46437626259 0.689536286753} Si40 63 0.0 1
14 {} {0.595329039955 0.229643768371 0.815012335975} Si41 64 0.0 1
8 {} {0.860604992897 0.590455233181 0.0441578707572} O13 65 0.0 1
1 {} {0.761627060045 0.594073382622 0.105143647751} H12 66 0.0 1
8 {} {0.593570387693 0.594293248158 0.742597061639} O14 67 0.0 1
14 {} {0.601706696589 0.659085680778 0.738130766667} Si42 68 0.0 1
8 {} {0.834534363938 0.177301343442 0.0406470072966} O15 69 0.0 1
1 {} {0.433290804872 0.174080460167 0.101315049296} H13 70 0.0 1
8 {} {0.584535996937 0.178656534873 0.714795505836} O16 71 0.0 1
1 {} {0.683775141338 0.175483937214 0.654381736232} H14 72 0.0 1
7 {} {0.475751869617 0.688512527817 0.613375863182} N 73 0.0 1
1 {} {0.429006993524 0.753563570904 0.658482257155} H16 74 0.0 1
9 {} {0.796311593964 0.680339863169 0.715035537011} F4 75 0.0 1
9 {} {0.310868793292 0.68143095913 0.384780586448} F5 76 0.0 1
9 {} {0.536642791241 0.683363777859 0.864984513787} F3 77 0.0 1
9 {} {0.124772860716 0.670396784079 0.57428831649} F1 78 0.0 1
9 {} {0.429101573562 0.794112286062 0.667305094996} F2 79 0.0 1
9 {} {0.607365208769 0.697024830318 0.527258563035} 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