iterations/neb0_image05_iter61.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 {} {0.848844082722 0.307583407864 0.0634318472135} Si1 1 0.0 1
14 {} {0.849314601475 0.385206160435 0.444360605808} Si2 2 0.0 1
14 {} {0.0987860313145 0.307387594585 0.192784677211} Si3 3 0.0 1
14 {} {0.0985241329655 0.383655912765 0.318077385515} Si4 4 0.0 1
14 {} {0.854956436448 0.539883285767 0.436689870491} Si5 5 0.0 1
14 {} {0.101065773659 0.536748791411 0.307326330504} Si6 6 0.0 1
14 {} {0.850165125513 0.459504616795 0.0628203993696} Si7 7 0.0 1
14 {} {0.845174430469 0.229645672252 0.441990469948} Si8 8 0.0 1
14 {} {0.0979502853133 0.458544823485 0.191075224684} Si9 9 0.0 1
14 {} {0.0950679967615 0.228934484811 0.314229629426} Si10 10 0.0 1
8 {} {0.345336431478 0.592302055526 0.515360422419} O1 11 0.0 1
14 {} {0.33170741976 0.655654140399 0.51587704917} Si11 12 0.0 1
8 {} {0.110415317788 0.590017310808 0.213396871649} O2 13 0.0 1
1 {} {0.0118587263794 0.593279504187 0.15179453965} H1 14 0.0 1
8 {} {0.334491476841 0.178193796265 0.540790843952} O3 15 0.0 1
1 {} {0.933381791282 0.175139829955 0.601556725381} H2 16 0.0 1
8 {} {0.0842213104717 0.177114893886 0.216236263805} O4 17 0.0 1
1 {} {0.182976096416 0.17373677033 0.155765076689} H3 18 0.0 1
14 {} {0.849304188917 0.307911413944 0.565104461841} Si12 19 0.0 1
14 {} {0.849654609986 0.384110084688 0.93827567138} Si13 20 0.0 1
14 {} {0.0994613153183 0.308830725828 0.693599253431} Si14 21 0.0 1
14 {} {0.0995210719897 0.386881639645 0.812517961125} Si15 22 0.0 1
14 {} {0.852260965158 0.538613532818 0.946618228664} Si16 23 0.0 1
14 {} {0.105968272412 0.541136138554 0.826922994839} Si17 24 0.0 1
14 {} {0.850321607216 0.46346368558 0.564017241739} Si18 25 0.0 1
14 {} {0.845134080655 0.228911428637 0.942425806754} Si19 26 0.0 1
14 {} {0.0989622495467 0.46534466415 0.693306784477} Si20 27 0.0 1
14 {} {0.0953840592045 0.229929952295 0.814982506925} Si21 28 0.0 1
8 {} {0.364031725853 0.589201127468 0.0471180380568} O5 29 0.0 1
1 {} {0.263059835999 0.593752864684 0.106247333389} H4 30 0.0 1
8 {} {0.133643758999 0.599357325033 0.756470632516} O6 31 0.0 1
1 {} {0.0303825703163 0.619737179696 0.732901550951} H5 32 0.0 1
8 {} {0.33437099534 0.177159689156 0.0408574526709} O7 33 0.0 1
1 {} {0.933104686446 0.17383319687 0.101179018836} H6 34 0.0 1
8 {} {0.0846285282539 0.178894175805 0.714811336408} O8 35 0.0 1
1 {} {0.183741105553 0.175495771171 0.654477126476} H7 36 0.0 1
14 {} {0.348760481322 0.307426814354 0.0634339527219} Si22 37 0.0 1
14 {} {0.348880831232 0.385192691724 0.443527715188} Si23 38 0.0 1
14 {} {0.598792594758 0.30766708455 0.19302967429} Si24 39 0.0 1
14 {} {0.599771425153 0.384039009052 0.318404728729} Si25 40 0.0 1
14 {} {0.352849737401 0.536780630325 0.430592439826} Si26 41 0.0 1
14 {} {0.607404777811 0.537529550179 0.308646687869} Si27 42 0.0 1
14 {} {0.351261153318 0.457913402729 0.0683098650414} Si28 43 0.0 1
14 {} {0.345032482903 0.229652447861 0.441868109839} Si29 44 0.0 1
14 {} {0.603272544765 0.458880289354 0.191594213106} Si30 45 0.0 1
14 {} {0.595066005837 0.229088403372 0.314359386643} Si31 46 0.0 1
8 {} {0.850539820608 0.593102237728 0.528369211272} O9 47 0.0 1
1 {} {0.936854390957 0.621212193332 0.514796763735} H8 48 0.0 1
8 {} {0.612767096228 0.590584095266 0.214169780631} O10 49 0.0 1
1 {} {0.512877778981 0.593394552815 0.152937388208} H9 50 0.0 1
8 {} {0.834395063624 0.178232071467 0.541060297058} O11 51 0.0 1
1 {} {0.433497171768 0.174926146117 0.60118605291} H10 52 0.0 1
8 {} {0.584462501458 0.177314453162 0.216227982735} O12 53 0.0 1
1 {} {0.683223563008 0.173996669224 0.155732926505} H11 54 0.0 1
14 {} {0.348707089216 0.3079835621 0.564350193979} Si32 55 0.0 1
14 {} {0.349115391921 0.383904724711 0.938770151054} Si33 56 0.0 1
14 {} {0.5986224494 0.308345475183 0.692922724823} Si34 57 0.0 1
14 {} {0.599239390236 0.386153118639 0.812935517984} Si35 58 0.0 1
14 {} {0.353975476757 0.536269918982 0.952702962156} Si36 59 0.0 1
14 {} {0.599468691925 0.539127890146 0.824140487094} Si37 60 0.0 1
14 {} {0.348329309478 0.462511546565 0.56509032788} Si38 61 0.0 1
14 {} {0.345156910146 0.228852684115 0.942575959351} Si39 62 0.0 1
14 {} {0.599561501607 0.464191986775 0.691901671308} Si40 63 0.0 1
14 {} {0.595007210083 0.22967893792 0.81490549832} Si41 64 0.0 1
8 {} {0.86012126705 0.59070355175 0.0437794379834} O13 65 0.0 1
1 {} {0.761169099708 0.593931823837 0.105324240474} H12 66 0.0 1
8 {} {0.590938141473 0.595127510328 0.741313722659} O14 67 0.0 1
14 {} {0.606240454728 0.658737933619 0.7363356632} Si42 68 0.0 1
8 {} {0.834324768632 0.177194649958 0.0406985159052} O15 69 0.0 1
1 {} {0.433117956829 0.173867440976 0.101366932106} H13 70 0.0 1
8 {} {0.584492516436 0.178576533912 0.714967166523} O16 71 0.0 1
1 {} {0.683581848028 0.175312966125 0.654565351738} H14 72 0.0 1
7 {} {0.488294471499 0.685810378264 0.612135596901} N 73 0.0 1
1 {} {0.413719702574 0.757084501223 0.669225296141} H16 74 0.0 1
9 {} {0.804630375039 0.676777635288 0.716782667617} F4 75 0.0 1
9 {} {0.348811607504 0.680492982978 0.382890613121} F5 76 0.0 1
9 {} {0.537105266051 0.686031689683 0.858914588032} F3 77 0.0 1
9 {} {0.138865063668 0.671335205759 0.561358961873} F1 78 0.0 1
9 {} {0.409109435661 0.793807484437 0.686054863972} F2 79 0.0 1
9 {} {0.617454605411 0.710591784371 0.53459737398} 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
@data
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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