iterations/neb0_image08_iter10.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 {} {0.849362513898 0.307898472752 0.0624916070824} Si1 1 0.0 1
14 {} {0.849998620689 0.385344974603 0.444293163012} Si2 2 0.0 1
14 {} {0.0992834607221 0.307610725902 0.192383389735} Si3 3 0.0 1
14 {} {0.0995425496227 0.383576702853 0.317639069761} Si4 4 0.0 1
14 {} {0.859866957422 0.542623349439 0.438285757156} Si5 5 0.0 1
14 {} {0.102945153207 0.537612530084 0.305407052225} Si6 6 0.0 1
14 {} {0.847086021951 0.459129209601 0.0665837954813} Si7 7 0.0 1
14 {} {0.845737146362 0.229978992947 0.442183932476} Si8 8 0.0 1
14 {} {0.0992744115736 0.458628865955 0.191984755291} Si9 9 0.0 1
14 {} {0.0954816534253 0.229198154429 0.313725519658} Si10 10 0.0 1
8 {} {0.329040779469 0.590869162606 0.528226080547} O1 11 0.0 1
14 {} {0.342759855902 0.657162027876 0.521265375085} Si11 12 0.0 1
8 {} {0.113095820763 0.589661811562 0.208871877036} O2 13 0.0 1
1 {} {0.0129686485764 0.594262264879 0.149124607571} H1 14 0.0 1
8 {} {0.334641492283 0.178046160728 0.54039541269} O3 15 0.0 1
1 {} {0.933570945024 0.17528126077 0.601059281376} H2 16 0.0 1
8 {} {0.0843814779899 0.177448093003 0.215953427948} O4 17 0.0 1
1 {} {0.183362936452 0.17391199045 0.155819744147} H3 18 0.0 1
14 {} {0.849982693252 0.308238018111 0.565067989638} Si12 19 0.0 1
14 {} {0.84935182154 0.384626805341 0.9389404635} Si13 20 0.0 1
14 {} {0.0996071193345 0.309479024805 0.694618821192} Si14 21 0.0 1
14 {} {0.100590632695 0.388082943109 0.813076367289} Si15 22 0.0 1
14 {} {0.852380897432 0.537511426493 0.95033233306} Si16 23 0.0 1
14 {} {0.103319280629 0.541195492023 0.822280001272} Si17 24 0.0 1
14 {} {0.851318870137 0.464413227475 0.56038181742} Si18 25 0.0 1
14 {} {0.84572368302 0.229214947025 0.94249083817} Si19 26 0.0 1
14 {} {0.101029701064 0.466320866657 0.690549205892} Si20 27 0.0 1
14 {} {0.0958919828653 0.230394078658 0.814984078221} Si21 28 0.0 1
8 {} {0.363395745279 0.589578041939 0.0466718233299} O5 29 0.0 1
1 {} {0.263058584421 0.594076845238 0.107005469367} H4 30 0.0 1
8 {} {0.110651136633 0.602959694357 0.778225791473} O6 31 0.0 1
1 {} {0.0956938974606 0.627683556152 0.707051936178} H5 32 0.0 1
8 {} {0.334670029988 0.177733927139 0.0410562282713} O7 33 0.0 1
1 {} {0.933650509908 0.174105683366 0.101057626106} H6 34 0.0 1
8 {} {0.084859351975 0.179829583925 0.713961397037} O8 35 0.0 1
1 {} {0.184337886343 0.176018912982 0.65415602323} H7 36 0.0 1
14 {} {0.349426110518 0.307931845385 0.0626431289388} Si22 37 0.0 1
14 {} {0.35013948129 0.384673276538 0.443437809149} Si23 38 0.0 1
14 {} {0.599469170255 0.308136437218 0.192374487117} Si24 39 0.0 1
14 {} {0.600500897011 0.384192839924 0.31783026775} Si25 40 0.0 1
14 {} {0.349870824258 0.539353491778 0.4341573254} Si26 41 0.0 1
14 {} {0.60652386895 0.542196503835 0.313469961822} Si27 42 0.0 1
14 {} {0.353861850664 0.458884449809 0.0687803896922} Si28 43 0.0 1
14 {} {0.345341041472 0.229607115807 0.44205321353} Si29 44 0.0 1
14 {} {0.601860746552 0.461483677035 0.199844279025} Si30 45 0.0 1
14 {} {0.595609414387 0.229671818939 0.313959117932} Si31 46 0.0 1
8 {} {0.869843150116 0.591842100009 0.538210655494} O9 47 0.0 1
1 {} {0.952531199285 0.621550172989 0.53409724104} H8 48 0.0 1
8 {} {0.617342045805 0.591143037752 0.208560026419} O10 49 0.0 1
1 {} {0.514943503794 0.595432233156 0.150326047211} H9 50 0.0 1
8 {} {0.834401967766 0.178549657424 0.540860501609} O11 51 0.0 1
1 {} {0.433622057207 0.174716127871 0.60069487151} H10 52 0.0 1
8 {} {0.584823486176 0.178012126309 0.215899476057} O12 53 0.0 1
1 {} {0.683803961969 0.174395382937 0.155774304657} H11 54 0.0 1
14 {} {0.348894672959 0.307799126382 0.564860896462} Si32 55 0.0 1
14 {} {0.351306206145 0.384763592789 0.939543029377} Si33 56 0.0 1
14 {} {0.599332182672 0.30864899842 0.693411958895} Si34 57 0.0 1
14 {} {0.600222519021 0.386768619041 0.812015537749} Si35 58 0.0 1
14 {} {0.353445821963 0.537076962628 0.952911865719} Si36 59 0.0 1
14 {} {0.600686983423 0.541211445673 0.819711860459} Si37 60 0.0 1
14 {} {0.351332371242 0.463098429211 0.560939773035} Si38 61 0.0 1
14 {} {0.345888920944 0.229247715035 0.942654977008} Si39 62 0.0 1
14 {} {0.601323364244 0.46492198729 0.690651487408} Si40 63 0.0 1
14 {} {0.595705496942 0.229970855848 0.814719587852} Si41 64 0.0 1
8 {} {0.862026612127 0.59018827903 0.0436862428327} O13 65 0.0 1
1 {} {0.76322033985 0.594180986232 0.105524256903} H12 66 0.0 1
8 {} {0.594705606008 0.596892378299 0.742466552646} O14 67 0.0 1
14 {} {0.597111034592 0.661546923002 0.743213702184} Si42 68 0.0 1
8 {} {0.834688173516 0.177712333742 0.04090306416} O15 69 0.0 1
1 {} {0.433689119356 0.174228219162 0.101180390157} H13 70 0.0 1
8 {} {0.584561173553 0.179162647515 0.714360010507} O16 71 0.0 1
1 {} {0.683885366473 0.175660478379 0.654316902513} H14 72 0.0 1
7 {} {0.453078673684 0.688004456659 0.641348879008} N 73 0.0 1
1 {} {0.442803605963 0.751895091828 0.647125844018} H16 74 0.0 1
9 {} {0.792412398398 0.679833932245 0.721417596975} F4 75 0.0 1
9 {} {0.281868568041 0.682010916449 0.389257833501} F5 76 0.0 1
9 {} {0.542190019252 0.680429491119 0.877635333783} F3 77 0.0 1
9 {} {0.140639802136 0.663845498109 0.581310655574} F1 78 0.0 1
9 {} {0.435778581958 0.787672348497 0.661555345956} F2 79 0.0 1
9 {} {0.559416017033 0.676182475408 0.466952593194} 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
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@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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@data
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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