./iterations/neb0_image02_iter15.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 {} {0.848050056713 0.306856865144 0.0632010842839} Si1 1 0.0 1
14 {} {0.848395841968 0.385072062126 0.444711677436} Si2 2 0.0 1
14 {} {0.0979046378962 0.306834356959 0.193133678007} Si3 3 0.0 1
14 {} {0.0982483507971 0.383023884163 0.317944752673} Si4 4 0.0 1
14 {} {0.854842318167 0.541008591174 0.435408765459} Si5 5 0.0 1
14 {} {0.103280606217 0.537200222026 0.307850253459} Si6 6 0.0 1
14 {} {0.848789573094 0.458109425645 0.0653225699242} Si7 7 0.0 1
14 {} {0.84441848787 0.229031587788 0.44206189348} Si8 8 0.0 1
14 {} {0.0990966585526 0.458189285394 0.192977835559} Si9 9 0.0 1
14 {} {0.0944260648942 0.228363042093 0.314141316073} Si10 10 0.0 1
8 {} {0.35922925668 0.593285945591 0.51992527751} O1 11 0.0 1
14 {} {0.344397063763 0.658096024939 0.522559905533} Si11 12 0.0 1
8 {} {0.111738221965 0.589483898746 0.212286509569} O2 13 0.0 1
1 {} {0.0119686920144 0.593290133691 0.151990640514} H1 14 0.0 1
8 {} {0.33353323991 0.177698227554 0.541408741588} O3 15 0.0 1
1 {} {0.932749862133 0.174641370576 0.601869384466} H2 16 0.0 1
8 {} {0.0833521005652 0.17671120113 0.216025080798} O4 17 0.0 1
1 {} {0.182359379183 0.173209730478 0.155875970536} H3 18 0.0 1
14 {} {0.848101870721 0.307474749139 0.564305548757} Si12 19 0.0 1
14 {} {0.849138261704 0.383304123253 0.939037203533} Si13 20 0.0 1
14 {} {0.0980936823104 0.307729398663 0.693493311227} Si14 21 0.0 1
14 {} {0.0991811638111 0.385736437341 0.812044765694} Si15 22 0.0 1
14 {} {0.849270601934 0.536752146872 0.949492610563} Si16 23 0.0 1
14 {} {0.0980441808387 0.540304237845 0.823828401867} Si17 24 0.0 1
14 {} {0.849941293005 0.463931332737 0.562392629093} Si18 25 0.0 1
14 {} {0.844450922663 0.228281229255 0.942769492853} Si19 26 0.0 1
14 {} {0.0990051743719 0.46421289294 0.692614616522} Si20 27 0.0 1
14 {} {0.0944635382644 0.22912292572 0.814954004507} Si21 28 0.0 1
8 {} {0.36112824651 0.588670838226 0.0460879858535} O5 29 0.0 1
1 {} {0.261501410188 0.593317571181 0.106236171655} H4 30 0.0 1
8 {} {0.115616983773 0.597395322792 0.746998983655} O6 31 0.0 1
1 {} {0.0269068090915 0.623342543151 0.734357296322} H5 32 0.0 1
8 {} {0.333381953711 0.176660335406 0.0411048545862} O7 33 0.0 1
1 {} {0.932479362464 0.173295629495 0.101394134671} H6 34 0.0 1
8 {} {0.0835893583217 0.178192038717 0.714819081746} O8 35 0.0 1
1 {} {0.182943753295 0.174769190005 0.654771576359} H7 36 0.0 1
14 {} {0.347881041006 0.306827208165 0.0632540851528} Si22 37 0.0 1
14 {} {0.34869248999 0.384741505969 0.444282962502} Si23 38 0.0 1
14 {} {0.597970352168 0.306807130313 0.192941061098} Si24 39 0.0 1
14 {} {0.598800327621 0.38300380701 0.317667374951} Si25 40 0.0 1
14 {} {0.354538582836 0.539225863951 0.433481833098} Si26 41 0.0 1
14 {} {0.605634131927 0.537662795787 0.307925650196} Si27 42 0.0 1
14 {} {0.34962257441 0.458016840508 0.0660450078286} Si28 43 0.0 1
14 {} {0.344523832761 0.228881833145 0.44199498583} Si29 44 0.0 1
14 {} {0.599907450183 0.458462331984 0.193769884607} Si30 45 0.0 1
14 {} {0.594484631686 0.228328444886 0.313951758229} Si31 46 0.0 1
8 {} {0.84683567685 0.595183079811 0.520678059084} O9 47 0.0 1
1 {} {0.942174560753 0.621029496326 0.521139973326} H8 48 0.0 1
8 {} {0.614197295449 0.589106101085 0.210153376714} O10 49 0.0 1
1 {} {0.512891518286 0.593268187212 0.15102790373} H9 50 0.0 1
8 {} {0.833487831812 0.17792241462 0.541680399719} O11 51 0.0 1
1 {} {0.432669306668 0.174402871227 0.601665207645} H10 52 0.0 1
8 {} {0.583594319065 0.176658728688 0.215879223191} O12 53 0.0 1
1 {} {0.682502721431 0.173197626165 0.155613089192} H11 54 0.0 1
14 {} {0.347995985762 0.307276722844 0.564322054802} Si32 55 0.0 1
14 {} {0.348906598563 0.383302408124 0.939294623911} Si33 56 0.0 1
14 {} {0.598075621362 0.307599981979 0.693372752162} Si34 57 0.0 1
14 {} {0.599036608545 0.385443171259 0.812386048044} Si35 58 0.0 1
14 {} {0.348595456397 0.536568606396 0.950518704489} Si36 59 0.0 1
14 {} {0.597472040292 0.539599918154 0.823584673552} Si37 60 0.0 1
14 {} {0.349552181034 0.463192115595 0.563206297131} Si38 61 0.0 1
14 {} {0.344326241673 0.228258524332 0.942847575453} Si39 62 0.0 1
14 {} {0.599890147867 0.463823360196 0.692420495147} Si40 63 0.0 1
14 {} {0.59438756573 0.229051281269 0.815018001758} Si41 64 0.0 1
8 {} {0.862246385414 0.589197900172 0.0441854774785} O13 65 0.0 1
1 {} {0.762266689814 0.593284253277 0.104733488891} H12 66 0.0 1
8 {} {0.591781104032 0.594857128328 0.74229952973} O14 67 0.0 1
14 {} {0.602295244042 0.659235685981 0.740999503687} Si42 68 0.0 1
8 {} {0.833597614738 0.176700847769 0.041077623161} O15 69 0.0 1
1 {} {0.432411252699 0.173191457301 0.101261398294} H13 70 0.0 1
8 {} {0.58347315422 0.178112196514 0.714922868518} O16 71 0.0 1
1 {} {0.68280438706 0.17478041353 0.654812038828} H14 72 0.0 1
7 {} {0.467511621447 0.684467782591 0.634908327259} N 73 0.0 1
1 {} {0.456381060764 0.726504898984 0.640182129448} H16 74 0.0 1
9 {} {0.805167588097 0.673249874519 0.721330561112} F4 75 0.0 1
9 {} {0.377196444158 0.679919742801 0.388197241428} F5 76 0.0 1
9 {} {0.558863679079 0.680836658319 0.87553147705} F3 77 0.0 1
9 {} {0.138243168957 0.669410110648 0.545318746971} F1 78 0.0 1
9 {} {0.427720045461 0.792782751433 0.664304282073} F2 79 0.0 1
9 {} {0.571417151445 0.778461449461 0.550665564291} F6 80 0.0 1
@end
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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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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