./iterations/neb0_image09_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849546880911 0.308010212643 0.0624804734372} Si1 1 0.0 1
14 {} {0.850197464333 0.385336834651 0.444316241571} Si2 2 0.0 1
14 {} {0.0995076314316 0.307678118731 0.192485827103} Si3 3 0.0 1
14 {} {0.0995980991324 0.383635431244 0.31767513003} Si4 4 0.0 1
14 {} {0.859995077776 0.542894555621 0.439764979359} Si5 5 0.0 1
14 {} {0.103484399344 0.537800817779 0.304894142423} Si6 6 0.0 1
14 {} {0.847347278252 0.459101200763 0.0666154431805} Si7 7 0.0 1
14 {} {0.845914325027 0.23003972913 0.44223381479} Si8 8 0.0 1
14 {} {0.0993603983059 0.458700696228 0.192321525679} Si9 9 0.0 1
14 {} {0.0956626993447 0.229241927984 0.3136235394} Si10 10 0.0 1
8 {} {0.33559555788 0.592682408916 0.52279385926} O1 11 0.0 1
14 {} {0.350853180962 0.659143790029 0.517845860262} Si11 12 0.0 1
8 {} {0.113144801099 0.58948474509 0.208420566948} O2 13 0.0 1
1 {} {0.0129960088466 0.594383564835 0.149009354831} H1 14 0.0 1
8 {} {0.334857042656 0.17810509813 0.540293343706} O3 15 0.0 1
1 {} {0.933740021135 0.175340903578 0.600974847791} H2 16 0.0 1
8 {} {0.0845614072486 0.177497756234 0.21590974989} O4 17 0.0 1
1 {} {0.183566053752 0.173944568648 0.155800276074} H3 18 0.0 1
14 {} {0.850166378548 0.308274800761 0.565111449374} Si12 19 0.0 1
14 {} {0.849416585144 0.384727882808 0.938969855543} Si13 20 0.0 1
14 {} {0.0998296763811 0.309637167416 0.694736435679} Si14 21 0.0 1
14 {} {0.100571834111 0.388271252376 0.813186659545} Si15 22 0.0 1
14 {} {0.852492026948 0.537555343876 0.951016023456} Si16 23 0.0 1
14 {} {0.103759237687 0.543045623734 0.820741480963} Si17 24 0.0 1
14 {} {0.8512231564 0.464454086502 0.559997974748} Si18 25 0.0 1
14 {} {0.845955010892 0.229325828887 0.942556450506} Si19 26 0.0 1
14 {} {0.101285076944 0.466598743905 0.690245162182} Si20 27 0.0 1
14 {} {0.0961540576879 0.230532324899 0.814903707183} Si21 28 0.0 1
8 {} {0.363837557299 0.589494917238 0.0467237960411} O5 29 0.0 1
1 {} {0.263526943352 0.594153552295 0.106887558711} H4 30 0.0 1
8 {} {0.109268519238 0.604482337197 0.781067794636} O6 31 0.0 1
1 {} {0.108491433336 0.626200617801 0.704269505732} H5 32 0.0 1
8 {} {0.334858530731 0.177822590991 0.0410603652217} O7 33 0.0 1
1 {} {0.933871126832 0.174139846274 0.100990041672} H6 34 0.0 1
8 {} {0.0849783285366 0.180008151498 0.713815741232} O8 35 0.0 1
1 {} {0.184549314049 0.176112661258 0.654121491857} H7 36 0.0 1
14 {} {0.349617363044 0.308020443043 0.0625915650851} Si22 37 0.0 1
14 {} {0.350169965769 0.384924993169 0.443393934167} Si23 38 0.0 1
14 {} {0.599645679106 0.308243762633 0.19245434979} Si24 39 0.0 1
14 {} {0.60073693208 0.384143286421 0.318123583121} Si25 40 0.0 1
14 {} {0.351625546735 0.541351103912 0.435829387483} Si26 41 0.0 1
14 {} {0.606989087665 0.542042043695 0.312035714534} Si27 42 0.0 1
14 {} {0.354084531578 0.458957868377 0.0690268775811} Si28 43 0.0 1
14 {} {0.345504003612 0.229684232849 0.442095380253} Si29 44 0.0 1
14 {} {0.602530069985 0.461228691448 0.199556655509} Si30 45 0.0 1
14 {} {0.59578479688 0.229793645817 0.313865492006} Si31 46 0.0 1
8 {} {0.874156229793 0.591026304692 0.54001690774} O9 47 0.0 1
1 {} {0.952089162762 0.621949195085 0.533414240382} H8 48 0.0 1
8 {} {0.616705219638 0.591481128034 0.209905259028} O10 49 0.0 1
1 {} {0.515150211615 0.595612870095 0.151225613858} H9 50 0.0 1
8 {} {0.834602625941 0.178578557927 0.540737550399} O11 51 0.0 1
1 {} {0.433856471717 0.174732345151 0.600553836533} H10 52 0.0 1
8 {} {0.585037775813 0.178137914548 0.21588423006} O12 53 0.0 1
1 {} {0.684003394247 0.174491371042 0.155759190502} H11 54 0.0 1
14 {} {0.349097493513 0.307927021151 0.564790003639} Si32 55 0.0 1
14 {} {0.351257077626 0.384916275533 0.939751162388} Si33 56 0.0 1
14 {} {0.599476451199 0.308767329888 0.693558579721} Si34 57 0.0 1
14 {} {0.600220775557 0.386897503077 0.812128333541} Si35 58 0.0 1
14 {} {0.354089087166 0.537141188466 0.953538013009} Si36 59 0.0 1
14 {} {0.601015188624 0.541575698204 0.818833947975} Si37 60 0.0 1
14 {} {0.351645779721 0.463903332358 0.560350224694} Si38 61 0.0 1
14 {} {0.34619340002 0.229323097638 0.942688797983} Si39 62 0.0 1
14 {} {0.60156628112 0.465013025796 0.690775489531} Si40 63 0.0 1
14 {} {0.595996749877 0.230032733828 0.814596159237} Si41 64 0.0 1
8 {} {0.861503882555 0.59013158667 0.0437479582833} O13 65 0.0 1
1 {} {0.763057584967 0.594509850942 0.105600013345} H12 66 0.0 1
8 {} {0.596207322072 0.597057631425 0.743559233239} O14 67 0.0 1
14 {} {0.59035201599 0.662861272868 0.743700032794} Si42 68 0.0 1
8 {} {0.834870526967 0.177819046361 0.0408964641637} O15 69 0.0 1
1 {} {0.433853852155 0.174308407918 0.10120288751} H13 70 0.0 1
8 {} {0.584747793315 0.179239748425 0.71426205779} O16 71 0.0 1
1 {} {0.6840910889 0.175680577883 0.654260046542} H14 72 0.0 1
7 {} {0.444496426076 0.6886649453 0.644714888007} N 73 0.0 1
1 {} {0.440719766225 0.752322588934 0.649766702391} H16 74 0.0 1
9 {} {0.787655480966 0.680452049344 0.720612721503} F4 75 0.0 1
9 {} {0.264637450602 0.682022387896 0.392723406265} F5 76 0.0 1
9 {} {0.543474388819 0.679761649626 0.881811108058} F3 77 0.0 1
9 {} {0.140250204866 0.662750014183 0.586484839588} F1 78 0.0 1
9 {} {0.436185988066 0.790789131798 0.66088079341} F2 79 0.0 1
9 {} {0.552928439845 0.658306355398 0.454687244763} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end