iterations/neb0_image06_iter65.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 {} {0.849268280718 0.307768562829 0.0633543603942} Si1 1 0.0 1
14 {} {0.849726676054 0.385158056516 0.44434288856} Si2 2 0.0 1
14 {} {0.0992804610128 0.307576089671 0.192589663377} Si3 3 0.0 1
14 {} {0.0991893151441 0.383616627944 0.318532844791} Si4 4 0.0 1
14 {} {0.856521983347 0.539975154899 0.437021959146} Si5 5 0.0 1
14 {} {0.102185572423 0.53719815682 0.307145526301} Si6 6 0.0 1
14 {} {0.85078822852 0.459157079587 0.0644541874778} Si7 7 0.0 1
14 {} {0.845413527076 0.229803179117 0.442050268655} Si8 8 0.0 1
14 {} {0.0993148993762 0.45852585835 0.19199662294} Si9 9 0.0 1
14 {} {0.095280894682 0.229126341062 0.314119730459} Si10 10 0.0 1
8 {} {0.34927949136 0.593388133692 0.516106700532} O1 11 0.0 1
14 {} {0.31921746264 0.655812358591 0.521774867447} Si11 12 0.0 1
8 {} {0.110521589185 0.590100061458 0.212105338432} O2 13 0.0 1
1 {} {0.011770170176 0.593264104878 0.150760449166} H1 14 0.0 1
8 {} {0.33472890056 0.178322385189 0.540674850448} O3 15 0.0 1
1 {} {0.933519399559 0.175284294672 0.601326039387} H2 16 0.0 1
8 {} {0.0844079573853 0.177282499316 0.21618321578} O4 17 0.0 1
1 {} {0.183183686796 0.173906879547 0.155834194882} H3 18 0.0 1
14 {} {0.849603957695 0.308012154937 0.565360267881} Si12 19 0.0 1
14 {} {0.850083934403 0.384232153003 0.938192289285} Si13 20 0.0 1
14 {} {0.0996373302918 0.309185240524 0.693736785008} Si14 21 0.0 1
14 {} {0.100082798596 0.387517962887 0.81254872533} Si15 22 0.0 1
14 {} {0.851729047998 0.538224207329 0.947764863502} Si16 23 0.0 1
14 {} {0.106443946412 0.5418464784 0.827616382372} Si17 24 0.0 1
14 {} {0.851036572806 0.463503561388 0.563752588371} Si18 25 0.0 1
14 {} {0.845468087581 0.229089464755 0.942448538335} Si19 26 0.0 1
14 {} {0.0997769339582 0.466372653667 0.693005360628} Si20 27 0.0 1
14 {} {0.0956775813563 0.230220907093 0.815004681774} Si21 28 0.0 1
8 {} {0.365177839776 0.589159133917 0.0474180904818} O5 29 0.0 1
1 {} {0.263914066952 0.593857726999 0.105756523825} H4 30 0.0 1
8 {} {0.141078137999 0.600772803546 0.764307977707} O6 31 0.0 1
1 {} {0.0458625541263 0.61932212989 0.723623094556} H5 32 0.0 1
8 {} {0.334527481787 0.177353224541 0.0409281793544} O7 33 0.0 1
1 {} {0.933412848471 0.17401457916 0.101083659807} H6 34 0.0 1
8 {} {0.0847537079676 0.179330814121 0.714437437971} O8 35 0.0 1
1 {} {0.184024630153 0.175835490071 0.654371043764} H7 36 0.0 1
14 {} {0.349185437731 0.307629973729 0.0633555694584} Si22 37 0.0 1
14 {} {0.349318723812 0.385515089779 0.44384330294} Si23 38 0.0 1
14 {} {0.599133709759 0.307921979644 0.192727525458} Si24 39 0.0 1
14 {} {0.600055131859 0.384055175044 0.31877204082} Si25 40 0.0 1
14 {} {0.354122094386 0.538082706559 0.430350728801} Si26 41 0.0 1
14 {} {0.608478748877 0.538393059961 0.308931135796} Si27 42 0.0 1
14 {} {0.352010124817 0.458019777323 0.0690265845429} Si28 43 0.0 1
14 {} {0.345249969065 0.229847897237 0.441880906771} Si29 44 0.0 1
14 {} {0.603434523089 0.459207983684 0.193034714205} Si30 45 0.0 1
14 {} {0.595352293694 0.229374825114 0.314196368983} Si31 46 0.0 1
8 {} {0.85824404887 0.591748747259 0.533430767365} O9 47 0.0 1
1 {} {0.934095464522 0.621697022144 0.516048517776} H8 48 0.0 1
8 {} {0.613663244829 0.591141676692 0.213697909046} O10 49 0.0 1
1 {} {0.513505022401 0.59380088679 0.152896237598} H9 50 0.0 1
8 {} {0.834520670146 0.17830323648 0.540920108137} O11 51 0.0 1
1 {} {0.433747837134 0.174997139262 0.600932038691} H10 52 0.0 1
8 {} {0.584733569475 0.177601569234 0.216051932639} O12 53 0.0 1
1 {} {0.683524224513 0.174246324997 0.155696586739} H11 54 0.0 1
14 {} {0.348902142969 0.30821937668 0.564685060168} Si32 55 0.0 1
14 {} {0.34960346118 0.384175142251 0.939053458275} Si33 56 0.0 1
14 {} {0.598910623647 0.308412661126 0.692988249355} Si34 57 0.0 1
14 {} {0.59945151993 0.386218220764 0.813045246359} Si35 58 0.0 1
14 {} {0.353359257686 0.536113222391 0.953265070817} Si36 59 0.0 1
14 {} {0.599225899463 0.539219600803 0.824398158066} Si37 60 0.0 1
14 {} {0.349149788146 0.463503053842 0.564385316489} Si38 61 0.0 1
14 {} {0.34554328164 0.229028418832 0.942595665679} Si39 62 0.0 1
14 {} {0.600186137074 0.464246505507 0.691272690005} Si40 63 0.0 1
14 {} {0.595364840197 0.22976784461 0.814869685314} Si41 64 0.0 1
8 {} {0.860224701701 0.590564165773 0.04427314932} O13 65 0.0 1
1 {} {0.761233516532 0.594186668367 0.105320000776} H12 66 0.0 1
8 {} {0.592381875468 0.595731276863 0.74275396023} O14 67 0.0 1
14 {} {0.60027008027 0.658782606299 0.73857963707} Si42 68 0.0 1
8 {} {0.834623295736 0.177382704223 0.0407315450956} O15 69 0.0 1
1 {} {0.433341778003 0.174081935792 0.101286326978} H13 70 0.0 1
8 {} {0.584698928195 0.178727192117 0.714729955485} O16 71 0.0 1
1 {} {0.683827598622 0.175475562952 0.654463324748} H14 72 0.0 1
7 {} {0.477636360889 0.686277202182 0.615697595577} N 73 0.0 1
1 {} {0.429779333092 0.755585910374 0.657035071418} H16 74 0.0 1
9 {} {0.794608526358 0.679050370725 0.717091025191} F4 75 0.0 1
9 {} {0.319193607799 0.68167552938 0.388735590878} F5 76 0.0 1
9 {} {0.53079124929 0.68375659427 0.863590282845} F3 77 0.0 1
9 {} {0.12824859985 0.668955187091 0.574031983107} F1 78 0.0 1
9 {} {0.427132265232 0.79269187506 0.668073953574} F2 79 0.0 1
9 {} {0.610089253077 0.6979038679 0.519776112409} 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