iterations/neb0_image01_iter52.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847885686932 0.306679994547 0.063438464407} Si1 1 0.0 1
14 {} {0.848064021778 0.38506686059 0.444801907608} Si2 2 0.0 1
14 {} {0.0977328075799 0.306710684184 0.193222223676} Si3 3 0.0 1
14 {} {0.0979694943919 0.382982451672 0.318079917769} Si4 4 0.0 1
14 {} {0.85346395493 0.54064760086 0.434940745488} Si5 5 0.0 1
14 {} {0.10310719592 0.537162669822 0.308793742612} Si6 6 0.0 1
14 {} {0.849630283851 0.458153613303 0.0647312975902} Si7 7 0.0 1
14 {} {0.844305203488 0.228865241935 0.441977811847} Si8 8 0.0 1
14 {} {0.0990779015472 0.458239495286 0.193152811893} Si9 9 0.0 1
14 {} {0.0943407935649 0.228211989524 0.314227663799} Si10 10 0.0 1
8 {} {0.362732284666 0.593071712156 0.518101837704} O1 11 0.0 1
14 {} {0.345624228486 0.657072721001 0.521091289369} Si11 12 0.0 1
8 {} {0.111412125193 0.589572998093 0.213027362934} O2 13 0.0 1
1 {} {0.0116298073308 0.593039813781 0.152714796376} H1 14 0.0 1
8 {} {0.33352106681 0.17765333632 0.541564893574} O3 15 0.0 1
1 {} {0.932743012146 0.174515900246 0.601920928357} H2 16 0.0 1
8 {} {0.083314371139 0.176555383262 0.216016552108} O4 17 0.0 1
1 {} {0.182311331958 0.173103204464 0.155826891306} H3 18 0.0 1
14 {} {0.84779157698 0.307328765749 0.564252697491} Si12 19 0.0 1
14 {} {0.849088109884 0.383089475037 0.939029479454} Si13 20 0.0 1
14 {} {0.0979481570458 0.307433266433 0.69309819675} Si14 21 0.0 1
14 {} {0.0989585674026 0.385352779899 0.812068078065} Si15 22 0.0 1
14 {} {0.849939027592 0.53690227528 0.948720465844} Si16 23 0.0 1
14 {} {0.098746467801 0.540636772218 0.82252176277} Si17 24 0.0 1
14 {} {0.849741246618 0.463895487955 0.563174689862} Si18 25 0.0 1
14 {} {0.844257988305 0.228117530768 0.942714713062} Si19 26 0.0 1
14 {} {0.0986743356695 0.464126107849 0.693236823899} Si20 27 0.0 1
14 {} {0.0942844175986 0.228876911742 0.814967678752} Si21 28 0.0 1
8 {} {0.360968547786 0.588611027029 0.0461348799772} O5 29 0.0 1
1 {} {0.261350201475 0.593178665398 0.106130715014} H4 30 0.0 1
8 {} {0.112169629406 0.596318534356 0.742395188148} O6 31 0.0 1
1 {} {0.0150471315925 0.621430834232 0.740581032621} H5 32 0.0 1
8 {} {0.333265123052 0.17643701655 0.0410764784436} O7 33 0.0 1
1 {} {0.93241386983 0.173167807864 0.101344985646} H6 34 0.0 1
8 {} {0.0835068045837 0.177861723407 0.714957434035} O8 35 0.0 1
1 {} {0.182849732165 0.174536180107 0.654860462647} H7 36 0.0 1
14 {} {0.347692202782 0.306625830709 0.0634940840142} Si22 37 0.0 1
14 {} {0.348287152949 0.38496715809 0.444534653311} Si23 38 0.0 1
14 {} {0.597766400796 0.306582838426 0.193030478698} Si24 39 0.0 1
14 {} {0.598391598276 0.38284837019 0.317747702858} Si25 40 0.0 1
14 {} {0.355452979525 0.538848217263 0.432805188972} Si26 41 0.0 1
14 {} {0.605494072344 0.536883045618 0.307181696045} Si27 42 0.0 1
14 {} {0.348647953029 0.457872600719 0.0656607681005} Si28 43 0.0 1
14 {} {0.344466542784 0.228799832895 0.441943051272} Si29 44 0.0 1
14 {} {0.599881607101 0.45798468299 0.192243935818} Si30 45 0.0 1
14 {} {0.594394243613 0.228114767686 0.31404932133} Si31 46 0.0 1
8 {} {0.842898031478 0.595714046028 0.517577569065} O9 47 0.0 1
1 {} {0.939759716627 0.620903072003 0.517978854518} H8 48 0.0 1
8 {} {0.613603853786 0.588896007562 0.210694695234} O10 49 0.0 1
1 {} {0.512391888298 0.592861435696 0.15161412396} H9 50 0.0 1
8 {} {0.83344160015 0.177774445849 0.541750873492} O11 51 0.0 1
1 {} {0.432744664091 0.174381154097 0.601774108874} H10 52 0.0 1
8 {} {0.583457360377 0.176424029831 0.215935193772} O12 53 0.0 1
1 {} {0.68239968526 0.173029604367 0.15568497795} H11 54 0.0 1
14 {} {0.348012621927 0.307277374805 0.564192496984} Si32 55 0.0 1
14 {} {0.34848418122 0.38303420376 0.939273825066} Si33 56 0.0 1
14 {} {0.597897709193 0.307419636249 0.693308790696} Si34 57 0.0 1
14 {} {0.598747832551 0.38520667793 0.812620566552} Si35 58 0.0 1
14 {} {0.347338988472 0.536504554434 0.950187276491} Si36 59 0.0 1
14 {} {0.596915146901 0.538697516199 0.824888962695} Si37 60 0.0 1
14 {} {0.349016799617 0.46340619289 0.563917064125} Si38 61 0.0 1
14 {} {0.344128484586 0.228068239552 0.942807826878} Si39 62 0.0 1
14 {} {0.599510788673 0.463553309722 0.692651001857} Si40 63 0.0 1
14 {} {0.594202939697 0.228871730499 0.815083266119} Si41 64 0.0 1
8 {} {0.86183621826 0.589271526869 0.0443390694104} O13 65 0.0 1
1 {} {0.761862727856 0.59325554716 0.104718655033} H12 66 0.0 1
8 {} {0.59193240168 0.593773330612 0.742874323532} O14 67 0.0 1
14 {} {0.6037674104 0.657858640642 0.74114356723} Si42 68 0.0 1
8 {} {0.833490985726 0.17650966381 0.0410427413493} O15 69 0.0 1
1 {} {0.432284306585 0.173031522595 0.101267612792} H13 70 0.0 1
8 {} {0.583443785699 0.1778795304 0.715031859925} O16 71 0.0 1
1 {} {0.682797117712 0.174604133472 0.654918375864} H14 72 0.0 1
7 {} {0.468179952743 0.683923377704 0.634339922055} N 73 0.0 1
1 {} {0.45785789411 0.72491519581 0.640249703937} H16 74 0.0 1
9 {} {0.807200520124 0.672182328464 0.721448219494} F4 75 0.0 1
9 {} {0.390673368782 0.680289011111 0.38803257348} F5 76 0.0 1
9 {} {0.562248586544 0.681090891225 0.874878319025} F3 77 0.0 1
9 {} {0.140508799547 0.670513922486 0.536448521794} F1 78 0.0 1
9 {} {0.423716594471 0.793508764595 0.666043124569} F2 79 0.0 1
9 {} {0.578948476773 0.795669520248 0.563945472629} 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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end