iterations/neb0_image05_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848759701083 0.307481156579 0.0634764096289} Si1 1 0.0 1
14 {} {0.849409953402 0.385202539375 0.444250591973} Si2 2 0.0 1
14 {} {0.0987166998081 0.307340201757 0.192620962708} Si3 3 0.0 1
14 {} {0.0987005430555 0.383563595173 0.318109045374} Si4 4 0.0 1
14 {} {0.855031733868 0.540016807685 0.436517215794} Si5 5 0.0 1
14 {} {0.101623511524 0.537027743987 0.307513976299} Si6 6 0.0 1
14 {} {0.850108845936 0.459282244265 0.0636906699923} Si7 7 0.0 1
14 {} {0.845145358955 0.229596054474 0.442007808043} Si8 8 0.0 1
14 {} {0.0986746394219 0.458593993054 0.191508412514} Si9 9 0.0 1
14 {} {0.0950276454495 0.228854920446 0.314147839804} Si10 10 0.0 1
8 {} {0.34777897825 0.592094490412 0.51829625274} O1 11 0.0 1
14 {} {0.330829731223 0.654692743585 0.51624478366} Si11 12 0.0 1
8 {} {0.110782158418 0.590201488269 0.212982314717} O2 13 0.0 1
1 {} {0.0121071285859 0.5931270185 0.151508195754} H1 14 0.0 1
8 {} {0.334424523507 0.178050769489 0.540763780183} O3 15 0.0 1
1 {} {0.933310361265 0.17511922587 0.601555060944} H2 16 0.0 1
8 {} {0.0841230404091 0.177004191917 0.216229196657} O4 17 0.0 1
1 {} {0.182919707723 0.173705384034 0.155760214177} H3 18 0.0 1
14 {} {0.849185923624 0.30790078909 0.565122436229} Si12 19 0.0 1
14 {} {0.849474774364 0.383998772954 0.938385145529} Si13 20 0.0 1
14 {} {0.09930435733 0.308738273824 0.693524781212} Si14 21 0.0 1
14 {} {0.0996359408983 0.386957476228 0.812771470828} Si15 22 0.0 1
14 {} {0.85133415882 0.538460806898 0.946444906804} Si16 23 0.0 1
14 {} {0.105328612407 0.541398767698 0.825934999353} Si17 24 0.0 1
14 {} {0.850472189724 0.463611911966 0.563872615562} Si18 25 0.0 1
14 {} {0.845073779788 0.228829799124 0.94249039362} Si19 26 0.0 1
14 {} {0.0990272101478 0.465729013875 0.693059186432} Si20 27 0.0 1
14 {} {0.0952881825069 0.229783915582 0.815057791249} Si21 28 0.0 1
8 {} {0.363659295117 0.58923541391 0.0466784268648} O5 29 0.0 1
1 {} {0.263180310655 0.593625586749 0.106001769046} H4 30 0.0 1
8 {} {0.136216822404 0.600194525188 0.7570979046} O6 31 0.0 1
1 {} {0.0327155711088 0.619672617918 0.732223374336} H5 32 0.0 1
8 {} {0.334266670724 0.17707510324 0.0408564218859} O7 33 0.0 1
1 {} {0.93308184472 0.173808710526 0.101206490943} H6 34 0.0 1
8 {} {0.084518564362 0.178779104982 0.714756531994} O8 35 0.0 1
1 {} {0.183690730893 0.175459250929 0.654435578314} H7 36 0.0 1
14 {} {0.348730085856 0.307432633824 0.0634830198374} Si22 37 0.0 1
14 {} {0.348770957516 0.385381017442 0.443771709424} Si23 38 0.0 1
14 {} {0.598732335605 0.307533571233 0.192751816218} Si24 39 0.0 1
14 {} {0.599556310182 0.383821086273 0.318483813381} Si25 40 0.0 1
14 {} {0.353610613435 0.536985777654 0.4306662619} Si26 41 0.0 1
14 {} {0.607557605884 0.537855969685 0.308614112042} Si27 42 0.0 1
14 {} {0.350924092304 0.458098488022 0.0679427766343} Si28 43 0.0 1
14 {} {0.34503156409 0.229548985185 0.441871072215} Si29 44 0.0 1
14 {} {0.602372583266 0.458974159476 0.19222702653} Si30 45 0.0 1
14 {} {0.595068543706 0.229030687293 0.314303305666} Si31 46 0.0 1
8 {} {0.851301493664 0.593508104701 0.528797115051} O9 47 0.0 1
1 {} {0.938268489231 0.620881968116 0.516306418571} H8 48 0.0 1
8 {} {0.612971522133 0.590795201254 0.213610864721} O10 49 0.0 1
1 {} {0.513046026951 0.5933255909 0.152650027316} H9 50 0.0 1
8 {} {0.834279370605 0.178166244213 0.541072086843} O11 51 0.0 1
1 {} {0.433421992128 0.174857127035 0.601193725033} H10 52 0.0 1
8 {} {0.584392363882 0.177240668364 0.216207517422} O12 53 0.0 1
1 {} {0.683176205551 0.173964740568 0.1557209297} H11 54 0.0 1
14 {} {0.348692973234 0.307992974763 0.564481215695} Si32 55 0.0 1
14 {} {0.349362410281 0.383944509256 0.938909160288} Si33 56 0.0 1
14 {} {0.598652524466 0.308305493976 0.692950176022} Si34 57 0.0 1
14 {} {0.599183761263 0.386180999387 0.812934346174} Si35 58 0.0 1
14 {} {0.351634081709 0.536263967454 0.952143976025} Si36 59 0.0 1
14 {} {0.597493018993 0.539510593487 0.823780244281} Si37 60 0.0 1
14 {} {0.348501905024 0.462960307941 0.564909575252} Si38 61 0.0 1
14 {} {0.34516062118 0.228799581094 0.942617469311} Si39 62 0.0 1
14 {} {0.599677042739 0.464337753472 0.69147068905} Si40 63 0.0 1
14 {} {0.595014828418 0.229594503985 0.814901280503} Si41 64 0.0 1
8 {} {0.860371236385 0.590565567265 0.0440569167685} O13 65 0.0 1
1 {} {0.761433609078 0.593886331379 0.105357506045} H12 66 0.0 1
8 {} {0.590300246398 0.595515255081 0.740919049825} O14 67 0.0 1
14 {} {0.607802792518 0.658367195492 0.736075892368} Si42 68 0.0 1
8 {} {0.834269123504 0.177096936248 0.0407297994668} O15 69 0.0 1
1 {} {0.433053634703 0.17383922582 0.101351358483} H13 70 0.0 1
8 {} {0.584371797076 0.178484806355 0.714939798401} O16 71 0.0 1
1 {} {0.683498597051 0.17529118289 0.654545974165} H14 72 0.0 1
7 {} {0.484815106161 0.685968639703 0.612917879852} N 73 0.0 1
1 {} {0.417835359523 0.756558552629 0.666558627027} H16 74 0.0 1
9 {} {0.804972143086 0.677809224121 0.716690749999} F4 75 0.0 1
9 {} {0.344796636264 0.680567322319 0.382746734281} F5 76 0.0 1
9 {} {0.540010803786 0.685215957389 0.859698474539} F3 77 0.0 1
9 {} {0.138086307025 0.671362631929 0.561136414864} F1 78 0.0 1
9 {} {0.411376253198 0.792607457429 0.684233792606} F2 79 0.0 1
9 {} {0.611534380942 0.711790907856 0.536417664111} 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
@end
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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