iterations/neb0_image07_iter71.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849240928025 0.3076285628 0.0631714389716} Si1 1 0.0 1
14 {} {0.849644366446 0.385257924444 0.444921076953} Si2 2 0.0 1
14 {} {0.0993035034231 0.307462999938 0.193241270837} Si3 3 0.0 1
14 {} {0.0995075199658 0.383626379338 0.318553035568} Si4 4 0.0 1
14 {} {0.857885195838 0.540720570061 0.438487617916} Si5 5 0.0 1
14 {} {0.105335987553 0.538121911869 0.307407775507} Si6 6 0.0 1
14 {} {0.852397524332 0.459076764121 0.0643433408826} Si7 7 0.0 1
14 {} {0.8454047146 0.229645417879 0.442223560678} Si8 8 0.0 1
14 {} {0.100564337115 0.458802234111 0.193953311739} Si9 9 0.0 1
14 {} {0.0953114392007 0.2289513604 0.314014352851} Si10 10 0.0 1
8 {} {0.367325520779 0.596499328894 0.512780880102} O1 11 0.0 1
14 {} {0.34634807791 0.661966364317 0.516906188714} Si11 12 0.0 1
8 {} {0.110090158572 0.58983950592 0.210890868946} O2 13 0.0 1
1 {} {0.0106075136108 0.593173106866 0.150182817676} H1 14 0.0 1
8 {} {0.334557114475 0.178546490715 0.540934577995} O3 15 0.0 1
1 {} {0.933488950726 0.175087627335 0.601343604899} H2 16 0.0 1
8 {} {0.0843398439714 0.177235259315 0.216125699591} O4 17 0.0 1
1 {} {0.183169911629 0.173716636691 0.155835649449} H3 18 0.0 1
14 {} {0.849500991468 0.307917139273 0.564945761381} Si12 19 0.0 1
14 {} {0.850602257482 0.384139669653 0.938711480485} Si13 20 0.0 1
14 {} {0.0997067078519 0.309049491312 0.693993558679} Si14 21 0.0 1
14 {} {0.100143216659 0.387479565608 0.811698867404} Si15 22 0.0 1
14 {} {0.850995225777 0.538085085477 0.948713396518} Si16 23 0.0 1
14 {} {0.105712885927 0.542407602109 0.827100920323} Si17 24 0.0 1
14 {} {0.850900452441 0.463813926692 0.563204798119} Si18 25 0.0 1
14 {} {0.845464113399 0.228927651691 0.942675377595} Si19 26 0.0 1
14 {} {0.0998931655628 0.466674947844 0.694116379692} Si20 27 0.0 1
14 {} {0.0956877756856 0.230095682824 0.814780827597} Si21 28 0.0 1
8 {} {0.365355714227 0.588660632511 0.0483938395884} O5 29 0.0 1
1 {} {0.263478301657 0.594155433242 0.105803455177} H4 30 0.0 1
8 {} {0.142393658108 0.599789313133 0.763563465172} O6 31 0.0 1
1 {} {0.0505392407487 0.619915970829 0.721423085043} H5 32 0.0 1
8 {} {0.334333596503 0.17725200562 0.0410338838439} O7 33 0.0 1
1 {} {0.933358795424 0.173797640278 0.101077809358} H6 34 0.0 1
8 {} {0.0845796672844 0.179288169657 0.714377982953} O8 35 0.0 1
1 {} {0.183953202282 0.175677820782 0.654410238689} H7 36 0.0 1
14 {} {0.349080961862 0.30741916413 0.0630651433475} Si22 37 0.0 1
14 {} {0.349422551013 0.38628848087 0.444836434222} Si23 38 0.0 1
14 {} {0.598950634361 0.307803388848 0.193357022258} Si24 39 0.0 1
14 {} {0.599806240392 0.384010323656 0.318609794278} Si25 40 0.0 1
14 {} {0.357836124571 0.542085231546 0.434651402357} Si26 41 0.0 1
14 {} {0.609085436122 0.538417551521 0.307552166396} Si27 42 0.0 1
14 {} {0.352059781414 0.457949756722 0.0682905877048} Si28 43 0.0 1
14 {} {0.345297206034 0.229900774456 0.442051920972} Si29 44 0.0 1
14 {} {0.604116175802 0.459020882023 0.19332728419} Si30 45 0.0 1
14 {} {0.595354594985 0.229193238623 0.313996139724} Si31 46 0.0 1
8 {} {0.863494448049 0.591676792444 0.533225397658} O9 47 0.0 1
1 {} {0.935262019922 0.62289240255 0.514887257144} H8 48 0.0 1
8 {} {0.615095644522 0.59058454556 0.212496493797} O10 49 0.0 1
1 {} {0.513705102149 0.594105116791 0.153042274062} H9 50 0.0 1
8 {} {0.834385333619 0.178256237006 0.54103834982} O11 51 0.0 1
1 {} {0.433799238301 0.174912688499 0.600936364242} H10 52 0.0 1
8 {} {0.584580005717 0.177509957682 0.215972710034} O12 53 0.0 1
1 {} {0.683432998701 0.174011849012 0.155679935724} H11 54 0.0 1
14 {} {0.348954613957 0.308478155492 0.564094515622} Si32 55 0.0 1
14 {} {0.34946870596 0.384001209629 0.939344681374} Si33 56 0.0 1
14 {} {0.5988023473 0.308265683753 0.693429744953} Si34 57 0.0 1
14 {} {0.599740360532 0.386177739121 0.812622447034} Si35 58 0.0 1
14 {} {0.352622998747 0.536235592814 0.953780152202} Si36 59 0.0 1
14 {} {0.598805008837 0.539954165062 0.824064671553} Si37 60 0.0 1
14 {} {0.349304529081 0.465212017673 0.563260580914} Si38 61 0.0 1
14 {} {0.345502416757 0.228817341483 0.942781302624} Si39 62 0.0 1
14 {} {0.5998709219 0.464516418931 0.692500364471} Si40 63 0.0 1
14 {} {0.595326995309 0.229558722345 0.81465645955} Si41 64 0.0 1
8 {} {0.860394705712 0.59016601339 0.0447377556881} O13 65 0.0 1
1 {} {0.760757899058 0.594422415507 0.105133510156} H12 66 0.0 1
8 {} {0.596772362248 0.595544669841 0.745498059363} O14 67 0.0 1
14 {} {0.594697140783 0.660125955241 0.744210078255} Si42 68 0.0 1
8 {} {0.834506784671 0.177295920561 0.0408050538629} O15 69 0.0 1
1 {} {0.433275511362 0.173854363654 0.10127218705} H13 70 0.0 1
8 {} {0.584631287528 0.178611442372 0.714636178156} O16 71 0.0 1
1 {} {0.683848516077 0.175237707566 0.654447211653} H14 72 0.0 1
7 {} {0.442770601098 0.687527909108 0.648902115203} N 73 0.0 1
1 {} {0.431347207414 0.756031633386 0.660882645639} H16 74 0.0 1
9 {} {0.789489303275 0.678600133263 0.715119254995} F4 75 0.0 1
9 {} {0.303649284244 0.680978988357 0.378697113987} F5 76 0.0 1
9 {} {0.545416812959 0.680542790104 0.878727592904} F3 77 0.0 1
9 {} {0.138360527859 0.667010053406 0.563333756966} F1 78 0.0 1
9 {} {0.428547895399 0.79396640435 0.665712762467} F2 79 0.0 1
9 {} {0.573291880617 0.684776289237 0.489242228606} F6 80 0.0 1
@end
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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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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end