iterations/neb0_image08_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849350361093 0.307686317572 0.0627863787157} Si1 1 0.0 1
14 {} {0.849953271564 0.385174314423 0.444433092528} Si2 2 0.0 1
14 {} {0.0992753938822 0.307458593038 0.192699011024} Si3 3 0.0 1
14 {} {0.0994356303367 0.383457797113 0.317825965275} Si4 4 0.0 1
14 {} {0.858668490423 0.542056947867 0.438464789465} Si5 5 0.0 1
14 {} {0.105053191789 0.538212962479 0.306751985117} Si6 6 0.0 1
14 {} {0.849514360596 0.458696611574 0.066145307639} Si7 7 0.0 1
14 {} {0.84558998943 0.22976856857 0.442188326242} Si8 8 0.0 1
14 {} {0.100135060262 0.458784373098 0.193549276232} Si9 9 0.0 1
14 {} {0.0953971844335 0.229028880666 0.31374374324} Si10 10 0.0 1
8 {} {0.360906509531 0.594965012353 0.517373553897} O1 11 0.0 1
14 {} {0.349999393383 0.662072977114 0.517115664327} Si11 12 0.0 1
8 {} {0.112389704311 0.589427025661 0.209072392093} O2 13 0.0 1
1 {} {0.0120938839334 0.59391087064 0.149528277672} H1 14 0.0 1
8 {} {0.334644544475 0.178183443993 0.540583328483} O3 15 0.0 1
1 {} {0.933545028756 0.175156478144 0.601170354872} H2 16 0.0 1
8 {} {0.0843041310175 0.177310950106 0.215948337877} O4 17 0.0 1
1 {} {0.1832911381 0.173760202997 0.155801399724} H3 18 0.0 1
14 {} {0.849738663767 0.308017664667 0.564985974834} Si12 19 0.0 1
14 {} {0.849726637139 0.384271856188 0.938895223087} Si13 20 0.0 1
14 {} {0.0996280516405 0.30919569188 0.694282325517} Si14 21 0.0 1
14 {} {0.100368476393 0.387749742702 0.812766058823} Si15 22 0.0 1
14 {} {0.851189244996 0.537276369547 0.95082638278} Si16 23 0.0 1
14 {} {0.101859907322 0.54278270354 0.822449940852} Si17 24 0.0 1
14 {} {0.85089618228 0.464120491794 0.561164414971} Si18 25 0.0 1
14 {} {0.845602681173 0.229040816736 0.942605151142} Si19 26 0.0 1
14 {} {0.100540850442 0.466570752049 0.691465148846} Si20 27 0.0 1
14 {} {0.0957682411629 0.230156117976 0.814936491526} Si21 28 0.0 1
8 {} {0.364117699792 0.588989476313 0.0468110760078} O5 29 0.0 1
1 {} {0.263568566619 0.594054271585 0.106270985392} H4 30 0.0 1
8 {} {0.119728250775 0.603728670954 0.778857688921} O6 31 0.0 1
1 {} {0.0914648465863 0.624501125164 0.704737447577} H5 32 0.0 1
8 {} {0.334502556569 0.177530678601 0.0410735034119} O7 33 0.0 1
1 {} {0.933551993642 0.173909293003 0.10105354042} H6 34 0.0 1
8 {} {0.08463795428 0.179559311901 0.714025597243} O8 35 0.0 1
1 {} {0.184177103201 0.175777720607 0.654244650209} H7 36 0.0 1
14 {} {0.349235499782 0.307731883866 0.0628070635679} Si22 37 0.0 1
14 {} {0.349492736656 0.385817053057 0.444290235187} Si23 38 0.0 1
14 {} {0.599282446962 0.307842590751 0.19261340144} Si24 39 0.0 1
14 {} {0.600022699541 0.383770978763 0.318372707772} Si25 40 0.0 1
14 {} {0.35602746401 0.541969849791 0.433961280272} Si26 41 0.0 1
14 {} {0.60795890498 0.539968556463 0.309269704685} Si27 42 0.0 1
14 {} {0.352352150105 0.458607591964 0.0680610924059} Si28 43 0.0 1
14 {} {0.34539324107 0.229642016838 0.442000121885} Si29 44 0.0 1
14 {} {0.602382898028 0.459876543468 0.196501154657} Si30 45 0.0 1
14 {} {0.595552764492 0.229418974027 0.313875397006} Si31 46 0.0 1
8 {} {0.868828080768 0.591699765342 0.535886835398} O9 47 0.0 1
1 {} {0.946165722404 0.622363358709 0.525510783037} H8 48 0.0 1
8 {} {0.615515366404 0.591053678721 0.211415332356} O10 49 0.0 1
1 {} {0.51421905941 0.594967619391 0.15238105847} H9 50 0.0 1
8 {} {0.834382146069 0.178389240706 0.54092373494} O11 51 0.0 1
1 {} {0.433730326868 0.174702243231 0.600778167976} H10 52 0.0 1
8 {} {0.584697481525 0.177776240751 0.215868239138} O12 53 0.0 1
1 {} {0.683672870187 0.174180980068 0.155725418463} H11 54 0.0 1
14 {} {0.349028331956 0.308174998927 0.564481162949} Si32 55 0.0 1
14 {} {0.350431842692 0.384469990784 0.939599668477} Si33 56 0.0 1
14 {} {0.599197719466 0.308473726955 0.693564433906} Si34 57 0.0 1
14 {} {0.599811901707 0.386497215577 0.812484235779} Si35 58 0.0 1
14 {} {0.351709713883 0.536838265072 0.952743268007} Si36 59 0.0 1
14 {} {0.599824612353 0.540725879793 0.821164001109} Si37 60 0.0 1
14 {} {0.35074987034 0.46519917204 0.560886532829} Si38 61 0.0 1
14 {} {0.345786668661 0.229033759653 0.94272729289} Si39 62 0.0 1
14 {} {0.600581671631 0.464766883611 0.691403080998} Si40 63 0.0 1
14 {} {0.59559867918 0.229759965215 0.814676506634} Si41 64 0.0 1
8 {} {0.861193314552 0.589754674121 0.0443301245836} O13 65 0.0 1
1 {} {0.76211763465 0.594536389438 0.105237874331} H12 66 0.0 1
8 {} {0.597121001922 0.596246734272 0.745558616552} O14 67 0.0 1
14 {} {0.590723091408 0.661571770073 0.747277502329} Si42 68 0.0 1
8 {} {0.834575179685 0.177528377894 0.04090839314} O15 69 0.0 1
1 {} {0.433505614762 0.174027682756 0.101227920044} H13 70 0.0 1
8 {} {0.584514711609 0.178928367091 0.714438941642} O16 71 0.0 1
1 {} {0.683837768307 0.175416050872 0.654389032697} H14 72 0.0 1
7 {} {0.438624298325 0.688440729392 0.652682614122} N 73 0.0 1
1 {} {0.436730303461 0.751835144205 0.65725008767} H16 74 0.0 1
9 {} {0.786325232368 0.679518005478 0.718576254179} F4 75 0.0 1
9 {} {0.275030402088 0.680571423417 0.38346369566} F5 76 0.0 1
9 {} {0.550825590317 0.678992866094 0.886056583924} F3 77 0.0 1
9 {} {0.141286806914 0.664057170141 0.576116402545} F1 78 0.0 1
9 {} {0.436049959068 0.791339340463 0.658864430274} F2 79 0.0 1
9 {} {0.557333770559 0.675605474339 0.467268190342} F6 80 0.0 1
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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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Key int 0
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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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@data
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