./iterations/neb0_image09_iter55.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849642574046 0.307904051633 0.0625995446767} Si1 1 0.0 1
14 {} {0.850224942937 0.385229702255 0.444418918279} Si2 2 0.0 1
14 {} {0.0995687196424 0.307617430483 0.192648232088} Si3 3 0.0 1
14 {} {0.0998727282162 0.383580132474 0.317953344261} Si4 4 0.0 1
14 {} {0.860684253124 0.542602182374 0.439465907112} Si5 5 0.0 1
14 {} {0.104313298228 0.537937152458 0.304985734562} Si6 6 0.0 1
14 {} {0.848822057523 0.458895307799 0.0660817467281} Si7 7 0.0 1
14 {} {0.845903944967 0.229951875876 0.44228182226} Si8 8 0.0 1
14 {} {0.0998200046214 0.458735725379 0.192962106745} Si9 9 0.0 1
14 {} {0.0956542828117 0.229174913617 0.313651437848} Si10 10 0.0 1
8 {} {0.338134848235 0.59198809752 0.524665515317} O1 11 0.0 1
14 {} {0.352582032675 0.659109692515 0.517051257699} Si11 12 0.0 1
8 {} {0.112915307275 0.589528317696 0.208340016542} O2 13 0.0 1
1 {} {0.0124484217 0.594266260736 0.149041208849} H1 14 0.0 1
8 {} {0.334890523374 0.17823433907 0.540402107917} O3 15 0.0 1
1 {} {0.933783559061 0.175276481541 0.601013977245} H2 16 0.0 1
8 {} {0.0845987432619 0.17744130191 0.21592250404} O4 17 0.0 1
1 {} {0.183599203744 0.173871299382 0.15580172671} H3 18 0.0 1
14 {} {0.85009848919 0.308169633152 0.565177426803} Si12 19 0.0 1
14 {} {0.849823645298 0.384506830041 0.938658390408} Si13 20 0.0 1
14 {} {0.0999875890978 0.309582961557 0.694590907236} Si14 21 0.0 1
14 {} {0.100754663311 0.388286406028 0.812685129205} Si15 22 0.0 1
14 {} {0.852105173442 0.537672901202 0.951173701964} Si16 23 0.0 1
14 {} {0.103345130245 0.54335846647 0.820790997598} Si17 24 0.0 1
14 {} {0.851189860041 0.464293106757 0.560632843762} Si18 25 0.0 1
14 {} {0.845994784993 0.22926068079 0.94259446238} Si19 26 0.0 1
14 {} {0.101373938512 0.466916661333 0.690603891874} Si20 27 0.0 1
14 {} {0.0962324761512 0.230457782195 0.814941799507} Si21 28 0.0 1
8 {} {0.364052746174 0.589296412897 0.0469399475258} O5 29 0.0 1
1 {} {0.263592536738 0.594191167304 0.106771322681} H4 30 0.0 1
8 {} {0.110090765558 0.604552471349 0.779914911109} O6 31 0.0 1
1 {} {0.111879055611 0.625780172075 0.702005233258} H5 32 0.0 1
8 {} {0.334862499212 0.177753891373 0.0410730646666} O7 33 0.0 1
1 {} {0.933892370739 0.174052482575 0.10096922209} H6 34 0.0 1
8 {} {0.084960442744 0.179926650224 0.713895924374} O8 35 0.0 1
1 {} {0.184521327927 0.176026565131 0.654187754469} H7 36 0.0 1
14 {} {0.349519509682 0.307933669669 0.0626687666914} Si22 37 0.0 1
14 {} {0.350006432132 0.385459746939 0.444216414997} Si23 38 0.0 1
14 {} {0.599578720611 0.308077361456 0.192561382948} Si24 39 0.0 1
14 {} {0.60035135036 0.383986350119 0.318396508468} Si25 40 0.0 1
14 {} {0.3534083953 0.541225339358 0.434734817933} Si26 41 0.0 1
14 {} {0.608721237796 0.541396263213 0.31067540936} Si27 42 0.0 1
14 {} {0.353375756245 0.458782428211 0.0685733274134} Si28 43 0.0 1
14 {} {0.345557030753 0.229786085004 0.442124532702} Si29 44 0.0 1
14 {} {0.602888441826 0.460652852819 0.198180450248} Si30 45 0.0 1
14 {} {0.595800191059 0.2296402929 0.31387555636} Si31 46 0.0 1
8 {} {0.875306016762 0.590783357243 0.539363948165} O9 47 0.0 1
1 {} {0.949411533213 0.622506644407 0.530571821227} H8 48 0.0 1
8 {} {0.617048096501 0.591314744019 0.209706765815} O10 49 0.0 1
1 {} {0.514683150321 0.59564202302 0.151882893887} H9 50 0.0 1
8 {} {0.834636137902 0.178486457444 0.540771226366} O11 51 0.0 1
1 {} {0.433967778983 0.17474244678 0.600563061864} H10 52 0.0 1
8 {} {0.585009109227 0.178005178422 0.215843285145} O12 53 0.0 1
1 {} {0.68401465464 0.17438936983 0.155727978883} H11 54 0.0 1
14 {} {0.349155011764 0.308182611666 0.564505157425} Si32 55 0.0 1
14 {} {0.350785094339 0.384733438841 0.939652622872} Si33 56 0.0 1
14 {} {0.599306103011 0.30870958009 0.693566262634} Si34 57 0.0 1
14 {} {0.599952978922 0.386823450491 0.812309859325} Si35 58 0.0 1
14 {} {0.353691837129 0.537046429647 0.953484522664} Si36 59 0.0 1
14 {} {0.600660368197 0.541610597665 0.819011718421} Si37 60 0.0 1
14 {} {0.351405888624 0.464361346709 0.560341612376} Si38 61 0.0 1
14 {} {0.346224128216 0.229257353483 0.942743475942} Si39 62 0.0 1
14 {} {0.601027364605 0.465097253417 0.690958271867} Si40 63 0.0 1
14 {} {0.5959953941 0.229969720056 0.814595174567} Si41 64 0.0 1
8 {} {0.861263276306 0.590051933436 0.044409093282} O13 65 0.0 1
1 {} {0.762122749791 0.594717317977 0.105750203454} H12 66 0.0 1
8 {} {0.593864393088 0.597223678742 0.744428068746} O14 67 0.0 1
14 {} {0.587843202095 0.663042909819 0.745697604795} Si42 68 0.0 1
8 {} {0.834873095844 0.177747911802 0.0408949700271} O15 69 0.0 1
1 {} {0.433860480416 0.174212647313 0.101215449453} H13 70 0.0 1
8 {} {0.584828620797 0.179155712878 0.714332961391} O16 71 0.0 1
1 {} {0.684147226354 0.175561237889 0.65431180858} H14 72 0.0 1
7 {} {0.442081893167 0.688994447622 0.646195398117} N 73 0.0 1
1 {} {0.436497120965 0.753250220894 0.654448691861} H16 74 0.0 1
9 {} {0.783722822591 0.681005295432 0.718804071055} F4 75 0.0 1
9 {} {0.266419778863 0.683216524345 0.392936431979} F5 76 0.0 1
9 {} {0.546711640899 0.678981765272 0.885584993888} F3 77 0.0 1
9 {} {0.140864469123 0.661542268187 0.585203123383} F1 78 0.0 1
9 {} {0.436881062843 0.791962634827 0.659313319179} F2 79 0.0 1
9 {} {0.552356185699 0.659735890796 0.452224336828} F6 80 0.0 1
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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}}}
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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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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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