./iterations/neb0_image09_iter31.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 {} {0.849542960003 0.308017299302 0.0624659788261} Si1 1 0.0 1
14 {} {0.850198289339 0.385343957246 0.44431833532} Si2 2 0.0 1
14 {} {0.0995057877235 0.307682346089 0.192476797771} Si3 3 0.0 1
14 {} {0.0995962674089 0.383642567358 0.317651895288} Si4 4 0.0 1
14 {} {0.860063319227 0.542952414046 0.4398062211} Si5 5 0.0 1
14 {} {0.103342067533 0.537788549233 0.304817035068} Si6 6 0.0 1
14 {} {0.847237780565 0.459124784114 0.0666442812877} Si7 7 0.0 1
14 {} {0.845919783868 0.230047556259 0.442237759827} Si8 8 0.0 1
14 {} {0.0993342979662 0.458702839488 0.192277893561} Si9 9 0.0 1
14 {} {0.0956629167081 0.229247561301 0.313617273988} Si10 10 0.0 1
8 {} {0.335317260753 0.59267926903 0.522721258085} O1 11 0.0 1
14 {} {0.350902070234 0.659152063264 0.517655214882} Si11 12 0.0 1
8 {} {0.113176533921 0.589477406976 0.208448002696} O2 13 0.0 1
1 {} {0.0130340798692 0.594387454267 0.149009215524} H1 14 0.0 1
8 {} {0.334849382901 0.178098364245 0.540282510929} O3 15 0.0 1
1 {} {0.93373901135 0.175345502902 0.600972618974} H2 16 0.0 1
8 {} {0.0845542599849 0.177502047909 0.215911876702} O4 17 0.0 1
1 {} {0.183566703728 0.173951525196 0.155800040175} H3 18 0.0 1
14 {} {0.850176597221 0.308284181177 0.565099410863} Si12 19 0.0 1
14 {} {0.8493951436 0.38474698864 0.938985768029} Si13 20 0.0 1
14 {} {0.0998250970656 0.30964843594 0.694748761251} Si14 21 0.0 1
14 {} {0.100571387414 0.388273683205 0.813195852839} Si15 22 0.0 1
14 {} {0.852466292129 0.537562802709 0.950998990096} Si16 23 0.0 1
14 {} {0.103833705753 0.543247986018 0.820613964943} Si17 24 0.0 1
14 {} {0.851221704165 0.464475485936 0.559952493798} Si18 25 0.0 1
14 {} {0.845955387889 0.22932981723 0.942556767734} Si19 26 0.0 1
14 {} {0.101288472913 0.466553730072 0.690184143701} Si20 27 0.0 1
14 {} {0.0961533491033 0.230538877551 0.814896178421} Si21 28 0.0 1
8 {} {0.363789943029 0.589505195371 0.0467010773935} O5 29 0.0 1
1 {} {0.263506495853 0.594156339396 0.10690786703} H4 30 0.0 1
8 {} {0.109238600594 0.604110917899 0.781818811399} O6 31 0.0 1
1 {} {0.108200281209 0.626350757446 0.704008717015} H5 32 0.0 1
8 {} {0.334853715756 0.17782789162 0.0410564929241} O7 33 0.0 1
1 {} {0.933872501083 0.174147551779 0.100992465987} H6 34 0.0 1
8 {} {0.0849771503419 0.180015226154 0.713814308699} O8 35 0.0 1
1 {} {0.184555923001 0.176121718143 0.654115479009} H7 36 0.0 1
14 {} {0.3496229691 0.308026278134 0.0625792712601} Si22 37 0.0 1
14 {} {0.350186818379 0.384870400308 0.44335393235} Si23 38 0.0 1
14 {} {0.599649016188 0.308258858719 0.192449923634} Si24 39 0.0 1
14 {} {0.600751473118 0.384167479163 0.31809789487} Si25 40 0.0 1
14 {} {0.351361137962 0.541387510438 0.436016595212} Si26 41 0.0 1
14 {} {0.606961703144 0.542108153458 0.312144882768} Si27 42 0.0 1
14 {} {0.354148526884 0.45897151467 0.0690565733905} Si28 43 0.0 1
14 {} {0.345500310848 0.229682204634 0.442106422837} Si29 44 0.0 1
14 {} {0.602512525864 0.461296033128 0.199688112356} Si30 45 0.0 1
14 {} {0.595782819301 0.22980386398 0.313863081081} Si31 46 0.0 1
8 {} {0.873901233219 0.590966794216 0.540036757173} O9 47 0.0 1
1 {} {0.952362174122 0.621935539528 0.533619560043} H8 48 0.0 1
8 {} {0.616717504998 0.591480408659 0.209892559792} O10 49 0.0 1
1 {} {0.515182799333 0.595620255569 0.151144580702} H9 50 0.0 1
8 {} {0.834596422106 0.178584781695 0.540732401369} O11 51 0.0 1
1 {} {0.433850412763 0.174734915078 0.600552273339} H10 52 0.0 1
8 {} {0.585036002078 0.178145683825 0.215889772034} O12 53 0.0 1
1 {} {0.684006467931 0.174499279815 0.155759640202} H11 54 0.0 1
14 {} {0.349094785399 0.307911429241 0.564798036112} Si32 55 0.0 1
14 {} {0.351296740723 0.384926988052 0.939755457237} Si33 56 0.0 1
14 {} {0.599484910984 0.308771929946 0.693554937961} Si34 57 0.0 1
14 {} {0.600237155785 0.386911709204 0.812095767993} Si35 58 0.0 1
14 {} {0.354153753153 0.537153375033 0.953542513378} Si36 59 0.0 1
14 {} {0.601047548585 0.541548418988 0.818871804769} Si37 60 0.0 1
14 {} {0.351676889568 0.463803882813 0.560380106296} Si38 61 0.0 1
14 {} {0.346192068113 0.229328273551 0.942690467657} Si39 62 0.0 1
14 {} {0.601598923017 0.465019617728 0.690765667676} Si40 63 0.0 1
14 {} {0.595996383684 0.23003839411 0.814592147515} Si41 64 0.0 1
8 {} {0.861542997717 0.59013817346 0.0436843861944} O13 65 0.0 1
1 {} {0.763126452943 0.594487789723 0.105592463999} H12 66 0.0 1
8 {} {0.596246101078 0.596990962984 0.743456461527} O14 67 0.0 1
14 {} {0.590820242053 0.662854129536 0.743600393234} Si42 68 0.0 1
8 {} {0.834866442004 0.177823826523 0.0408927871026} O15 69 0.0 1
1 {} {0.433858806692 0.174316355455 0.101202374053} H13 70 0.0 1
8 {} {0.584739300278 0.179246412741 0.71426149538} O16 71 0.0 1
1 {} {0.684091640676 0.175691071281 0.654256342787} H14 72 0.0 1
7 {} {0.444637229257 0.688593440496 0.644622887658} N 73 0.0 1
1 {} {0.441033137832 0.752090217204 0.649263857399} H16 74 0.0 1
9 {} {0.788166954294 0.680459376386 0.720719633958} F4 75 0.0 1
9 {} {0.264311831132 0.681955825812 0.392746385658} F5 76 0.0 1
9 {} {0.543058610324 0.679836454683 0.881466459856} F3 77 0.0 1
9 {} {0.139954124333 0.662870104932 0.586591200059} F1 78 0.0 1
9 {} {0.436105784701 0.790911039401 0.661111924391} F2 79 0.0 1
9 {} {0.553149031421 0.658174050102 0.454989390292} F6 80 0.0 1
@end
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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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Key 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
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Name string {{}}
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Type string atom
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@data
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