./iterations/neb0_image03_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.84834789638 0.307127234756 0.0630041581526} Si1 1 0.0 1
14 {} {0.848752830507 0.385135813124 0.444617218322} Si2 2 0.0 1
14 {} {0.0983100561068 0.307013305575 0.192892396621} Si3 3 0.0 1
14 {} {0.0985181220532 0.383141917765 0.317874315831} Si4 4 0.0 1
14 {} {0.855704896313 0.541329672363 0.436542837278} Si5 5 0.0 1
14 {} {0.104012416907 0.537548649619 0.307790110024} Si6 6 0.0 1
14 {} {0.849027288938 0.458446482861 0.0653222429572} Si7 7 0.0 1
14 {} {0.844963178212 0.229323407611 0.442149900423} Si8 8 0.0 1
14 {} {0.0996122215156 0.45837386547 0.192959357948} Si9 9 0.0 1
14 {} {0.0948278709924 0.228576902688 0.313947069247} Si10 10 0.0 1
8 {} {0.357901155862 0.593663740762 0.520303448727} O1 11 0.0 1
14 {} {0.332123105428 0.657833787983 0.529198339043} Si11 12 0.0 1
8 {} {0.111697295839 0.589595966945 0.211498311397} O2 13 0.0 1
1 {} {0.0120039622664 0.593486255156 0.151145282719} H1 14 0.0 1
8 {} {0.333937801864 0.177827560743 0.541169030469} O3 15 0.0 1
1 {} {0.933089982972 0.174765786347 0.601582545581} H2 16 0.0 1
8 {} {0.0836602995462 0.176905729544 0.215930427913} O4 17 0.0 1
1 {} {0.182722024006 0.173353071592 0.15585298337} H3 18 0.0 1
14 {} {0.848784160251 0.307684325416 0.564578448838} Si12 19 0.0 1
14 {} {0.849075475476 0.383612785393 0.939023948099} Si13 20 0.0 1
14 {} {0.0987110398055 0.308119425003 0.693775101601} Si14 21 0.0 1
14 {} {0.0994779181792 0.38627323646 0.812557230913} Si15 22 0.0 1
14 {} {0.849058729838 0.5373402392 0.94881277301} Si16 23 0.0 1
14 {} {0.0996819044983 0.541483416843 0.823518837249} Si17 24 0.0 1
14 {} {0.850123093783 0.464043024899 0.562031149762} Si18 25 0.0 1
14 {} {0.845004976151 0.228523628218 0.942679456368} Si19 26 0.0 1
14 {} {0.0990864549229 0.465233252921 0.693160211121} Si20 27 0.0 1
14 {} {0.0950507086713 0.229390624717 0.814893283487} Si21 28 0.0 1
8 {} {0.362461559839 0.58871417406 0.0466286053455} O5 29 0.0 1
1 {} {0.262392515538 0.593596697339 0.106081783952} H4 30 0.0 1
8 {} {0.128513245132 0.599325641621 0.753326843418} O6 31 0.0 1
1 {} {0.0343879957807 0.623206959582 0.731830956727} H5 32 0.0 1
8 {} {0.333769681195 0.176950940685 0.0411174308036} O7 33 0.0 1
1 {} {0.932903423663 0.173457731687 0.101214454477} H6 34 0.0 1
8 {} {0.0839643941347 0.178589238937 0.714471317562} O8 35 0.0 1
1 {} {0.183434964457 0.175031839989 0.65456895642} H7 36 0.0 1
14 {} {0.348383935728 0.307107402403 0.0630490132545} Si22 37 0.0 1
14 {} {0.348995672825 0.385058638233 0.444236237138} Si23 38 0.0 1
14 {} {0.598394692867 0.307124739003 0.19283982009} Si24 39 0.0 1
14 {} {0.59919262425 0.38316697195 0.317903035434} Si25 40 0.0 1
14 {} {0.354650873102 0.540224570915 0.434173459339} Si26 41 0.0 1
14 {} {0.605603569093 0.538564988052 0.309050011059} Si27 42 0.0 1
14 {} {0.350593201165 0.458339753458 0.0664575606003} Si28 43 0.0 1
14 {} {0.344951308212 0.22908776066 0.441990109845} Si29 44 0.0 1
14 {} {0.600550385619 0.458932867596 0.194724412757} Si30 45 0.0 1
14 {} {0.594990900133 0.22870723747 0.313936967653} Si31 46 0.0 1
8 {} {0.853209320205 0.594169179001 0.526082637275} O9 47 0.0 1
1 {} {0.943582119523 0.621564490091 0.521769733435} H8 48 0.0 1
8 {} {0.614261273466 0.58989178213 0.21111066371} O10 49 0.0 1
1 {} {0.513406184903 0.593882446889 0.151642300374} H9 50 0.0 1
8 {} {0.833799912717 0.178119351385 0.54146357503} O11 51 0.0 1
1 {} {0.433130295353 0.174440587293 0.601330632025} H10 52 0.0 1
8 {} {0.583963128903 0.177058687682 0.21586952876} O12 53 0.0 1
1 {} {0.682943298127 0.173501165282 0.155722211456} H11 54 0.0 1
14 {} {0.348475831007 0.307509187913 0.564431967528} Si32 55 0.0 1
14 {} {0.349557328039 0.383715647507 0.939519843035} Si33 56 0.0 1
14 {} {0.59857914718 0.307901266458 0.693458671138} Si34 57 0.0 1
14 {} {0.599212768804 0.385896640764 0.81223758468} Si35 58 0.0 1
14 {} {0.34835673025 0.536790770373 0.950715105644} Si36 59 0.0 1
14 {} {0.59689585534 0.539917589811 0.82326164725} Si37 60 0.0 1
14 {} {0.349502109396 0.464004334768 0.5625814453} Si38 61 0.0 1
14 {} {0.34497635145 0.2284980892 0.942781631226} Si39 62 0.0 1
14 {} {0.599998163429 0.464391325114 0.692455477713} Si40 63 0.0 1
14 {} {0.594954817265 0.229261697348 0.814861364073} Si41 64 0.0 1
8 {} {0.861851961791 0.589439907503 0.044635644529} O13 65 0.0 1
1 {} {0.762263516698 0.593980073009 0.10496999402} H12 66 0.0 1
8 {} {0.5946137755 0.594750892147 0.74280836927} O14 67 0.0 1
14 {} {0.597681661986 0.659440318358 0.74267709261} Si42 68 0.0 1
8 {} {0.833917576921 0.176992361276 0.0410481805025} O15 69 0.0 1
1 {} {0.432829129909 0.173441055687 0.101214402209} H13 70 0.0 1
8 {} {0.583831796416 0.178365617502 0.71468576788} O16 71 0.0 1
1 {} {0.683229217662 0.174933673872 0.654670878319} H14 72 0.0 1
7 {} {0.453210010369 0.683919656364 0.641808151613} N 73 0.0 1
1 {} {0.446506751559 0.726240281422 0.646149915996} H16 74 0.0 1
9 {} {0.799791915231 0.674844584609 0.721202953871} F4 75 0.0 1
9 {} {0.362428674503 0.679067364476 0.392161542656} F5 76 0.0 1
9 {} {0.558619513909 0.680411073389 0.879168142119} F3 77 0.0 1
9 {} {0.124713174187 0.668356878178 0.551857529699} F1 78 0.0 1
9 {} {0.445933310806 0.784393335073 0.648848869861} F2 79 0.0 1
9 {} {0.574414230845 0.765001741527 0.518636499672} 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}}}
@end
@data
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@end
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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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end