./iterations/neb0_image08_iter17.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 {} {0.849352703213 0.307867843465 0.0625483771942} Si1 1 0.0 1
14 {} {0.849971204018 0.385316272571 0.444377544084} Si2 2 0.0 1
14 {} {0.0992753166161 0.307583671218 0.192425880675} Si3 3 0.0 1
14 {} {0.0994507435578 0.383581668675 0.317571072858} Si4 4 0.0 1
14 {} {0.859917931484 0.542749161751 0.438373504482} Si5 5 0.0 1
14 {} {0.102871966883 0.537675056999 0.305434974166} Si6 6 0.0 1
14 {} {0.847120313692 0.459115856049 0.0665635525132} Si7 7 0.0 1
14 {} {0.845708632603 0.229941822108 0.442192050099} Si8 8 0.0 1
14 {} {0.0992919012109 0.458644859587 0.19206448118} Si9 9 0.0 1
14 {} {0.0954425652756 0.229164064414 0.313715077549} Si10 10 0.0 1
8 {} {0.337585029741 0.592185284298 0.524190421879} O1 11 0.0 1
14 {} {0.344051278199 0.659798234302 0.519395251397} Si11 12 0.0 1
8 {} {0.113058851666 0.589523868649 0.209145094948} O2 13 0.0 1
1 {} {0.0130138381481 0.594194182943 0.149375122609} H1 14 0.0 1
8 {} {0.334620516673 0.178038242698 0.540419405984} O3 15 0.0 1
1 {} {0.933556111682 0.175266238926 0.601083534432} H2 16 0.0 1
8 {} {0.0843438075009 0.177413695309 0.215950982328} O4 17 0.0 1
1 {} {0.183348869804 0.173889284022 0.155821369512} H3 18 0.0 1
14 {} {0.849927226533 0.308193778476 0.565051981651} Si12 19 0.0 1
14 {} {0.849328216381 0.384599190206 0.939024460592} Si13 20 0.0 1
14 {} {0.0995794580592 0.30942319136 0.694562294362} Si14 21 0.0 1
14 {} {0.100531673864 0.387967162616 0.813017218634} Si15 22 0.0 1
14 {} {0.85179979677 0.537444143265 0.950350134365} Si16 23 0.0 1
14 {} {0.102998471956 0.541928656064 0.82226543351} Si17 24 0.0 1
14 {} {0.851174055896 0.464394573754 0.560357430694} Si18 25 0.0 1
14 {} {0.845698534144 0.229179548476 0.942524719416} Si19 26 0.0 1
14 {} {0.100861113102 0.466039752158 0.690340802555} Si20 27 0.0 1
14 {} {0.0958631422299 0.230351788444 0.814961389069} Si21 28 0.0 1
8 {} {0.363329210065 0.589450622659 0.0465185740951} O5 29 0.0 1
1 {} {0.263081462042 0.594027431255 0.106865108643} H4 30 0.0 1
8 {} {0.111507601113 0.602990258159 0.77872350603} O6 31 0.0 1
1 {} {0.0942728070691 0.626939020193 0.707028516191} H5 32 0.0 1
8 {} {0.334619107927 0.177688971881 0.0410548529789} O7 33 0.0 1
1 {} {0.933631755366 0.174075342311 0.101061744166} H6 34 0.0 1
8 {} {0.0847934547461 0.179773045872 0.71397385099} O8 35 0.0 1
1 {} {0.184309677825 0.175976350365 0.654180426144} H7 36 0.0 1
14 {} {0.349394073434 0.307895648896 0.0626926159597} Si22 37 0.0 1
14 {} {0.350036590506 0.384697815841 0.443430506528} Si23 38 0.0 1
14 {} {0.599432324511 0.308103516903 0.192396001198} Si24 39 0.0 1
14 {} {0.600485237906 0.384155933553 0.317859388853} Si25 40 0.0 1
14 {} {0.350322557448 0.540093191626 0.434367300131} Si26 41 0.0 1
14 {} {0.606916693034 0.541685808717 0.312550480811} Si27 42 0.0 1
14 {} {0.353751375184 0.458913442994 0.0687116239347} Si28 43 0.0 1
14 {} {0.345333281726 0.229581991578 0.442046500725} Si29 44 0.0 1
14 {} {0.601850220753 0.461238471835 0.199487397031} Si30 45 0.0 1
14 {} {0.595605713835 0.229623363897 0.313959640743} Si31 46 0.0 1
8 {} {0.868770786929 0.591759713222 0.537484366011} O9 47 0.0 1
1 {} {0.951691486484 0.62146957349 0.532662113603} H8 48 0.0 1
8 {} {0.61647096518 0.591166217343 0.209712334897} O10 49 0.0 1
1 {} {0.514946467489 0.595285158931 0.150573419665} H9 50 0.0 1
8 {} {0.834382108302 0.178519452883 0.54086862815} O11 51 0.0 1
1 {} {0.433622213606 0.174710911129 0.600715394722} H10 52 0.0 1
8 {} {0.584795264828 0.177962975119 0.215906305363} O12 53 0.0 1
1 {} {0.683770351103 0.174357318167 0.155764338608} H11 54 0.0 1
14 {} {0.348882322473 0.307799186004 0.564851609957} Si32 55 0.0 1
14 {} {0.351222879728 0.384734453081 0.939641064196} Si33 56 0.0 1
14 {} {0.599309799008 0.308616826308 0.693418302724} Si34 57 0.0 1
14 {} {0.600163235834 0.386729790938 0.812064964916} Si35 58 0.0 1
14 {} {0.353347970038 0.537096670924 0.952762498578} Si36 59 0.0 1
14 {} {0.60073841863 0.541089632757 0.8202672306} Si37 60 0.0 1
14 {} {0.351409905289 0.463197084465 0.56113539279} Si38 61 0.0 1
14 {} {0.345856621574 0.229203946682 0.94268317199} Si39 62 0.0 1
14 {} {0.601347789169 0.464905779654 0.690807944639} Si40 63 0.0 1
14 {} {0.595676132373 0.229935655639 0.814700528317} Si41 64 0.0 1
8 {} {0.862054878326 0.590071854508 0.043492446284} O13 65 0.0 1
1 {} {0.763252807203 0.594159612827 0.105387483926} H12 66 0.0 1
8 {} {0.594875739044 0.596237112865 0.742760287079} O14 67 0.0 1
14 {} {0.597557865038 0.661307962465 0.744080239828} Si42 68 0.0 1
8 {} {0.834649104808 0.177672242981 0.0409112150035} O15 69 0.0 1
1 {} {0.433648185027 0.174198310609 0.101185816177} H13 70 0.0 1
8 {} {0.584521637266 0.179117388835 0.714373696207} O16 71 0.0 1
1 {} {0.683867213301 0.175624974934 0.654334682253} H14 72 0.0 1
7 {} {0.449055898691 0.687605862652 0.645174511431} N 73 0.0 1
1 {} {0.442854068285 0.750008091639 0.646974652074} H16 74 0.0 1
9 {} {0.79409400581 0.679884467581 0.720827540074} F4 75 0.0 1
9 {} {0.277361494121 0.680883185059 0.387182679912} F5 76 0.0 1
9 {} {0.542453283727 0.680540814704 0.878897747969} F3 77 0.0 1
9 {} {0.137466115063 0.664291944926 0.581736088133} F1 78 0.0 1
9 {} {0.435207384385 0.789816730971 0.662185009601} F2 79 0.0 1
9 {} {0.56430187114 0.676092078593 0.46871604813} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end