iterations/neb0_image07_iter9.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849132649739 0.307725652137 0.0626755090323} Si1 1 0.0 1
14 {} {0.849731799024 0.385308392862 0.444352231091} Si2 2 0.0 1
14 {} {0.0990433625781 0.307482140526 0.192450700488} Si3 3 0.0 1
14 {} {0.0993020756959 0.383474170254 0.317693004869} Si4 4 0.0 1
14 {} {0.859041839656 0.542151833162 0.437422306792} Si5 5 0.0 1
14 {} {0.102934759448 0.537516524751 0.305924317754} Si6 6 0.0 1
14 {} {0.847337484548 0.458983615255 0.0664073972897} Si7 7 0.0 1
14 {} {0.845494975504 0.229815237032 0.44209685868} Si8 8 0.0 1
14 {} {0.0992495885242 0.458546164715 0.192107107093} Si9 9 0.0 1
14 {} {0.0952985998383 0.22906144804 0.313868545712} Si10 10 0.0 1
8 {} {0.334508054962 0.59163679163 0.527223323717} O1 11 0.0 1
14 {} {0.34031088885 0.656950510338 0.522363254969} Si11 12 0.0 1
8 {} {0.112913598145 0.589695387068 0.209485242703} O2 13 0.0 1
1 {} {0.0127491459286 0.59407985598 0.149550770071} H1 14 0.0 1
8 {} {0.334446489269 0.177991945455 0.540572648589} O3 15 0.0 1
1 {} {0.933433207308 0.175175759943 0.601199098609} H2 16 0.0 1
8 {} {0.0842003667038 0.177326185419 0.215965571493} O4 17 0.0 1
1 {} {0.183191486064 0.173795975147 0.155826810114} H3 18 0.0 1
14 {} {0.849676497387 0.308107744629 0.564983852444} Si12 19 0.0 1
14 {} {0.849335837648 0.384413101246 0.938941281939} Si13 20 0.0 1
14 {} {0.0993440313278 0.30918364255 0.694368485948} Si14 21 0.0 1
14 {} {0.100329698449 0.387691660982 0.812921007984} Si15 22 0.0 1
14 {} {0.852031758207 0.537318888421 0.949758114735} Si16 23 0.0 1
14 {} {0.102213647652 0.540190446844 0.823643897066} Si17 24 0.0 1
14 {} {0.851122187933 0.46431039173 0.560811798592} Si18 25 0.0 1
14 {} {0.845503408017 0.229051340644 0.942496716612} Si19 26 0.0 1
14 {} {0.100694074428 0.465992146297 0.690841169037} Si20 27 0.0 1
14 {} {0.0956369907888 0.230177097007 0.815025354653} Si21 28 0.0 1
8 {} {0.363107696156 0.589503081046 0.0466976770271} O5 29 0.0 1
1 {} {0.262790751895 0.59393003675 0.106823134833} H4 30 0.0 1
8 {} {0.113131602944 0.601619284062 0.774979493683} O6 31 0.0 1
1 {} {0.0827531966739 0.628150719489 0.708895479037} H5 32 0.0 1
8 {} {0.334441104478 0.17754999619 0.041069399758} O7 33 0.0 1
1 {} {0.933448046873 0.173972425832 0.101117926541} H6 34 0.0 1
8 {} {0.0846383759469 0.179552458104 0.714100522435} O8 35 0.0 1
1 {} {0.18410013634 0.175810967849 0.65425639585} H7 36 0.0 1
14 {} {0.349163652662 0.307747125147 0.0628174363594} Si22 37 0.0 1
14 {} {0.349911957958 0.384692997263 0.44355303586} Si23 38 0.0 1
14 {} {0.599223496083 0.307918533294 0.192402800177} Si24 39 0.0 1
14 {} {0.60024338853 0.384005033278 0.31780891838} Si25 40 0.0 1
14 {} {0.350730229214 0.538918483873 0.433348324537} Si26 41 0.0 1
14 {} {0.606388512337 0.541377047685 0.312694912236} Si27 42 0.0 1
14 {} {0.35315421401 0.45875217119 0.0683380656308} Si28 43 0.0 1
14 {} {0.345209706621 0.229481267564 0.441965587729} Si29 44 0.0 1
14 {} {0.601501929 0.460971534769 0.198792826356} Si30 45 0.0 1
14 {} {0.595405590253 0.229440448834 0.314026795694} Si31 46 0.0 1
8 {} {0.865640474083 0.592557662048 0.535546795529} O9 47 0.0 1
1 {} {0.950902863673 0.621478399097 0.531857445479} H8 48 0.0 1
8 {} {0.616839771721 0.59087662433 0.208821477208} O10 49 0.0 1
1 {} {0.514508638941 0.595038606612 0.150338351368} H9 50 0.0 1
8 {} {0.834239662961 0.178445236366 0.541005901183} O11 51 0.0 1
1 {} {0.433458158308 0.174665344504 0.600862169934} H10 52 0.0 1
8 {} {0.584607179177 0.177783780106 0.215887742311} O12 53 0.0 1
1 {} {0.683584276511 0.174195241442 0.155741533947} H11 54 0.0 1
14 {} {0.348742560991 0.307717647061 0.564848091962} Si32 55 0.0 1
14 {} {0.350872861272 0.384514278864 0.939475697828} Si33 56 0.0 1
14 {} {0.599119428568 0.30847111204 0.69333663795} Si34 57 0.0 1
14 {} {0.60001852758 0.386548078902 0.81210925576} Si35 58 0.0 1
14 {} {0.352473827895 0.536940308483 0.952086052114} Si36 59 0.0 1
14 {} {0.600178685366 0.540697874049 0.821030552927} Si37 60 0.0 1
14 {} {0.351009072525 0.463097030887 0.561438561941} Si38 61 0.0 1
14 {} {0.345613401432 0.229072494605 0.942648078899} Si39 62 0.0 1
14 {} {0.601059221127 0.464751307942 0.690831293669} Si40 63 0.0 1
14 {} {0.595484681066 0.229810224239 0.814830310006} Si41 64 0.0 1
8 {} {0.862077248882 0.590093047311 0.0439115445895} O13 65 0.0 1
1 {} {0.763117473234 0.594005852879 0.105326557673} H12 66 0.0 1
8 {} {0.593840006394 0.596764895759 0.742141439319} O14 67 0.0 1
14 {} {0.600339765309 0.660640149169 0.744098260317} Si42 68 0.0 1
8 {} {0.834493424719 0.177538106014 0.0409330354576} O15 69 0.0 1
1 {} {0.433471826889 0.17405558913 0.101194138096} H13 70 0.0 1
8 {} {0.584372357256 0.178986166677 0.71445117272} O16 71 0.0 1
1 {} {0.683702474996 0.175515667993 0.654394293573} H14 72 0.0 1
7 {} {0.455572298138 0.687454608632 0.640262474689} N 73 0.0 1
1 {} {0.443367544511 0.750284334052 0.647506082965} H16 74 0.0 1
9 {} {0.794530702378 0.678869766748 0.721142508959} F4 75 0.0 1
9 {} {0.298355268914 0.681283294681 0.386469090963} F5 76 0.0 1
9 {} {0.544555487803 0.680571690149 0.877003787144} F3 77 0.0 1
9 {} {0.141355556124 0.664818541629 0.575338874516} F1 78 0.0 1
9 {} {0.435012411254 0.786493989691 0.661464994038} F2 79 0.0 1
9 {} {0.561973454598 0.693849697492 0.481252014393} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@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
@end
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@Columns Subset
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