./iterations/neb0_image07_iter12.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 {} {0.849125922787 0.307715521345 0.0627216039145} Si1 1 0.0 1
14 {} {0.849723095588 0.385300787935 0.444394590494} Si2 2 0.0 1
14 {} {0.0990406712579 0.307472563363 0.192437685996} Si3 3 0.0 1
14 {} {0.0992579058244 0.383476021554 0.317657423378} Si4 4 0.0 1
14 {} {0.859115637874 0.542156613556 0.437325790118} Si5 5 0.0 1
14 {} {0.102865128283 0.537545627661 0.305973834122} Si6 6 0.0 1
14 {} {0.847317491111 0.459002743613 0.0664146517427} Si7 7 0.0 1
14 {} {0.845483106074 0.229804284612 0.442077147279} Si8 8 0.0 1
14 {} {0.0992720213561 0.458545592113 0.192096712781} Si9 9 0.0 1
14 {} {0.0952839960388 0.229050570786 0.313888221376} Si10 10 0.0 1
8 {} {0.338177594509 0.592020602434 0.525718945423} O1 11 0.0 1
14 {} {0.338569244745 0.658157816511 0.521886090106} Si11 12 0.0 1
8 {} {0.112899612301 0.589656755033 0.209653092094} O2 13 0.0 1
1 {} {0.0127398618971 0.594045725587 0.149605165775} H1 14 0.0 1
8 {} {0.334440508066 0.177992704346 0.540580837233} O3 15 0.0 1
1 {} {0.933432857974 0.175173270053 0.601206006482} H2 16 0.0 1
8 {} {0.0841853630308 0.177315600755 0.215964136443} O4 17 0.0 1
1 {} {0.183190010447 0.173791570902 0.155827265159} H3 18 0.0 1
14 {} {0.849670024472 0.30809257063 0.564997851243} Si12 19 0.0 1
14 {} {0.849323371354 0.38441171949 0.938982976206} Si13 20 0.0 1
14 {} {0.0993361412816 0.309165806387 0.694331218721} Si14 21 0.0 1
14 {} {0.100308072084 0.38765310564 0.812879062719} Si15 22 0.0 1
14 {} {0.851746465845 0.53729144335 0.949657394909} Si16 23 0.0 1
14 {} {0.101916786267 0.539787063643 0.824440396874} Si17 24 0.0 1
14 {} {0.851087137972 0.464286902945 0.560849360481} Si18 25 0.0 1
14 {} {0.845503840957 0.2290402352 0.942489655925} Si19 26 0.0 1
14 {} {0.100606458609 0.465871240513 0.69073150647} Si20 27 0.0 1
14 {} {0.0956290265446 0.230163574226 0.815030102734} Si21 28 0.0 1
8 {} {0.363195541967 0.589451716725 0.0465992443004} O5 29 0.0 1
1 {} {0.262760616005 0.593907366325 0.106759355933} H4 30 0.0 1
8 {} {0.113615294455 0.602901501821 0.773378814937} O6 31 0.0 1
1 {} {0.0824721186913 0.627364709473 0.710047294189} H5 32 0.0 1
8 {} {0.334420032164 0.177532488759 0.0410715876937} O7 33 0.0 1
1 {} {0.933444547178 0.173965034578 0.101117574206} H6 34 0.0 1
8 {} {0.0846138749421 0.179531868589 0.714100553705} O8 35 0.0 1
1 {} {0.184093606908 0.175799599137 0.654263189026} H7 36 0.0 1
14 {} {0.349157149689 0.307735732893 0.0628612252809} Si22 37 0.0 1
14 {} {0.349880785137 0.384702692029 0.443538752358} Si23 38 0.0 1
14 {} {0.59921168643 0.307912064715 0.192381341686} Si24 39 0.0 1
14 {} {0.600250604183 0.38400437608 0.317809560366} Si25 40 0.0 1
14 {} {0.350836105989 0.539088641147 0.433207328974} Si26 41 0.0 1
14 {} {0.606598215733 0.541156575066 0.31237876653} Si27 42 0.0 1
14 {} {0.353148969275 0.458781790776 0.0683326248349} Si28 43 0.0 1
14 {} {0.345214603945 0.22947393858 0.441931235237} Si29 44 0.0 1
14 {} {0.601470785604 0.460880710052 0.198679708583} Si30 45 0.0 1
14 {} {0.595408943226 0.229424292922 0.314053260525} Si31 46 0.0 1
8 {} {0.865045823753 0.592570693987 0.535421589058} O9 47 0.0 1
1 {} {0.95070481121 0.621450312371 0.531248350756} H8 48 0.0 1
8 {} {0.616491133046 0.59092260476 0.209359181199} O10 49 0.0 1
1 {} {0.514444781207 0.594976992935 0.150350996877} H9 50 0.0 1
8 {} {0.834230765034 0.178436133634 0.541009091034} O11 51 0.0 1
1 {} {0.433465452838 0.17466579395 0.600868394253} H10 52 0.0 1
8 {} {0.584593761667 0.177769341922 0.21588742624} O12 53 0.0 1
1 {} {0.683576617195 0.174186009933 0.15573946459} H11 54 0.0 1
14 {} {0.348740128388 0.30772136732 0.564881763549} Si32 55 0.0 1
14 {} {0.350841469175 0.384507301046 0.939517375136} Si33 56 0.0 1
14 {} {0.599126435682 0.308460343034 0.693307389089} Si34 57 0.0 1
14 {} {0.599989558449 0.386541892241 0.812128819285} Si35 58 0.0 1
14 {} {0.352388696548 0.536943734175 0.951917045652} Si36 59 0.0 1
14 {} {0.600185852088 0.54068558688 0.821417294412} Si37 60 0.0 1
14 {} {0.351042998973 0.463105564385 0.561593072066} Si38 61 0.0 1
14 {} {0.345608078222 0.229057256094 0.942634983233} Si39 62 0.0 1
14 {} {0.601064116958 0.464758662106 0.690842708999} Si40 63 0.0 1
14 {} {0.595478873017 0.229798444234 0.814847406079} Si41 64 0.0 1
8 {} {0.862226115831 0.590044474613 0.0437693577114} O13 65 0.0 1
1 {} {0.763093420301 0.593990735275 0.105266358202} H12 66 0.0 1
8 {} {0.593710721688 0.596370700341 0.74227353666} O14 67 0.0 1
14 {} {0.601049537746 0.660427177716 0.744591320837} Si42 68 0.0 1
8 {} {0.834477367374 0.177523269059 0.0409371976502} O15 69 0.0 1
1 {} {0.43346086778 0.174048588159 0.101195745803} H13 70 0.0 1
8 {} {0.584358466849 0.178969867227 0.714451876192} O16 71 0.0 1
1 {} {0.683701715187 0.17550627054 0.654398281984} H14 72 0.0 1
7 {} {0.454475742195 0.687249284962 0.641843290597} N 73 0.0 1
1 {} {0.442714852396 0.750690258314 0.648045681999} H16 74 0.0 1
9 {} {0.795670196846 0.67900993601 0.720790810095} F4 75 0.0 1
9 {} {0.2966528912 0.680574102237 0.38498651494} F5 76 0.0 1
9 {} {0.544305969785 0.68068538114 0.877446726745} F3 77 0.0 1
9 {} {0.139192795442 0.665048249934 0.575903661073} F1 78 0.0 1
9 {} {0.435184052993 0.786192537485 0.661259702716} F2 79 0.0 1
9 {} {0.565707787665 0.693942309099 0.481788769354} 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