iterations/neb0_image03_iter56.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 {} {0.848429820084 0.307132946665 0.0630518095464} Si1 1 0.0 1
14 {} {0.848941944536 0.385225440061 0.444853439736} Si2 2 0.0 1
14 {} {0.0984078008176 0.307046373057 0.193018933573} Si3 3 0.0 1
14 {} {0.0986988724392 0.383274245841 0.31797550987} Si4 4 0.0 1
14 {} {0.855911356144 0.541052058358 0.436637167677} Si5 5 0.0 1
14 {} {0.103418343474 0.537548577863 0.307643181149} Si6 6 0.0 1
14 {} {0.850397477769 0.458904696637 0.0645900426809} Si7 7 0.0 1
14 {} {0.845135741417 0.229344548152 0.442135858194} Si8 8 0.0 1
14 {} {0.0996481555937 0.45854538672 0.19318377817} Si9 9 0.0 1
14 {} {0.0950117976801 0.228582969742 0.313995142616} Si10 10 0.0 1
8 {} {0.354188172533 0.592770951631 0.522590088444} O1 11 0.0 1
14 {} {0.332826678613 0.657057423506 0.528842650397} Si11 12 0.0 1
8 {} {0.111263920769 0.589766640679 0.21179834039} O2 13 0.0 1
1 {} {0.0115326063087 0.593305476452 0.151301555308} H1 14 0.0 1
8 {} {0.334155242015 0.177916168008 0.54109460567} O3 15 0.0 1
1 {} {0.933190931032 0.174783213913 0.601525713545} H2 16 0.0 1
8 {} {0.0838262680039 0.176874916847 0.216023218956} O4 17 0.0 1
1 {} {0.182786890345 0.173360591959 0.155839422242} H3 18 0.0 1
14 {} {0.84885320114 0.307691847744 0.564618078283} Si12 19 0.0 1
14 {} {0.849276472777 0.383793540645 0.939072976052} Si13 20 0.0 1
14 {} {0.0989858804168 0.308280927501 0.693820115533} Si14 21 0.0 1
14 {} {0.0994897864275 0.386584703041 0.812268001998} Si15 22 0.0 1
14 {} {0.850483415895 0.537747124713 0.948634875374} Si16 23 0.0 1
14 {} {0.101777964245 0.541695020896 0.824137445417} Si17 24 0.0 1
14 {} {0.850169768517 0.46402247386 0.562825490058} Si18 25 0.0 1
14 {} {0.845085247496 0.228507733005 0.942624023486} Si19 26 0.0 1
14 {} {0.0991737134632 0.46545957131 0.6934025722} Si20 27 0.0 1
14 {} {0.0952079916904 0.229410599285 0.814858542429} Si21 28 0.0 1
8 {} {0.362808524163 0.588758694605 0.047069132348} O5 29 0.0 1
1 {} {0.26246297926 0.593749911821 0.106226669049} H4 30 0.0 1
8 {} {0.12807129839 0.598918251827 0.753499586669} O6 31 0.0 1
1 {} {0.0290827921089 0.62220187352 0.735215750272} H5 32 0.0 1
8 {} {0.33397017189 0.176908590097 0.0410390602542} O7 33 0.0 1
1 {} {0.932984810781 0.173458183322 0.101185616526} H6 34 0.0 1
8 {} {0.084182644826 0.178544319085 0.71454544693} O8 35 0.0 1
1 {} {0.183531151407 0.175025110448 0.654517588585} H7 36 0.0 1
14 {} {0.348333870113 0.307065987281 0.063050037743} Si22 37 0.0 1
14 {} {0.348723424793 0.385465903263 0.444765141157} Si23 38 0.0 1
14 {} {0.598319873562 0.307089716582 0.192971711933} Si24 39 0.0 1
14 {} {0.598960364397 0.383407319609 0.317892846891} Si25 40 0.0 1
14 {} {0.354235769278 0.53994843717 0.433920224108} Si26 41 0.0 1
14 {} {0.606460251092 0.53835471725 0.308640896625} Si27 42 0.0 1
14 {} {0.350317029864 0.458211698383 0.0667071737696} Si28 43 0.0 1
14 {} {0.345080782292 0.229225439822 0.442015924864} Si29 44 0.0 1
14 {} {0.601395816652 0.459009801166 0.193699259154} Si30 45 0.0 1
14 {} {0.595102772832 0.228662672884 0.314039003469} Si31 46 0.0 1
8 {} {0.853521601179 0.593587677892 0.526863460113} O9 47 0.0 1
1 {} {0.940422409911 0.622088573062 0.51931315293} H8 48 0.0 1
8 {} {0.614312841492 0.590132515298 0.211755270778} O10 49 0.0 1
1 {} {0.513118207979 0.593917406608 0.152471463019} H9 50 0.0 1
8 {} {0.83396116156 0.178092870133 0.541353523204} O11 51 0.0 1
1 {} {0.433297483259 0.174491839535 0.60127875789} H10 52 0.0 1
8 {} {0.584131048854 0.177002828816 0.215957764629} O12 53 0.0 1
1 {} {0.68305403673 0.173526796105 0.155725395299} H11 54 0.0 1
14 {} {0.348656606429 0.307758983905 0.564194257618} Si32 55 0.0 1
14 {} {0.349333501837 0.383701884562 0.939463056476} Si33 56 0.0 1
14 {} {0.598560975042 0.307931600879 0.693521982586} Si34 57 0.0 1
14 {} {0.599097738852 0.385861389412 0.812272920951} Si35 58 0.0 1
14 {} {0.349448183704 0.536567078534 0.951728160715} Si36 59 0.0 1
14 {} {0.597502739525 0.539335329057 0.824528225904} Si37 60 0.0 1
14 {} {0.348906720632 0.463997341892 0.563133063044} Si38 61 0.0 1
14 {} {0.345133942136 0.228471466802 0.942697310482} Si39 62 0.0 1
14 {} {0.599393061035 0.464192083678 0.692366609446} Si40 63 0.0 1
14 {} {0.595074920044 0.229278668956 0.814768404511} Si41 64 0.0 1
8 {} {0.86166158138 0.589801613299 0.044840076341} O13 65 0.0 1
1 {} {0.761681849014 0.594178404361 0.104939407825} H12 66 0.0 1
8 {} {0.594539988047 0.594202607568 0.743637380206} O14 67 0.0 1
14 {} {0.596573040313 0.65883961232 0.743105769918} Si42 68 0.0 1
8 {} {0.834039476658 0.1769411094 0.0409606711312} O15 69 0.0 1
1 {} {0.432919524336 0.173454859804 0.10125420095} H13 70 0.0 1
8 {} {0.584084509581 0.178315749431 0.714765990956} O16 71 0.0 1
1 {} {0.683359277684 0.174921765851 0.654639457821} H14 72 0.0 1
7 {} {0.450964213314 0.683840147358 0.642989047727} N 73 0.0 1
1 {} {0.439296712572 0.72635379299 0.650715914888} H16 74 0.0 1
9 {} {0.797610162464 0.675012912317 0.719336311142} F4 75 0.0 1
9 {} {0.363210560444 0.680054745485 0.393338340279} F5 76 0.0 1
9 {} {0.560412823703 0.679774312633 0.880277091686} F3 77 0.0 1
9 {} {0.125533624391 0.66799695501 0.547261532289} F1 78 0.0 1
9 {} {0.452664662862 0.784697246656 0.641864839415} F2 79 0.0 1
9 {} {0.580263617099 0.766419346769 0.513568914719} 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