iterations/neb0_image07_iter43.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 {} {0.849059579452 0.307501418587 0.06318379947} Si1 1 0.0 1
14 {} {0.84988857135 0.385171864709 0.444630319079} Si2 2 0.0 1
14 {} {0.0990936957752 0.307337087939 0.192686059529} Si3 3 0.0 1
14 {} {0.0993164377575 0.383470485681 0.317687642921} Si4 4 0.0 1
14 {} {0.856855781971 0.541182028699 0.436819124129} Si5 5 0.0 1
14 {} {0.105153143985 0.538468925729 0.308764293865} Si6 6 0.0 1
14 {} {0.850948300503 0.45868690232 0.0658327253307} Si7 7 0.0 1
14 {} {0.845314884867 0.229620872873 0.442034528046} Si8 8 0.0 1
14 {} {0.100722803179 0.458955035877 0.19406308195} Si9 9 0.0 1
14 {} {0.0952012250554 0.228877977028 0.313967100381} Si10 10 0.0 1
8 {} {0.372983001741 0.596147125263 0.515637057152} O1 11 0.0 1
14 {} {0.343271329104 0.661154268256 0.515751480183} Si11 12 0.0 1
8 {} {0.111362976935 0.589575122773 0.210506930285} O2 13 0.0 1
1 {} {0.0115387617449 0.593249930236 0.150113050313} H1 14 0.0 1
8 {} {0.334575277639 0.178182614883 0.54073016564} O3 15 0.0 1
1 {} {0.933400130255 0.175118384181 0.601288210789} H2 16 0.0 1
8 {} {0.0842263935569 0.177153504942 0.216030543931} O4 17 0.0 1
1 {} {0.183092633064 0.173712360982 0.155786690537} H3 18 0.0 1
14 {} {0.84936602555 0.307916571858 0.565062104401} Si12 19 0.0 1
14 {} {0.849699085513 0.384016240511 0.939034294913} Si13 20 0.0 1
14 {} {0.0994406641605 0.308912308041 0.693831569603} Si14 21 0.0 1
14 {} {0.100202798799 0.387493593025 0.812589511162} Si15 22 0.0 1
14 {} {0.849303203351 0.537430982688 0.94881687187} Si16 23 0.0 1
14 {} {0.102303811436 0.543177531329 0.825851385958} Si17 24 0.0 1
14 {} {0.851079475862 0.463844844433 0.562899122496} Si18 25 0.0 1
14 {} {0.84532585808 0.228891874757 0.942535637133} Si19 26 0.0 1
14 {} {0.100162039613 0.466813353859 0.692570345148} Si20 27 0.0 1
14 {} {0.095548315444 0.229901316022 0.815126552863} Si21 28 0.0 1
8 {} {0.36455558061 0.588634031729 0.0467796314323} O5 29 0.0 1
1 {} {0.263989470901 0.593915265342 0.105394467253} H4 30 0.0 1
8 {} {0.142057935867 0.603103408192 0.771137915361} O6 31 0.0 1
1 {} {0.0605439475086 0.620235553141 0.716144744671} H5 32 0.0 1
8 {} {0.334337512708 0.17730693721 0.0409934203015} O7 33 0.0 1
1 {} {0.933317455219 0.173827576413 0.101076440483} H6 34 0.0 1
8 {} {0.0845080624681 0.179231047365 0.714223642143} O8 35 0.0 1
1 {} {0.1839112932 0.175616907293 0.65431851015} H7 36 0.0 1
14 {} {0.349020331504 0.307569826088 0.063122200086} Si22 37 0.0 1
14 {} {0.348923655296 0.386451545719 0.444968380147} Si23 38 0.0 1
14 {} {0.598999048051 0.307555046829 0.192546272445} Si24 39 0.0 1
14 {} {0.599596379607 0.383681528485 0.318210540179} Si25 40 0.0 1
14 {} {0.357848586791 0.540849625818 0.430616055978} Si26 41 0.0 1
14 {} {0.607844376272 0.538768806368 0.308322265287} Si27 42 0.0 1
14 {} {0.351242397202 0.458406634323 0.0677416760337} Si28 43 0.0 1
14 {} {0.345326814312 0.229581276165 0.441792276438} Si29 44 0.0 1
14 {} {0.602157181531 0.459285125544 0.194394528646} Si30 45 0.0 1
14 {} {0.595388689641 0.229167335944 0.314063599906} Si31 46 0.0 1
8 {} {0.862385259134 0.592051587433 0.533199222753} O9 47 0.0 1
1 {} {0.939688268933 0.622058421226 0.518503134781} H8 48 0.0 1
8 {} {0.614649000529 0.590897373607 0.212649115362} O10 49 0.0 1
1 {} {0.51359219318 0.594079240781 0.153268210362} H9 50 0.0 1
8 {} {0.834290055046 0.178269038418 0.541010432241} O11 51 0.0 1
1 {} {0.433656670099 0.174745790101 0.600925728193} H10 52 0.0 1
8 {} {0.584526512697 0.177534801101 0.215897364299} O12 53 0.0 1
1 {} {0.68341952899 0.174062375518 0.155702537116} H11 54 0.0 1
14 {} {0.349000222686 0.308342711337 0.564520258901} Si32 55 0.0 1
14 {} {0.350025164981 0.384234049235 0.939682517118} Si33 56 0.0 1
14 {} {0.598939621648 0.308250053527 0.693485298729} Si34 57 0.0 1
14 {} {0.599431466829 0.386200446878 0.812765391} Si35 58 0.0 1
14 {} {0.349100826772 0.53651880679 0.951554612008} Si36 59 0.0 1
14 {} {0.597601670494 0.539169927973 0.825605864988} Si37 60 0.0 1
14 {} {0.349963482438 0.465996877189 0.562314651841} Si38 61 0.0 1
14 {} {0.345584581917 0.228857650821 0.942638697007} Si39 62 0.0 1
14 {} {0.599996040548 0.464559783314 0.691340041584} Si40 63 0.0 1
14 {} {0.595362099078 0.229543605741 0.814842645158} Si41 64 0.0 1
8 {} {0.860913506813 0.58970812913 0.0445712463013} O13 65 0.0 1
1 {} {0.761660414061 0.594362322909 0.104697982705} H12 66 0.0 1
8 {} {0.598771597329 0.595027239382 0.745698201093} O14 67 0.0 1
14 {} {0.597924245765 0.659186364054 0.745597852142} Si42 68 0.0 1
8 {} {0.834466647557 0.177331591101 0.0408460686246} O15 69 0.0 1
1 {} {0.43320981543 0.173907566638 0.101227988319} H13 70 0.0 1
8 {} {0.584455922635 0.178668965095 0.714556642041} O16 71 0.0 1
1 {} {0.683698197739 0.17529685901 0.654413884566} H14 72 0.0 1
7 {} {0.447920466889 0.689184849594 0.64765353132} N 73 0.0 1
1 {} {0.433583450913 0.753176012728 0.659786955493} H16 74 0.0 1
9 {} {0.791299941579 0.679074139784 0.716479164134} F4 75 0.0 1
9 {} {0.29625602811 0.680138766251 0.376146456699} F5 76 0.0 1
9 {} {0.548302811565 0.680217055929 0.87962798707} F3 77 0.0 1
9 {} {0.137896496442 0.66782427693 0.567834591934} F1 78 0.0 1
9 {} {0.432227432251 0.792681275924 0.662406284356} F2 79 0.0 1
9 {} {0.560238141317 0.688124347832 0.493123979302} 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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end