./iterations/neb0_image04_iter9.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848461115169 0.307191709142 0.0629564518762} Si1 1 0.0 1
14 {} {0.848911984606 0.38517202812 0.444546809455} Si2 2 0.0 1
14 {} {0.0983363671135 0.307080902565 0.192909132963} Si3 3 0.0 1
14 {} {0.0986592985223 0.383189587681 0.317853690079} Si4 4 0.0 1
14 {} {0.856486436682 0.541290846731 0.435953395336} Si5 5 0.0 1
14 {} {0.103148573606 0.537310227593 0.307087714789} Si6 6 0.0 1
14 {} {0.848166120561 0.458441292153 0.0657453857851} Si7 7 0.0 1
14 {} {0.844825796566 0.229323060799 0.442121083694} Si8 8 0.0 1
14 {} {0.0991338056437 0.458332587779 0.192633882346} Si9 9 0.0 1
14 {} {0.0947555005157 0.228619770903 0.313984181719} Si10 10 0.0 1
8 {} {0.347851976821 0.592149976408 0.523171247722} O1 11 0.0 1
14 {} {0.340994778128 0.656925365577 0.524818178371} Si11 12 0.0 1
8 {} {0.112271901966 0.589568282864 0.211134725754} O2 13 0.0 1
1 {} {0.0122687944156 0.593621181546 0.151040221729} H1 14 0.0 1
8 {} {0.333874847499 0.177840135409 0.5410714734} O3 15 0.0 1
1 {} {0.932998791552 0.174836563765 0.601607581786} H2 16 0.0 1
8 {} {0.0836884583523 0.17698421129 0.216024652742} O4 17 0.0 1
1 {} {0.18266145627 0.173422247267 0.1558626915} H3 18 0.0 1
14 {} {0.84867134189 0.307727163576 0.564522707777} Si12 19 0.0 1
14 {} {0.849203234714 0.383741654653 0.938986917654} Si13 20 0.0 1
14 {} {0.0985386620143 0.308291888604 0.693861580972} Si14 21 0.0 1
14 {} {0.0996222266178 0.386528894143 0.812439354816} Si15 22 0.0 1
14 {} {0.850916295764 0.536925734442 0.949733374367} Si16 23 0.0 1
14 {} {0.0991085793601 0.538928046032 0.825098800323} Si17 24 0.0 1
14 {} {0.850435213622 0.464075504837 0.561777231556} Si18 25 0.0 1
14 {} {0.844854777112 0.228560840722 0.942711607295} Si19 26 0.0 1
14 {} {0.099682828605 0.464940357809 0.69197935892} Si20 27 0.0 1
14 {} {0.0949002002138 0.229508529557 0.814942575207} Si21 28 0.0 1
8 {} {0.361816468587 0.589013399789 0.0463280801981} O5 29 0.0 1
1 {} {0.261994972012 0.593570513044 0.106502267392} H4 30 0.0 1
8 {} {0.119675268713 0.598115602432 0.758367252979} O6 31 0.0 1
1 {} {0.0439594681395 0.62735992355 0.722444883707} H5 32 0.0 1
8 {} {0.333790541233 0.177035554775 0.0410778297515} O7 33 0.0 1
1 {} {0.932829463077 0.173546204534 0.101285101005} H6 34 0.0 1
8 {} {0.0840003428364 0.178752954722 0.714550562653} O8 35 0.0 1
1 {} {0.183374507167 0.175161580697 0.65457710147} H7 36 0.0 1
14 {} {0.348354133788 0.30718134456 0.0630460729998} Si22 37 0.0 1
14 {} {0.349223251171 0.384725725985 0.443988302918} Si23 38 0.0 1
14 {} {0.598453609653 0.307235127387 0.192783916577} Si24 39 0.0 1
14 {} {0.599341715569 0.383390114541 0.317720629711} Si25 40 0.0 1
14 {} {0.352961606529 0.538769693738 0.433179606444} Si26 41 0.0 1
14 {} {0.605839551333 0.539157314191 0.309933435442} Si27 42 0.0 1
14 {} {0.350945780113 0.458285327695 0.0669175265384} Si28 43 0.0 1
14 {} {0.344795075061 0.229092944599 0.44203412948} Si29 44 0.0 1
14 {} {0.600524523249 0.459460517666 0.195740786945} Si30 45 0.0 1
14 {} {0.594845500857 0.228735866472 0.313913034593} Si31 46 0.0 1
8 {} {0.854001304078 0.594211606516 0.526692135336} O9 47 0.0 1
1 {} {0.945652868683 0.621312102223 0.52541448964} H8 48 0.0 1
8 {} {0.615406853345 0.589770960082 0.209400368101} O10 49 0.0 1
1 {} {0.513502993649 0.593974477787 0.150716088225} H9 50 0.0 1
8 {} {0.83378032843 0.178157379395 0.541405467579} O11 51 0.0 1
1 {} {0.432943419504 0.174490912398 0.601349486995} H10 52 0.0 1
8 {} {0.58399271812 0.177118871253 0.215891584074} O12 53 0.0 1
1 {} {0.682904584218 0.173568736515 0.155653871357} H11 54 0.0 1
14 {} {0.348280205015 0.307452777975 0.564469832055} Si32 55 0.0 1
14 {} {0.349686368551 0.38377424266 0.939341300151} Si33 56 0.0 1
14 {} {0.598442980951 0.307935124417 0.693397678511} Si34 57 0.0 1
14 {} {0.599400288273 0.385861340215 0.812270694132} Si35 58 0.0 1
14 {} {0.35003166551 0.536691052944 0.951307989201} Si36 59 0.0 1
14 {} {0.598492271281 0.539900394099 0.822475742434} Si37 60 0.0 1
14 {} {0.350072517221 0.463139196563 0.56246325075} Si38 61 0.0 1
14 {} {0.34483025814 0.228557444676 0.942816201912} Si39 62 0.0 1
14 {} {0.600328107123 0.464163559711 0.691793415145} Si40 63 0.0 1
14 {} {0.594790150415 0.229321758609 0.814907987265} Si41 64 0.0 1
8 {} {0.862043888292 0.589551524744 0.044093802305} O13 65 0.0 1
1 {} {0.762620013309 0.593567873715 0.105015845248} H12 66 0.0 1
8 {} {0.592789551302 0.595352607091 0.742513422221} O14 67 0.0 1
14 {} {0.601771281918 0.659975911071 0.74183263409} Si42 68 0.0 1
8 {} {0.833944854309 0.177051913637 0.0410069039207} O15 69 0.0 1
1 {} {0.432803682374 0.173512870891 0.101222180783} H13 70 0.0 1
8 {} {0.583820274703 0.178483508917 0.714750292619} O16 71 0.0 1
1 {} {0.683130227591 0.175055350626 0.654651130152} H14 72 0.0 1
7 {} {0.464320744034 0.686299057841 0.635230220884} N 73 0.0 1
1 {} {0.449760248141 0.737978517433 0.643726952142} H16 74 0.0 1
9 {} {0.801557488997 0.675410785743 0.721236189169} F4 75 0.0 1
9 {} {0.350589017704 0.681051036019 0.385880905616} F5 76 0.0 1
9 {} {0.553099722924 0.680673135258 0.8759848029} F3 77 0.0 1
9 {} {0.141322681672 0.667461479937 0.557095971966} F1 78 0.0 1
9 {} {0.428095450259 0.789679648246 0.665781859599} F2 79 0.0 1
9 {} {0.567678530256 0.744808850079 0.521494095507} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end