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* This feff8 file was generated by Demeter 0.9.20
* Demeter written by and copyright (c) Bruce Ravel, 2006-2014
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* title = Uraninite
* title = Wyckoff, R. W. G.
* title = Second edition. Interscience Publishers, New York, New York
* title = Fluorite structure
* space = F m -3 m
* a = 5.46820 b = 5.46820 c = 5.46820
* alpha = 90.00000 beta = 90.00000 gamma = 90.00000
* rmax = 8.00000 core = U
* shift = 0 0 0
* atoms
* # el. x y z tag
* U 0.00000 0.00000 0.00000 U
* O 0.25000 0.25000 0.25000 O
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* total mu*x=1: 9.729 microns, unit edge step: 17.478 microns
* specific gravity: 10.971
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* normalization correction: 0.00030 ang^2
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
TITLE Uraninite
TITLE Wyckoff, R. W. G.
TITLE Second edition. Interscience Publishers, New York, New York
TITLE Fluorite structure
* U L3 edge energy = 17166 eV
EDGE L3
S02 {{s02}}
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 3
* ixc [ Vr Vi ] *** ixc=0 means to use Hedin-Lundqvist
EXCHANGE 0
*** Radius for self-consistent pots (2 shells is a good choice)
* r_scf [ l_scf n_scf ca ] *** l_scf = 0 for a solid, 1 for a molecule
{{doscf}}SCF {{scf}}
* kmax [ delta_k delta_e ] *** Upper limit of XANES calculation.
* XANES 4.0
* r_fms l_fms *** Radius for Full Mult. Scatt. l_fms = 0 for a solid, 1 for a molecule
* FMS 12.33426 0
* emin emax eimag *** Energy grid over which to calculate DOS functions
* LDOS -30 20 0.1
*** for EXAFS: RPATH 5.0 and uncomment the EXAFS card
RPATH {{rpath}}
EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 92 U 3 3 0.001
1 92 U 3 3 1
2 8 O 1 1 2
ATOMS * this list contains 143 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 U 0.00000
1.36705 1.36705 1.36705 2 O.1 2.36780
-1.36705 1.36705 1.36705 2 O.1 2.36780
1.36705 -1.36705 1.36705 2 O.1 2.36780
-1.36705 -1.36705 1.36705 2 O.1 2.36780
1.36705 1.36705 -1.36705 2 O.1 2.36780
-1.36705 1.36705 -1.36705 2 O.1 2.36780
1.36705 -1.36705 -1.36705 2 O.1 2.36780
-1.36705 -1.36705 -1.36705 2 O.1 2.36780
2.73410 2.73410 0.00000 1 U.1 3.86660
-2.73410 2.73410 0.00000 1 U.1 3.86660
2.73410 -2.73410 0.00000 1 U.1 3.86660
-2.73410 -2.73410 0.00000 1 U.1 3.86660
2.73410 0.00000 2.73410 1 U.1 3.86660
-2.73410 0.00000 2.73410 1 U.1 3.86660
0.00000 2.73410 2.73410 1 U.1 3.86660
0.00000 -2.73410 2.73410 1 U.1 3.86660
2.73410 0.00000 -2.73410 1 U.1 3.86660
-2.73410 0.00000 -2.73410 1 U.1 3.86660
0.00000 2.73410 -2.73410 1 U.1 3.86660
0.00000 -2.73410 -2.73410 1 U.1 3.86660
4.10115 1.36705 1.36705 2 O.2 4.53399
-4.10115 1.36705 1.36705 2 O.2 4.53399
1.36705 4.10115 1.36705 2 O.2 4.53399
-1.36705 4.10115 1.36705 2 O.2 4.53399
4.10115 -1.36705 1.36705 2 O.2 4.53399
-4.10115 -1.36705 1.36705 2 O.2 4.53399
1.36705 -4.10115 1.36705 2 O.2 4.53399
-1.36705 -4.10115 1.36705 2 O.2 4.53399
1.36705 1.36705 4.10115 2 O.2 4.53399
-1.36705 1.36705 4.10115 2 O.2 4.53399
1.36705 -1.36705 4.10115 2 O.2 4.53399
-1.36705 -1.36705 4.10115 2 O.2 4.53399
4.10115 1.36705 -1.36705 2 O.2 4.53399
-4.10115 1.36705 -1.36705 2 O.2 4.53399
1.36705 4.10115 -1.36705 2 O.2 4.53399
-1.36705 4.10115 -1.36705 2 O.2 4.53399
4.10115 -1.36705 -1.36705 2 O.2 4.53399
-4.10115 -1.36705 -1.36705 2 O.2 4.53399
1.36705 -4.10115 -1.36705 2 O.2 4.53399
-1.36705 -4.10115 -1.36705 2 O.2 4.53399
1.36705 1.36705 -4.10115 2 O.2 4.53399
-1.36705 1.36705 -4.10115 2 O.2 4.53399
1.36705 -1.36705 -4.10115 2 O.2 4.53399
-1.36705 -1.36705 -4.10115 2 O.2 4.53399
5.46820 0.00000 0.00000 1 U.2 5.46820
-5.46820 0.00000 0.00000 1 U.2 5.46820
0.00000 5.46820 0.00000 1 U.2 5.46820
0.00000 -5.46820 0.00000 1 U.2 5.46820
0.00000 0.00000 5.46820 1 U.2 5.46820
0.00000 0.00000 -5.46820 1 U.2 5.46820
4.10115 4.10115 1.36705 2 O.3 5.95883
-4.10115 4.10115 1.36705 2 O.3 5.95883
4.10115 -4.10115 1.36705 2 O.3 5.95883
-4.10115 -4.10115 1.36705 2 O.3 5.95883
4.10115 1.36705 4.10115 2 O.3 5.95883
-4.10115 1.36705 4.10115 2 O.3 5.95883
1.36705 4.10115 4.10115 2 O.3 5.95883
-1.36705 4.10115 4.10115 2 O.3 5.95883
4.10115 -1.36705 4.10115 2 O.3 5.95883
-4.10115 -1.36705 4.10115 2 O.3 5.95883
1.36705 -4.10115 4.10115 2 O.3 5.95883
-1.36705 -4.10115 4.10115 2 O.3 5.95883
4.10115 4.10115 -1.36705 2 O.3 5.95883
-4.10115 4.10115 -1.36705 2 O.3 5.95883
4.10115 -4.10115 -1.36705 2 O.3 5.95883
-4.10115 -4.10115 -1.36705 2 O.3 5.95883
4.10115 1.36705 -4.10115 2 O.3 5.95883
-4.10115 1.36705 -4.10115 2 O.3 5.95883
1.36705 4.10115 -4.10115 2 O.3 5.95883
-1.36705 4.10115 -4.10115 2 O.3 5.95883
4.10115 -1.36705 -4.10115 2 O.3 5.95883
-4.10115 -1.36705 -4.10115 2 O.3 5.95883
1.36705 -4.10115 -4.10115 2 O.3 5.95883
-1.36705 -4.10115 -4.10115 2 O.3 5.95883
5.46820 2.73410 2.73410 1 U.3 6.69715
-5.46820 2.73410 2.73410 1 U.3 6.69715
2.73410 5.46820 2.73410 1 U.3 6.69715
-2.73410 5.46820 2.73410 1 U.3 6.69715
5.46820 -2.73410 2.73410 1 U.3 6.69715
-5.46820 -2.73410 2.73410 1 U.3 6.69715
2.73410 -5.46820 2.73410 1 U.3 6.69715
-2.73410 -5.46820 2.73410 1 U.3 6.69715
2.73410 2.73410 5.46820 1 U.3 6.69715
-2.73410 2.73410 5.46820 1 U.3 6.69715
2.73410 -2.73410 5.46820 1 U.3 6.69715
-2.73410 -2.73410 5.46820 1 U.3 6.69715
5.46820 2.73410 -2.73410 1 U.3 6.69715
-5.46820 2.73410 -2.73410 1 U.3 6.69715
2.73410 5.46820 -2.73410 1 U.3 6.69715
-2.73410 5.46820 -2.73410 1 U.3 6.69715
5.46820 -2.73410 -2.73410 1 U.3 6.69715
-5.46820 -2.73410 -2.73410 1 U.3 6.69715
2.73410 -5.46820 -2.73410 1 U.3 6.69715
-2.73410 -5.46820 -2.73410 1 U.3 6.69715
2.73410 2.73410 -5.46820 1 U.3 6.69715
-2.73410 2.73410 -5.46820 1 U.3 6.69715
2.73410 -2.73410 -5.46820 1 U.3 6.69715
-2.73410 -2.73410 -5.46820 1 U.3 6.69715
6.83525 1.36705 1.36705 2 O.4 7.10340
-6.83525 1.36705 1.36705 2 O.4 7.10340
1.36705 6.83525 1.36705 2 O.4 7.10340
-1.36705 6.83525 1.36705 2 O.4 7.10340
6.83525 -1.36705 1.36705 2 O.4 7.10340
-6.83525 -1.36705 1.36705 2 O.4 7.10340
1.36705 -6.83525 1.36705 2 O.4 7.10340
-1.36705 -6.83525 1.36705 2 O.4 7.10340
4.10115 4.10115 4.10115 2 O.4 7.10340
-4.10115 4.10115 4.10115 2 O.4 7.10340
4.10115 -4.10115 4.10115 2 O.4 7.10340
-4.10115 -4.10115 4.10115 2 O.4 7.10340
1.36705 1.36705 6.83525 2 O.4 7.10340
-1.36705 1.36705 6.83525 2 O.4 7.10340
1.36705 -1.36705 6.83525 2 O.4 7.10340
-1.36705 -1.36705 6.83525 2 O.4 7.10340
6.83525 1.36705 -1.36705 2 O.4 7.10340
-6.83525 1.36705 -1.36705 2 O.4 7.10340
1.36705 6.83525 -1.36705 2 O.4 7.10340
-1.36705 6.83525 -1.36705 2 O.4 7.10340
6.83525 -1.36705 -1.36705 2 O.4 7.10340
-6.83525 -1.36705 -1.36705 2 O.4 7.10340
1.36705 -6.83525 -1.36705 2 O.4 7.10340
-1.36705 -6.83525 -1.36705 2 O.4 7.10340
4.10115 4.10115 -4.10115 2 O.4 7.10340
-4.10115 4.10115 -4.10115 2 O.4 7.10340
4.10115 -4.10115 -4.10115 2 O.4 7.10340
-4.10115 -4.10115 -4.10115 2 O.4 7.10340
1.36705 1.36705 -6.83525 2 O.4 7.10340
-1.36705 1.36705 -6.83525 2 O.4 7.10340
1.36705 -1.36705 -6.83525 2 O.4 7.10340
-1.36705 -1.36705 -6.83525 2 O.4 7.10340
5.46820 5.46820 0.00000 1 U.4 7.73320
-5.46820 5.46820 0.00000 1 U.4 7.73320
5.46820 -5.46820 0.00000 1 U.4 7.73320
-5.46820 -5.46820 0.00000 1 U.4 7.73320
5.46820 0.00000 5.46820 1 U.4 7.73320
-5.46820 0.00000 5.46820 1 U.4 7.73320
0.00000 5.46820 5.46820 1 U.4 7.73320
0.00000 -5.46820 5.46820 1 U.4 7.73320
5.46820 0.00000 -5.46820 1 U.4 7.73320
-5.46820 0.00000 -5.46820 1 U.4 7.73320
0.00000 5.46820 -5.46820 1 U.4 7.73320
0.00000 -5.46820 -5.46820 1 U.4 7.73320
END
|
