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feff.inp
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feff.inp
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* This FEFF.inp file generated by pymatgen
TITLE comment: From cif file
TITLE Source: CoO19128.cif
TITLE Structure Summary: Co2 O2
TITLE Reduced formula: CoO
TITLE space group: (Cmc2_1), space number: (36)
TITLE abc: 3.297078 3.297078 5.254213
TITLE angles: 90.000000 90.000000 120.000000
TITLE sites: 4
* 1 Co 0.666666 0.333332 0.496324
* 2 Co 0.333333 0.666667 0.996324
* 3 O 0.666666 0.333332 0.878676
* 4 O 0.333333 0.666667 0.378675
CONTROL 1 1 1 1 1 1
COREHOLE FSR
EDGE K
EXCHANGE 0 0.0 0.0 2
FMS 8.5 0
LDOS -30. 15. .1
MPSE 2
OPCONS
PRINT 1 0 0 0 0 0
S02 0.0
SCF 6.0 0 30 .2 1
XANES 3.7 .04 .1
POTENTIALS
*ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph
****************************************************************
0 8 O -1 -1 0.0001 0
1 27 Co -1 -1 2.0 0
2 8 O -1 -1 2.0 0
ATOMS
* x y z ipot Atom Distance Number
******************************************************************-
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END