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dft_tools/test/python/elk/occ_test/GEOMETRY.OUT

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2023-04-15 00:43:23 +02:00
scale
1.0
scale1
1.0
scale2
1.0
scale3
1.0
avec
7.260500000 0.000000000 0.000000000
0.000000000 7.260500000 0.000000000
0.000000000 0.000000000 7.260500000
atoms
3 : nspecies
'Sr.in' : spfname
1 : natoms; atpos, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'V.in' : spfname
1 : natoms; atpos, bfcmt below
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
3 : natoms; atpos, bfcmt below
0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000