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c202286341
* elk-transport * minor updates * specify explicitly fortran compiler and python exe in CMAKE Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
32 lines
1.0 KiB
Plaintext
32 lines
1.0 KiB
Plaintext
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scale
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1.0
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scale1
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1.0
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scale2
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1.0
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scale3
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1.0
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avec
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7.260500000 0.000000000 0.000000000
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0.000000000 7.260500000 0.000000000
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0.000000000 0.000000000 7.260500000
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atoms
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3 : nspecies
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'Sr.in' : spfname
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1 : natoms; atpos, bfcmt below
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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'V.in' : spfname
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1 : natoms; atpos, bfcmt below
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0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
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'O.in' : spfname
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3 : natoms; atpos, bfcmt below
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0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
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0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
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