mirror of
https://github.com/triqs/dft_tools
synced 2024-08-17 01:31:44 +02:00
39 lines
1.5 KiB
Plaintext
39 lines
1.5 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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7.888832000 7.888832000 0.000000000
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7.888832000 -7.888832000 0.000000000
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7.888832000 0.000000000 7.888832000
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atoms
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4 : nspecies
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'O.in' : spfname
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6 : natoms; atpos, bfcmt below
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-0.23551000 -0.23551000 0.47102000 0.00000000 0.00000000 0.00000000
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0.23551000 0.23551000 -0.47102000 0.00000000 0.00000000 0.00000000
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0.23551000 0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.23551000 -0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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0.23551000 -0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.23551000 0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
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'Ba.in' : spfname
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2 : natoms; atpos, bfcmt below
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0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
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-0.25000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
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'Ir.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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'Y.in' : spfname
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1 : natoms; atpos, bfcmt below
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0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
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