mirror of
https://github.com/triqs/dft_tools
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26 lines
1.4 KiB
Plaintext
26 lines
1.4 KiB
Plaintext
SrVO3
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P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
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MODE OF CALC=RELA unit=bohr
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7.261300 7.261300 7.261300 90.000000 90.000000 90.000000
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ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT= 2
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Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
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MULT= 1 ISPLIT= 2
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V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
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MULT= 3 ISPLIT=-2
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-3: X=0.50000000 Y=0.00000000 Z=0.50000000
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-3: X=0.50000000 Y=0.50000000 Z=0.00000000
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O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
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LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
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0.0000000 1.0000000 0.0000000
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-1.0000000 0.0000000 0.0000000
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0 NUMBER OF SYMMETRY OPERATIONS
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