mirror of https://github.com/phonopy/phonopy.git
54 lines
2.5 KiB
Plaintext
54 lines
2.5 KiB
Plaintext
Title
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P LATTICE,NONEQUIV.ATOMS: 8
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MODE OF CALC=RELA
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10.753111 10.753111 10.753111 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= 8
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Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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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=0.00000000 Y=0.50000000 Z=0.50000000
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MULT= 1 ISPLIT= 8
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Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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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=0.50000000 Y=0.00000000 Z=0.50000000
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MULT= 1 ISPLIT= 8
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Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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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 -4: X=0.50000000 Y=0.50000000 Z=0.00000000
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MULT= 1 ISPLIT= 8
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Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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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 -5: X=0.50000000 Y=0.50000000 Z=0.50000000
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MULT= 1 ISPLIT= 8
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Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
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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 -6: X=0.50000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT= 8
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Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
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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 -7: X=0.00000000 Y=0.50000000 Z=0.00000000
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MULT= 1 ISPLIT= 8
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Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
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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 -8: X=0.00000000 Y=0.00000000 Z=0.50000000
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MULT= 1 ISPLIT= 8
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Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
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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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0 NUMBER OF SYMMETRY OPERATIONS
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