mirror of
https://github.com/triqs/dft_tools
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73 lines
2.6 KiB
Plaintext
73 lines
2.6 KiB
Plaintext
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Sr2MgOsO6 s-o calc. M|| 0.00 0.00 1.00
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B 5 87
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RELA
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10.507954 10.507954 14.968880 90.000000 90.000000 90.000000
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ATOM -1: X=0.00000000 Y=0.50000000 Z=0.75000000
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MULT= 2 ISPLIT=-2
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-1: X=0.50000000 Y=0.00000000 Z=0.75000000
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Sr 2+ NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
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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=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT=-2
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Os 6+ NPT= 781 R0=.000005000 RMT= 1.94 Z: 76.00000
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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=0.00000000 Z=0.50000000
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MULT= 1 ISPLIT=-2
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Mg 2+ NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000
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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=0.74270000 Y=0.21790000 Z=0.00000000
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MULT= 4 ISPLIT= 8
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-4: X=0.25730000 Y=0.78210000 Z=0.00000000
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-4: X=0.21790000 Y=0.25730000 Z=0.00000000
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-4: X=0.78210000 Y=0.74270000 Z=0.00000000
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O 2- NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000
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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=0.00000000 Y=0.00000000 Z=0.75390000
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MULT= 2 ISPLIT=-2
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-5: X=0.00000000 Y=0.00000000 Z=0.24610000
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O 2- NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000
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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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8 NUMBER OF SYMMETRY OPERATIONS
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0-1 0.00000000
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1
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0-1 0.00000000
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2
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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3
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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4
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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5
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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6
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0 1 0.00000000
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7
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0 1 0.00000000
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8
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