mirror of
https://github.com/triqs/dft_tools
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97 lines
2.7 KiB
Plaintext
97 lines
2.7 KiB
Plaintext
![]() |
Sr2RuO4 s-o calc. M|| 0.00 0.00 1.00
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B 4 39_I
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RELA
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7.300012 7.300012 24.044875 90.000000 90.000000 90.000000
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ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35240000
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MULT= 2 ISPLIT=-2
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-1: X=0.00000000 Y=0.00000000 Z=0.64760000
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Sr2+ NPT= 781 R0=.000010000 RMT= 2.26000 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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Ru4+ NPT= 781 R0=.000010000 RMT= 1.95000 Z: 44.00000
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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=0.50000000 Y=0.00000000 Z=0.00000000
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MULT= 2 ISPLIT= 8
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-3: X=0.00000000 Y=0.50000000 Z=0.00000000
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O 2- NPT= 781 R0=.000100000 RMT= 1.68000 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 -4: X=0.00000000 Y=0.00000000 Z=0.16350000
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MULT= 2 ISPLIT=-2
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-4: X=0.00000000 Y=0.00000000 Z=0.83650000
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O 2- NPT= 781 R0=.000100000 RMT= 1.68000 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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16 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 A 2 so. oper. type orig. index
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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 A 3
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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 A 6
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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 A 8
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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 A 9
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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 A 11
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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 A 14
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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 A 15
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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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9 B 1
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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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10 B 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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11 B 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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12 B 7
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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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13 B 10
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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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14 B 12
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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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15 B 13
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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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16 B 16
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