B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 22.814664 22.814664 31.802201 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25320000 Z=0.31190000 MULT= 8 ISPLIT=15 -1: X=0.00000000 Y=0.74680000 Z=0.68810000 -1: X=0.74680000 Y=0.00000000 Z=0.31190000 -1: X=0.25320000 Y=0.00000000 Z=0.68810000 -1: X=0.00000000 Y=0.74680000 Z=0.31190000 -1: X=0.00000000 Y=0.25320000 Z=0.68810000 -1: X=0.25320000 Y=0.00000000 Z=0.31190000 -1: X=0.74680000 Y=0.00000000 Z=0.68810000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.16190000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.83810000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.34450000 Z=0.09640000 MULT= 8 ISPLIT=15 -3: X=0.00000000 Y=0.65550000 Z=0.90360000 -3: X=0.65550000 Y=0.00000000 Z=0.09640000 -3: X=0.34450000 Y=0.00000000 Z=0.90360000 -3: X=0.00000000 Y=0.65550000 Z=0.09640000 -3: X=0.00000000 Y=0.34450000 Z=0.90360000 -3: X=0.34450000 Y=0.00000000 Z=0.09640000 -3: X=0.65550000 Y=0.00000000 Z=0.90360000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33000000 Y=0.33000000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.67000000 Y=0.67000000 Z=0.00000000 -4: X=0.67000000 Y=0.33000000 Z=0.00000000 -4: X=0.33000000 Y=0.67000000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12650000 Y=0.12650000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.87350000 Y=0.87350000 Z=0.00000000 -5: X=0.87350000 Y=0.12650000 Z=0.00000000 -5: X=0.12650000 Y=0.87350000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.20930000 Y=0.20930000 Z=0.17060000 MULT= 8 ISPLIT=15 -6: X=0.79070000 Y=0.79070000 Z=0.82940000 -6: X=0.79070000 Y=0.20930000 Z=0.17060000 -6: X=0.20930000 Y=0.79070000 Z=0.82940000 -6: X=0.79070000 Y=0.79070000 Z=0.17060000 -6: X=0.20930000 Y=0.20930000 Z=0.82940000 -6: X=0.20930000 Y=0.79070000 Z=0.17060000 -6: X=0.79070000 Y=0.20930000 Z=0.82940000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.38250000 MULT= 2 ISPLIT=15 -7: X=0.00000000 Y=0.00000000 Z=0.61750000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=15 -8: X=0.00000000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.15530000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT=15 -9: X=0.84470000 Y=0.50000000 Z=0.00000000 -9: X=0.50000000 Y=0.15530000 Z=0.00000000 -9: X=0.50000000 Y=0.84470000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000