P LATTICE,NONEQUIV.ATOMS 9 100 P4bm MODE OF CALC=RELA unit=bohr 23.534649 23.534649 7.515441 90.000000 90.000000 90.000000 ATOM -1: X=0.17231000 Y=0.67231000 Z=0.19980000 MULT= 4 ISPLIT= 8 -1: X=0.32769000 Y=0.17231000 Z=0.19980000 -1: X=0.82769000 Y=0.32769000 Z=0.19980000 -1: X=0.67231000 Y=0.82769000 Z=0.19980000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07358000 Y=0.20926000 Z=0.68480000 MULT= 8 ISPLIT= 8 -2: X=0.79074000 Y=0.07358000 Z=0.68480000 -2: X=0.42642000 Y=0.70926000 Z=0.68480000 -2: X=0.92642000 Y=0.79074000 Z=0.68480000 -2: X=0.29074000 Y=0.42642000 Z=0.68480000 -2: X=0.20926000 Y=0.92642000 Z=0.68480000 -2: X=0.57358000 Y=0.29074000 Z=0.68480000 -2: X=0.70926000 Y=0.57358000 Z=0.68480000 Nb NPT= 781 R0=.000010000 RMT= 1.89 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.68430000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.68430000 Nb NPT= 781 R0=.000010000 RMT= 1.89 Z: 41.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.20300000 MULT= 2 ISPLIT=-2 -4: X=0.50000000 Y=0.50000000 Z=0.20300000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.34350000 Y=0.00700000 Z=0.73800000 MULT= 8 ISPLIT= 8 -5: X=0.99300000 Y=0.34350000 Z=0.73800000 -5: X=0.15650000 Y=0.50700000 Z=0.73800000 -5: X=0.65650000 Y=0.99300000 Z=0.73800000 -5: X=0.49300000 Y=0.15650000 Z=0.73800000 -5: X=0.00700000 Y=0.65650000 Z=0.73800000 -5: X=0.84350000 Y=0.49300000 Z=0.73800000 -5: X=0.50700000 Y=0.84350000 Z=0.73800000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.71630000 Y=0.21630000 Z=0.71400000 MULT= 4 ISPLIT= 8 -6: X=0.78370000 Y=0.71630000 Z=0.71400000 -6: X=0.28370000 Y=0.78370000 Z=0.71400000 -6: X=0.21630000 Y=0.28370000 Z=0.71400000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14120000 Y=0.06990000 Z=0.74100000 MULT= 8 ISPLIT= 8 -7: X=0.93010000 Y=0.14120000 Z=0.74100000 -7: X=0.35880000 Y=0.56990000 Z=0.74100000 -7: X=0.85880000 Y=0.93010000 Z=0.74100000 -7: X=0.43010000 Y=0.35880000 Z=0.74100000 -7: X=0.06990000 Y=0.85880000 Z=0.74100000 -7: X=0.64120000 Y=0.43010000 Z=0.74100000 -7: X=0.56990000 Y=0.64120000 Z=0.74100000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.07750000 Y=0.20700000 Z=0.20250000 MULT= 8 ISPLIT= 8 -8: X=0.79300000 Y=0.07750000 Z=0.20250000 -8: X=0.42250000 Y=0.70700000 Z=0.20250000 -8: X=0.92250000 Y=0.79300000 Z=0.20250000 -8: X=0.29300000 Y=0.42250000 Z=0.20250000 -8: X=0.20700000 Y=0.92250000 Z=0.20250000 -8: X=0.57750000 Y=0.29300000 Z=0.20250000 -8: X=0.70700000 Y=0.57750000 Z=0.20250000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50000000 Y=0.00000000 Z=0.19300000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.50000000 Z=0.19300000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000