P LATTICE,NONEQUIV.ATOMS 16 6 Pm MODE OF CALC=RELA unit=bohr 23.810549 21.353905 9.335247 90.000000 90.000000 93.430000 ATOM -1: X=0.82425000 Y=0.32383000 Z=0.50000000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.68520000 Y=0.76156000 Z=0.50000000 MULT= 1 ISPLIT= 8 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20172000 Y=0.28074000 Z=0.50000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05505000 Y=0.65314000 Z=0.50000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37390000 Y=0.57031000 Z=0.00000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.49918000 Y=0.21430000 Z=0.00000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32527000 Y=0.91026000 Z=0.50000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.92674000 Y=0.60978000 Z=0.00000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25346000 Y=0.53111000 Z=0.50000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.39985000 Y=0.15728000 Z=0.50000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.09361000 Y=0.90420000 Z=0.50000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.08808000 Y=0.24010000 Z=0.00000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.57665000 Y=0.45269000 Z=0.00000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.77208000 Y=0.03747000 Z=0.00000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.41984000 Y=0.82133000 Z=0.00000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000