P LATTICE,NONEQUIV.ATOMS 24 75 P4 MODE OF CALC=RELA unit=bohr 17.379811 17.379811 38.748834 90.000000 90.000000 90.000000 ATOM -1: X=0.09750000 Y=0.22220000 Z=0.00160000 MULT= 4 ISPLIT= 8 -1: X=0.77780000 Y=0.09750000 Z=0.00160000 -1: X=0.90250000 Y=0.77780000 Z=0.00160000 -1: X=0.22220000 Y=0.90250000 Z=0.00160000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24330000 Y=0.09060000 Z=0.83170000 MULT= 4 ISPLIT= 8 -2: X=0.90940000 Y=0.24330000 Z=0.83170000 -2: X=0.75670000 Y=0.90940000 Z=0.83170000 -2: X=0.09060000 Y=0.75670000 Z=0.83170000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08550000 Y=0.24710000 Z=0.67070000 MULT= 4 ISPLIT= 8 -3: X=0.75290000 Y=0.08550000 Z=0.67070000 -3: X=0.91450000 Y=0.75290000 Z=0.67070000 -3: X=0.24710000 Y=0.91450000 Z=0.67070000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21940000 Y=0.09790000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.90210000 Y=0.21940000 Z=0.50000000 -4: X=0.78060000 Y=0.90210000 Z=0.50000000 -4: X=0.09790000 Y=0.78060000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09130000 Y=0.24330000 Z=0.33200000 MULT= 4 ISPLIT= 8 -5: X=0.75670000 Y=0.09130000 Z=0.33200000 -5: X=0.90870000 Y=0.75670000 Z=0.33200000 -5: X=0.24330000 Y=0.90870000 Z=0.33200000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24500000 Y=0.08640000 Z=0.16700000 MULT= 4 ISPLIT= 8 -6: X=0.91360000 Y=0.24500000 Z=0.16700000 -6: X=0.75500000 Y=0.91360000 Z=0.16700000 -6: X=0.08640000 Y=0.75500000 Z=0.16700000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.41510000 Y=0.25580000 Z=0.00160000 MULT= 4 ISPLIT= 8 -7: X=0.74420000 Y=0.41510000 Z=0.00160000 -7: X=0.58490000 Y=0.74420000 Z=0.00160000 -7: X=0.25580000 Y=0.58490000 Z=0.00160000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.26540000 Y=0.40560000 Z=0.83730000 MULT= 4 ISPLIT= 8 -8: X=0.59440000 Y=0.26540000 Z=0.83730000 -8: X=0.73460000 Y=0.59440000 Z=0.83730000 -8: X=0.40560000 Y=0.73460000 Z=0.83730000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.40360000 Y=0.28010000 Z=0.66930000 MULT= 4 ISPLIT= 8 -9: X=0.71990000 Y=0.40360000 Z=0.66930000 -9: X=0.59640000 Y=0.71990000 Z=0.66930000 -9: X=0.28010000 Y=0.59640000 Z=0.66930000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25360000 Y=0.41600000 Z=0.50010000 MULT= 4 ISPLIT= 8 -10: X=0.58400000 Y=0.25360000 Z=0.50010000 -10: X=0.74640000 Y=0.58400000 Z=0.50010000 -10: X=0.41600000 Y=0.74640000 Z=0.50010000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.40600000 Y=0.26610000 Z=0.33770000 MULT= 4 ISPLIT= 8 -11: X=0.73390000 Y=0.40600000 Z=0.33770000 -11: X=0.59400000 Y=0.73390000 Z=0.33770000 -11: X=0.26610000 Y=0.59400000 Z=0.33770000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.27600000 Y=0.40450000 Z=0.16740000 MULT= 4 ISPLIT= 8 -12: X=0.59550000 Y=0.27600000 Z=0.16740000 -12: X=0.72400000 Y=0.59550000 Z=0.16740000 -12: X=0.40450000 Y=0.72400000 Z=0.16740000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.00000000 Z=0.90310000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -14: X=0.00000000 Y=0.00000000 Z=0.74830000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -15: X=0.00000000 Y=0.00000000 Z=0.59860000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -16: X=0.00000000 Y=0.00000000 Z=0.40710000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -17: X=0.00000000 Y=0.00000000 Z=0.24880000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -18: X=0.00000000 Y=0.00000000 Z=0.09330000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -19: X=0.50000000 Y=0.50000000 Z=0.92260000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -20: X=0.50000000 Y=0.50000000 Z=0.76240000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -21: X=0.50000000 Y=0.50000000 Z=0.57140000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -22: X=0.50000000 Y=0.50000000 Z=0.42220000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -23: X=0.50000000 Y=0.50000000 Z=0.26500000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -24: X=0.50000000 Y=0.50000000 Z=0.07500000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000