P LATTICE,NONEQUIV.ATOMS 10 127 P4/mbm MODE OF CALC=RELA unit=bohr 23.757637 23.757637 7.578180 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.91 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 -2: X=0.07460000 Y=0.20790000 Z=0.50000000 MULT= 8 ISPLIT= 8 -2: X=0.92540000 Y=0.79210000 Z=0.50000000 -2: X=0.79210000 Y=0.07460000 Z=0.50000000 -2: X=0.20790000 Y=0.92540000 Z=0.50000000 -2: X=0.42540000 Y=0.70790000 Z=0.50000000 -2: X=0.57460000 Y=0.29210000 Z=0.50000000 -2: X=0.29210000 Y=0.42540000 Z=0.50000000 -2: X=0.70790000 Y=0.57460000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.91 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17250000 Y=0.67250000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.82750000 Y=0.32750000 Z=0.00000000 -4: X=0.32750000 Y=0.17250000 Z=0.00000000 -4: X=0.67250000 Y=0.82750000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.62160000 Y=0.12160000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.37840000 Y=0.87840000 Z=0.00000000 -5: X=0.87840000 Y=0.62160000 Z=0.00000000 -5: X=0.12160000 Y=0.37840000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.81 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00140000 Y=0.34550000 Z=0.50000000 MULT= 8 ISPLIT= 8 -6: X=0.99860000 Y=0.65450000 Z=0.50000000 -6: X=0.65450000 Y=0.00140000 Z=0.50000000 -6: X=0.34550000 Y=0.99860000 Z=0.50000000 -6: X=0.49860000 Y=0.84550000 Z=0.50000000 -6: X=0.50140000 Y=0.15450000 Z=0.50000000 -6: X=0.15450000 Y=0.49860000 Z=0.50000000 -6: X=0.84550000 Y=0.50140000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -7: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.70990000 Y=0.20990000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.29010000 Y=0.79010000 Z=0.50000000 -8: X=0.79010000 Y=0.70990000 Z=0.50000000 -8: X=0.20990000 Y=0.29010000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -9: X=0.14100000 Y=0.06900000 Z=0.50000000 MULT= 8 ISPLIT= 8 -9: X=0.85900000 Y=0.93100000 Z=0.50000000 -9: X=0.93100000 Y=0.14100000 Z=0.50000000 -9: X=0.06900000 Y=0.85900000 Z=0.50000000 -9: X=0.35900000 Y=0.56900000 Z=0.50000000 -9: X=0.64100000 Y=0.43100000 Z=0.50000000 -9: X=0.43100000 Y=0.35900000 Z=0.50000000 -9: X=0.56900000 Y=0.64100000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -10: X=0.07810000 Y=0.21370000 Z=0.00000000 MULT= 8 ISPLIT= 8 -10: X=0.92190000 Y=0.78630000 Z=0.00000000 -10: X=0.78630000 Y=0.07810000 Z=0.00000000 -10: X=0.21370000 Y=0.92190000 Z=0.00000000 -10: X=0.42190000 Y=0.71370000 Z=0.00000000 -10: X=0.57810000 Y=0.28630000 Z=0.00000000 -10: X=0.28630000 Y=0.42190000 Z=0.00000000 -10: X=0.71370000 Y=0.57810000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000