P LATTICE,NONEQUIV.ATOMS 12 129 P4/nmm MODE OF CALC=RELA unit=bohr 19.131965 19.131965 28.552061 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.66840000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.33160000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.53098000 Y=0.53098000 Z=0.12664000 MULT= 8 ISPLIT= 8 -2: X=0.46902000 Y=0.46902000 Z=0.87336000 -2: X=0.96902000 Y=0.53098000 Z=0.12664000 -2: X=0.03098000 Y=0.46902000 Z=0.87336000 -2: X=0.96902000 Y=0.96902000 Z=0.12664000 -2: X=0.03098000 Y=0.03098000 Z=0.87336000 -2: X=0.53098000 Y=0.96902000 Z=0.12664000 -2: X=0.46902000 Y=0.03098000 Z=0.87336000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03315000 Y=0.03315000 Z=0.37254000 MULT= 8 ISPLIT= 8 -3: X=0.96685000 Y=0.96685000 Z=0.62746000 -3: X=0.46685000 Y=0.03315000 Z=0.37254000 -3: X=0.53315000 Y=0.96685000 Z=0.62746000 -3: X=0.46685000 Y=0.46685000 Z=0.37254000 -3: X=0.53315000 Y=0.53315000 Z=0.62746000 -3: X=0.03315000 Y=0.46685000 Z=0.37254000 -3: X=0.96685000 Y=0.53315000 Z=0.62746000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.19453000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.80547000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75000000 Y=0.25000000 Z=0.39900000 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.75000000 Z=0.60100000 -5: X=0.25000000 Y=0.75000000 Z=0.39900000 -5: X=0.75000000 Y=0.25000000 Z=0.60100000 Li NPT= 781 R0=.000100000 RMT= 2.16 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=0.75000000 Y=0.25000000 Z=0.09110000 MULT= 4 ISPLIT= 8 -6: X=0.25000000 Y=0.75000000 Z=0.90890000 -6: X=0.25000000 Y=0.75000000 Z=0.09110000 -6: X=0.75000000 Y=0.25000000 Z=0.90890000 Li NPT= 781 R0=.000100000 RMT= 2.16 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=0.25000000 Y=0.00085000 Z=0.52488000 MULT= 8 ISPLIT= 8 -7: X=0.75000000 Y=0.99915000 Z=0.47512000 -7: X=0.49915000 Y=0.25000000 Z=0.52488000 -7: X=0.50085000 Y=0.75000000 Z=0.47512000 -7: X=0.25000000 Y=0.49915000 Z=0.52488000 -7: X=0.75000000 Y=0.50085000 Z=0.47512000 -7: X=0.00085000 Y=0.25000000 Z=0.52488000 -7: X=0.99915000 Y=0.75000000 Z=0.47512000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.25000000 Y=0.25000000 Z=0.88062000 MULT= 2 ISPLIT=-2 -8: X=0.75000000 Y=0.75000000 Z=0.11938000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.25000000 Y=0.54187000 Z=0.73115000 MULT= 8 ISPLIT= 8 -9: X=0.75000000 Y=0.45813000 Z=0.26885000 -9: X=0.95813000 Y=0.25000000 Z=0.73115000 -9: X=0.04187000 Y=0.75000000 Z=0.26885000 -9: X=0.25000000 Y=0.95813000 Z=0.73115000 -9: X=0.75000000 Y=0.04187000 Z=0.26885000 -9: X=0.54187000 Y=0.25000000 Z=0.73115000 -9: X=0.45813000 Y=0.75000000 Z=0.26885000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.25000000 Y=0.02211000 Z=0.02770000 MULT= 8 ISPLIT= 8 -10: X=0.75000000 Y=0.97789000 Z=0.97230000 -10: X=0.47789000 Y=0.25000000 Z=0.02770000 -10: X=0.52211000 Y=0.75000000 Z=0.97230000 -10: X=0.25000000 Y=0.47789000 Z=0.02770000 -10: X=0.75000000 Y=0.52211000 Z=0.97230000 -10: X=0.02211000 Y=0.25000000 Z=0.02770000 -10: X=0.97789000 Y=0.75000000 Z=0.97230000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.25000000 Y=0.25000000 Z=0.40540000 MULT= 2 ISPLIT=-2 -11: X=0.75000000 Y=0.75000000 Z=0.59460000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -12: X=0.25000000 Y=0.54992000 Z=0.23133000 MULT= 8 ISPLIT= 8 -12: X=0.75000000 Y=0.45008000 Z=0.76867000 -12: X=0.95008000 Y=0.25000000 Z=0.23133000 -12: X=0.04992000 Y=0.75000000 Z=0.76867000 -12: X=0.25000000 Y=0.95008000 Z=0.23133000 -12: X=0.75000000 Y=0.04992000 Z=0.76867000 -12: X=0.54992000 Y=0.25000000 Z=0.23133000 -12: X=0.45008000 Y=0.75000000 Z=0.76867000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000