P LATTICE,NONEQUIV.ATOMS 14 1 P1 MODE OF CALC=RELA unit=bohr 9.864370 10.178443 16.204402 90.000000 90.000000118.974000 ATOM -1: X=0.05670000 Y=0.11290000 Z=0.50010000 MULT= 1 ISPLIT= 8 Pb NPT= 781 R0=.000005000 RMT= 2.35 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pb NPT= 781 R0=.000005000 RMT= 2.35 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66310000 Y=0.40180000 Z=0.69660000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 1.79 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31750000 Y=0.71150000 Z=0.80150000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 1.79 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31720000 Y=0.71060000 Z=0.19780000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 1.79 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.66300000 Y=0.40080000 Z=0.30250000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 1.79 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02390000 Y=0.42140000 Z=0.68940000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.02710000 Y=0.41980000 Z=0.30750000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.35590000 Y=0.05720000 Z=0.75160000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.35560000 Y=0.05400000 Z=0.24730000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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 -11: X=0.66070000 Y=0.68790000 Z=0.80930000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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 -12: X=0.66270000 Y=0.69290000 Z=0.18930000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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 -13: X=0.16290000 Y=0.67720000 Z=0.99780000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 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 -14: X=0.54320000 Y=0.43980000 Z=0.50070000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000