P LATTICE,NONEQUIV.ATOMS 10 113 P-421m MODE OF CALC=RELA unit=bohr 18.882144 18.882144 18.855687 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.74800000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.25200000 -1: X=0.75000000 Y=0.25000000 Z=0.74800000 -1: X=0.25000000 Y=0.25000000 Z=0.25200000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.35920000 Y=0.63700000 Z=0.14800000 MULT= 8 ISPLIT= 8 -2: X=0.63700000 Y=0.64080000 Z=0.85200000 -2: X=0.85920000 Y=0.86300000 Z=0.85200000 -2: X=0.64080000 Y=0.36300000 Z=0.14800000 -2: X=0.86300000 Y=0.14080000 Z=0.14800000 -2: X=0.36300000 Y=0.35920000 Z=0.85200000 -2: X=0.14080000 Y=0.13700000 Z=0.85200000 -2: X=0.13700000 Y=0.85920000 Z=0.14800000 Nb NPT= 781 R0=.000010000 RMT= 2.31 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=0.14840000 Y=0.64840000 Z=0.34500000 MULT= 4 ISPLIT= 8 -3: X=0.64840000 Y=0.85160000 Z=0.65500000 -3: X=0.85160000 Y=0.35160000 Z=0.34500000 -3: X=0.35160000 Y=0.14840000 Z=0.65500000 Nb NPT= 781 R0=.000010000 RMT= 2.31 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.63900000 Y=0.13900000 Z=0.35200000 MULT= 4 ISPLIT= 8 -4: X=0.13900000 Y=0.36100000 Z=0.64800000 -4: X=0.36100000 Y=0.86100000 Z=0.35200000 -4: X=0.86100000 Y=0.63900000 Z=0.64800000 Nb NPT= 781 R0=.000010000 RMT= 2.31 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.10700000 Y=0.60700000 Z=0.12300000 MULT= 4 ISPLIT= 8 -5: X=0.60700000 Y=0.89300000 Z=0.87700000 -5: X=0.89300000 Y=0.39300000 Z=0.12300000 -5: X=0.39300000 Y=0.10700000 Z=0.87700000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.60700000 Y=0.10700000 Z=0.12200000 MULT= 4 ISPLIT= 8 -6: X=0.10700000 Y=0.39300000 Z=0.87800000 -6: X=0.39300000 Y=0.89300000 Z=0.12200000 -6: X=0.89300000 Y=0.60700000 Z=0.87800000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.11200000 Y=0.11400000 Z=0.62400000 MULT= 8 ISPLIT= 8 -7: X=0.11400000 Y=0.88800000 Z=0.37600000 -7: X=0.61200000 Y=0.38600000 Z=0.37600000 -7: X=0.88800000 Y=0.88600000 Z=0.62400000 -7: X=0.38600000 Y=0.38800000 Z=0.62400000 -7: X=0.88600000 Y=0.11200000 Z=0.37600000 -7: X=0.38800000 Y=0.61400000 Z=0.37600000 -7: X=0.61400000 Y=0.61200000 Z=0.62400000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.11000000 Y=0.10600000 Z=0.13000000 MULT= 8 ISPLIT= 8 -8: X=0.10600000 Y=0.89000000 Z=0.87000000 -8: X=0.61000000 Y=0.39400000 Z=0.87000000 -8: X=0.89000000 Y=0.89400000 Z=0.13000000 -8: X=0.39400000 Y=0.39000000 Z=0.13000000 -8: X=0.89400000 Y=0.11000000 Z=0.87000000 -8: X=0.39000000 Y=0.60600000 Z=0.87000000 -8: X=0.60600000 Y=0.61000000 Z=0.13000000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11500000 Y=0.61500000 Z=0.62500000 MULT= 4 ISPLIT= 8 -9: X=0.61500000 Y=0.88500000 Z=0.37500000 -9: X=0.88500000 Y=0.38500000 Z=0.62500000 -9: X=0.38500000 Y=0.11500000 Z=0.37500000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.61400000 Y=0.11400000 Z=0.62700000 MULT= 4 ISPLIT= 8 -10: X=0.11400000 Y=0.38600000 Z=0.37300000 -10: X=0.38600000 Y=0.88600000 Z=0.62700000 -10: X=0.88600000 Y=0.61400000 Z=0.37300000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000