P LATTICE,NONEQUIV.ATOMS 5 19 P212121 MODE OF CALC=RELA unit=bohr 9.853032 11.903385 17.789882 90.000000 90.000000 90.000000 ATOM -1: X=0.15340000 Y=0.00310000 Z=0.12440000 MULT= 4 ISPLIT= 8 -1: X=0.34660000 Y=0.99690000 Z=0.62440000 -1: X=0.65340000 Y=0.49690000 Z=0.87560000 -1: X=0.84660000 Y=0.50310000 Z=0.37560000 Te NPT= 781 R0=.000010000 RMT= 1.80 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=0.29850000 Y=0.25760000 Z=0.05980000 MULT= 4 ISPLIT= 8 -2: X=0.20150000 Y=0.74240000 Z=0.55980000 -2: X=0.79850000 Y=0.24240000 Z=0.94020000 -2: X=0.70150000 Y=0.75760000 Z=0.44020000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05530000 Y=0.13480000 Z=0.54760000 MULT= 4 ISPLIT= 8 -3: X=0.44470000 Y=0.86520000 Z=0.04760000 -3: X=0.55530000 Y=0.36520000 Z=0.45240000 -3: X=0.94470000 Y=0.63480000 Z=0.95240000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.35250000 Y=0.02980000 Z=0.28350000 MULT= 4 ISPLIT= 8 -4: X=0.14750000 Y=0.97020000 Z=0.78350000 -4: X=0.85250000 Y=0.47020000 Z=0.71650000 -4: X=0.64750000 Y=0.52980000 Z=0.21650000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.07380000 Y=0.70260000 Z=0.25290000 MULT= 4 ISPLIT= 8 -5: X=0.42620000 Y=0.29740000 Z=0.75290000 -5: X=0.57380000 Y=0.79740000 Z=0.74710000 -5: X=0.92620000 Y=0.20260000 Z=0.24710000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000