P LATTICE,NONEQUIV.ATOMS 8 136 P42/mnm MODE OF CALC=RELA unit=bohr 11.176029 11.176029 39.364885 90.000000 90.000000 90.000000 ATOM -1: X=0.24200000 Y=0.75800000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.75800000 Y=0.24200000 Z=0.00000000 -1: X=0.74200000 Y=0.74200000 Z=0.50000000 -1: X=0.25800000 Y=0.25800000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27110000 Y=0.27110000 Z=0.31580000 MULT= 8 ISPLIT=15 -2: X=0.72890000 Y=0.72890000 Z=0.68420000 -2: X=0.22890000 Y=0.77110000 Z=0.81580000 -2: X=0.77110000 Y=0.22890000 Z=0.18420000 -2: X=0.72890000 Y=0.72890000 Z=0.31580000 -2: X=0.27110000 Y=0.27110000 Z=0.68420000 -2: X=0.77110000 Y=0.22890000 Z=0.81580000 -2: X=0.22890000 Y=0.77110000 Z=0.18420000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25800000 Y=0.25800000 Z=0.10560000 MULT= 8 ISPLIT=15 -3: X=0.74200000 Y=0.74200000 Z=0.89440000 -3: X=0.24200000 Y=0.75800000 Z=0.60560000 -3: X=0.75800000 Y=0.24200000 Z=0.39440000 -3: X=0.74200000 Y=0.74200000 Z=0.10560000 -3: X=0.25800000 Y=0.25800000 Z=0.89440000 -3: X=0.75800000 Y=0.24200000 Z=0.60560000 -3: X=0.24200000 Y=0.75800000 Z=0.39440000 In NPT= 781 R0=.000010000 RMT= 2.00000 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 -4: X=0.28900000 Y=0.28900000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.71100000 Y=0.71100000 Z=0.00000000 -4: X=0.21100000 Y=0.78900000 Z=0.50000000 -4: X=0.78900000 Y=0.21100000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.18600000 Y=0.18600000 Z=0.20400000 MULT= 8 ISPLIT=15 -5: X=0.81400000 Y=0.81400000 Z=0.79600000 -5: X=0.31400000 Y=0.68600000 Z=0.70400000 -5: X=0.68600000 Y=0.31400000 Z=0.29600000 -5: X=0.81400000 Y=0.81400000 Z=0.20400000 -5: X=0.18600000 Y=0.18600000 Z=0.79600000 -5: X=0.68600000 Y=0.31400000 Z=0.70400000 -5: X=0.31400000 Y=0.68600000 Z=0.29600000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.00000000 Y=0.50000000 Z=0.11300000 MULT= 8 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.88700000 -6: X=0.00000000 Y=0.50000000 Z=0.61300000 -6: X=0.00000000 Y=0.50000000 Z=0.38700000 -6: X=0.50000000 Y=0.00000000 Z=0.61300000 -6: X=0.50000000 Y=0.00000000 Z=0.38700000 -6: X=0.50000000 Y=0.00000000 Z=0.11300000 -6: X=0.50000000 Y=0.00000000 Z=0.88700000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Z=0.36900000 MULT= 4 ISPLIT=15 -7: X=0.00000000 Y=0.00000000 Z=0.63100000 -7: X=0.50000000 Y=0.50000000 Z=0.86900000 -7: X=0.50000000 Y=0.50000000 Z=0.13100000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.00000000 Z=0.09000000 MULT= 4 ISPLIT=15 -8: X=0.00000000 Y=0.00000000 Z=0.91000000 -8: X=0.50000000 Y=0.50000000 Z=0.59000000 -8: X=0.50000000 Y=0.50000000 Z=0.41000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000