P LATTICE,NONEQUIV.ATOMS 10 58 Pnnm MODE OF CALC=RELA unit=bohr 17.933501 23.130248 26.040426 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.24450000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.75550000 -1: X=0.50000000 Y=0.50000000 Z=0.74450000 -1: X=0.50000000 Y=0.50000000 Z=0.25550000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.39142000 Y=0.16139000 Z=0.24489000 MULT= 8 ISPLIT=15 -2: X=0.60858000 Y=0.83861000 Z=0.75511000 -2: X=0.39142000 Y=0.16139000 Z=0.75511000 -2: X=0.60858000 Y=0.83861000 Z=0.24489000 -2: X=0.10858000 Y=0.66139000 Z=0.74489000 -2: X=0.89142000 Y=0.33861000 Z=0.25511000 -2: X=0.10858000 Y=0.66139000 Z=0.25511000 -2: X=0.89142000 Y=0.33861000 Z=0.74489000 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 -3: X=0.29129000 Y=0.41327000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.70871000 Y=0.58673000 Z=0.00000000 -3: X=0.20871000 Y=0.91327000 Z=0.50000000 -3: X=0.79129000 Y=0.08673000 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 -4: X=0.73709000 Y=0.15771000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.26291000 Y=0.84229000 Z=0.00000000 -4: X=0.76291000 Y=0.65771000 Z=0.50000000 -4: X=0.23709000 Y=0.34229000 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -5: X=0.50000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.07833000 Y=0.14995000 Z=0.11112000 MULT= 8 ISPLIT=15 -6: X=0.92167000 Y=0.85005000 Z=0.88888000 -6: X=0.07833000 Y=0.14995000 Z=0.88888000 -6: X=0.92167000 Y=0.85005000 Z=0.11112000 -6: X=0.42167000 Y=0.64995000 Z=0.61112000 -6: X=0.57833000 Y=0.35005000 Z=0.38888000 -6: X=0.42167000 Y=0.64995000 Z=0.38888000 -6: X=0.57833000 Y=0.35005000 Z=0.61112000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.08648000 Y=0.14933000 Z=0.37447000 MULT= 8 ISPLIT=15 -7: X=0.91352000 Y=0.85067000 Z=0.62553000 -7: X=0.08648000 Y=0.14933000 Z=0.62553000 -7: X=0.91352000 Y=0.85067000 Z=0.37447000 -7: X=0.41352000 Y=0.64933000 Z=0.87447000 -7: X=0.58648000 Y=0.35067000 Z=0.12553000 -7: X=0.41352000 Y=0.64933000 Z=0.12553000 -7: X=0.58648000 Y=0.35067000 Z=0.87447000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.22970000 Y=0.40797000 Z=0.25066000 MULT= 8 ISPLIT=15 -8: X=0.77030000 Y=0.59203000 Z=0.74934000 -8: X=0.22970000 Y=0.40797000 Z=0.74934000 -8: X=0.77030000 Y=0.59203000 Z=0.25066000 -8: X=0.27030000 Y=0.90797000 Z=0.75066000 -8: X=0.72970000 Y=0.09203000 Z=0.24934000 -8: X=0.27030000 Y=0.90797000 Z=0.24934000 -8: X=0.72970000 Y=0.09203000 Z=0.75066000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.04188000 Y=0.59215000 Z=0.00000000 MULT= 4 ISPLIT=15 -9: X=0.95812000 Y=0.40785000 Z=0.00000000 -9: X=0.45812000 Y=0.09215000 Z=0.50000000 -9: X=0.54188000 Y=0.90785000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.41555000 Y=0.07335000 Z=0.00000000 MULT= 4 ISPLIT=15 -10: X=0.58445000 Y=0.92665000 Z=0.00000000 -10: X=0.08445000 Y=0.57335000 Z=0.50000000 -10: X=0.91555000 Y=0.42665000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000