P LATTICE,NONEQUIV.ATOMS 22 33 Pna21 MODE OF CALC=RELA unit=bohr 48.650999 14.758761 10.482311 90.000000 90.000000 90.000000 ATOM -1: X=0.09220000 Y=0.13640000 Z=0.78440000 MULT= 4 ISPLIT=15 -1: X=0.90780000 Y=0.86360000 Z=0.28440000 -1: X=0.40780000 Y=0.63640000 Z=0.28440000 -1: X=0.59220000 Y=0.36360000 Z=0.78440000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19430000 Y=0.13550000 Z=0.25070000 MULT= 4 ISPLIT=15 -2: X=0.80570000 Y=0.86450000 Z=0.75070000 -2: X=0.30570000 Y=0.63550000 Z=0.75070000 -2: X=0.69430000 Y=0.36450000 Z=0.25070000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18800000 Y=0.61500000 Z=0.26080000 MULT= 4 ISPLIT=15 -3: X=0.81200000 Y=0.38500000 Z=0.76080000 -3: X=0.31200000 Y=0.11500000 Z=0.76080000 -3: X=0.68800000 Y=0.88500000 Z=0.26080000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41690000 Y=0.12040000 Z=0.29600000 MULT= 4 ISPLIT=15 -4: X=0.58310000 Y=0.87960000 Z=0.79600000 -4: X=0.08310000 Y=0.62040000 Z=0.79600000 -4: X=0.91690000 Y=0.37960000 Z=0.29600000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05570000 Y=0.37880000 Z=0.30240000 MULT= 4 ISPLIT=15 -5: X=0.94430000 Y=0.62120000 Z=0.80240000 -5: X=0.44430000 Y=0.87880000 Z=0.80240000 -5: X=0.55570000 Y=0.12120000 Z=0.30240000 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 -6: X=0.20240000 Y=0.37210000 Z=0.75070000 MULT= 4 ISPLIT=15 -6: X=0.79760000 Y=0.62790000 Z=0.25070000 -6: X=0.29760000 Y=0.87210000 Z=0.25070000 -6: X=0.70240000 Y=0.12790000 Z=0.75070000 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 -7: X=0.30880000 Y=0.37510000 Z=0.25000000 MULT= 4 ISPLIT=15 -7: X=0.69120000 Y=0.62490000 Z=0.75000000 -7: X=0.19120000 Y=0.87510000 Z=0.75000000 -7: X=0.80880000 Y=0.12490000 Z=0.25000000 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 -8: X=0.54110000 Y=0.62720000 Z=0.33830000 MULT= 4 ISPLIT=15 -8: X=0.45890000 Y=0.37280000 Z=0.83830000 -8: X=0.95890000 Y=0.12720000 Z=0.83830000 -8: X=0.04110000 Y=0.87280000 Z=0.33830000 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 -9: X=0.03500000 Y=0.13400000 Z=0.57700000 MULT= 4 ISPLIT=15 -9: X=0.96500000 Y=0.86600000 Z=0.07700000 -9: X=0.46500000 Y=0.63400000 Z=0.07700000 -9: X=0.53500000 Y=0.36600000 Z=0.57700000 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 -10: X=0.04800000 Y=0.12100000 Z=0.04100000 MULT= 4 ISPLIT=15 -10: X=0.95200000 Y=0.87900000 Z=0.54100000 -10: X=0.45200000 Y=0.62100000 Z=0.54100000 -10: X=0.54800000 Y=0.37900000 Z=0.04100000 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 -11: X=0.09900000 Y=0.37800000 Z=0.80600000 MULT= 4 ISPLIT=15 -11: X=0.90100000 Y=0.62200000 Z=0.30600000 -11: X=0.40100000 Y=0.87800000 Z=0.30600000 -11: X=0.59900000 Y=0.12200000 Z=0.80600000 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 -12: X=0.14000000 Y=0.14500000 Z=0.45500000 MULT= 4 ISPLIT=15 -12: X=0.86000000 Y=0.85500000 Z=0.95500000 -12: X=0.36000000 Y=0.64500000 Z=0.95500000 -12: X=0.64000000 Y=0.35500000 Z=0.45500000 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 -13: X=0.34600000 Y=0.61900000 Z=0.45700000 MULT= 4 ISPLIT=15 -13: X=0.65400000 Y=0.38100000 Z=0.95700000 -13: X=0.15400000 Y=0.11900000 Z=0.95700000 -13: X=0.84600000 Y=0.88100000 Z=0.45700000 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 -14: X=0.20700000 Y=0.36600000 Z=0.18600000 MULT= 4 ISPLIT=15 -14: X=0.79300000 Y=0.63400000 Z=0.68600000 -14: X=0.29300000 Y=0.86600000 Z=0.68600000 -14: X=0.70700000 Y=0.13400000 Z=0.18600000 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 -15: X=0.24800000 Y=0.13500000 Z=0.50400000 MULT= 4 ISPLIT=15 -15: X=0.75200000 Y=0.86500000 Z=0.00400000 -15: X=0.25200000 Y=0.63500000 Z=0.00400000 -15: X=0.74800000 Y=0.36500000 Z=0.50400000 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 -16: X=0.25800000 Y=0.10300000 Z=0.00900000 MULT= 4 ISPLIT=15 -16: X=0.74200000 Y=0.89700000 Z=0.50900000 -16: X=0.24200000 Y=0.60300000 Z=0.50900000 -16: X=0.75800000 Y=0.39700000 Z=0.00900000 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 -17: X=0.30100000 Y=0.37900000 Z=0.76700000 MULT= 4 ISPLIT=15 -17: X=0.69900000 Y=0.62100000 Z=0.26700000 -17: X=0.19900000 Y=0.87900000 Z=0.26700000 -17: X=0.80100000 Y=0.12100000 Z=0.76700000 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 -18: X=0.35500000 Y=0.14800000 Z=0.45900000 MULT= 4 ISPLIT=15 -18: X=0.64500000 Y=0.85200000 Z=0.95900000 -18: X=0.14500000 Y=0.64800000 Z=0.95900000 -18: X=0.85500000 Y=0.35200000 Z=0.45900000 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 -19: X=0.13200000 Y=0.59000000 Z=0.47400000 MULT= 4 ISPLIT=15 -19: X=0.86800000 Y=0.41000000 Z=0.97400000 -19: X=0.36800000 Y=0.09000000 Z=0.97400000 -19: X=0.63200000 Y=0.91000000 Z=0.47400000 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 -20: X=0.40200000 Y=0.37300000 Z=0.18600000 MULT= 4 ISPLIT=15 -20: X=0.59800000 Y=0.62700000 Z=0.68600000 -20: X=0.09800000 Y=0.87300000 Z=0.68600000 -20: X=0.90200000 Y=0.12700000 Z=0.18600000 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 -21: X=0.04200000 Y=0.63300000 Z=0.05800000 MULT= 4 ISPLIT=15 -21: X=0.95800000 Y=0.36700000 Z=0.55800000 -21: X=0.45800000 Y=0.13300000 Z=0.55800000 -21: X=0.54200000 Y=0.86700000 Z=0.05800000 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 -22: X=0.47300000 Y=0.11200000 Z=0.07300000 MULT= 4 ISPLIT=15 -22: X=0.52700000 Y=0.88800000 Z=0.57300000 -22: X=0.02700000 Y=0.61200000 Z=0.57300000 -22: X=0.97300000 Y=0.38800000 Z=0.07300000 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