P LATTICE,NONEQUIV.ATOMS 15 62 Pnma MODE OF CALC=RELA unit=bohr 34.060424 13.785552 17.156824 90.000000 90.000000 90.000000 ATOM -1: X=0.28430000 Y=0.25000000 Z=0.21600000 MULT= 4 ISPLIT= 8 -1: X=0.71570000 Y=0.75000000 Z=0.78400000 -1: X=0.78430000 Y=0.25000000 Z=0.28400000 -1: X=0.21570000 Y=0.75000000 Z=0.71600000 In NPT= 781 R0=.000010000 RMT= 2.06 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.03300000 Y=0.25000000 Z=0.74290000 MULT= 4 ISPLIT= 8 -2: X=0.96700000 Y=0.75000000 Z=0.25710000 -2: X=0.53300000 Y=0.25000000 Z=0.75710000 -2: X=0.46700000 Y=0.75000000 Z=0.24290000 In NPT= 781 R0=.000010000 RMT= 2.06 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.46740000 Y=0.25000000 Z=0.14130000 MULT= 4 ISPLIT= 8 -3: X=0.53260000 Y=0.75000000 Z=0.85870000 -3: X=0.96740000 Y=0.25000000 Z=0.35870000 -3: X=0.03260000 Y=0.75000000 Z=0.64130000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.35340000 Y=0.25000000 Z=0.67860000 MULT= 4 ISPLIT= 8 -4: X=0.64660000 Y=0.75000000 Z=0.32140000 -4: X=0.85340000 Y=0.25000000 Z=0.82140000 -4: X=0.14660000 Y=0.75000000 Z=0.17860000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.11770000 Y=0.00420000 Z=0.40130000 MULT= 8 ISPLIT= 8 -5: X=0.88230000 Y=0.99580000 Z=0.59870000 -5: X=0.61770000 Y=0.00420000 Z=0.09870000 -5: X=0.38230000 Y=0.99580000 Z=0.90130000 -5: X=0.38230000 Y=0.50420000 Z=0.90130000 -5: X=0.61770000 Y=0.49580000 Z=0.09870000 -5: X=0.88230000 Y=0.50420000 Z=0.59870000 -5: X=0.11770000 Y=0.49580000 Z=0.40130000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.27520000 Y=0.54270000 Z=0.45060000 MULT= 8 ISPLIT= 8 -6: X=0.72480000 Y=0.45730000 Z=0.54940000 -6: X=0.77520000 Y=0.54270000 Z=0.04940000 -6: X=0.22480000 Y=0.45730000 Z=0.95060000 -6: X=0.22480000 Y=0.04270000 Z=0.95060000 -6: X=0.77520000 Y=0.95730000 Z=0.04940000 -6: X=0.72480000 Y=0.04270000 Z=0.54940000 -6: X=0.27520000 Y=0.95730000 Z=0.45060000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.42900000 Y=0.03800000 Z=0.45600000 MULT= 8 ISPLIT= 8 -7: X=0.57100000 Y=0.96200000 Z=0.54400000 -7: X=0.92900000 Y=0.03800000 Z=0.04400000 -7: X=0.07100000 Y=0.96200000 Z=0.95600000 -7: X=0.07100000 Y=0.53800000 Z=0.95600000 -7: X=0.92900000 Y=0.46200000 Z=0.04400000 -7: X=0.57100000 Y=0.53800000 Z=0.54400000 -7: X=0.42900000 Y=0.46200000 Z=0.45600000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.19770000 Y=0.25000000 Z=0.67440000 MULT= 4 ISPLIT= 8 -8: X=0.80230000 Y=0.75000000 Z=0.32560000 -8: X=0.69770000 Y=0.25000000 Z=0.82560000 -8: X=0.30230000 Y=0.75000000 Z=0.17440000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.11300000 Y=0.25000000 Z=0.15460000 MULT= 4 ISPLIT= 8 -9: X=0.88700000 Y=0.75000000 Z=0.84540000 -9: X=0.61300000 Y=0.25000000 Z=0.34540000 -9: X=0.38700000 Y=0.75000000 Z=0.65460000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.62170000 Y=0.25000000 Z=0.60440000 MULT= 4 ISPLIT= 8 -10: X=0.37830000 Y=0.75000000 Z=0.39560000 -10: X=0.12170000 Y=0.25000000 Z=0.89560000 -10: X=0.87830000 Y=0.75000000 Z=0.10440000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.21700000 Y=0.01900000 Z=0.21650000 MULT= 8 ISPLIT= 8 -11: X=0.78300000 Y=0.98100000 Z=0.78350000 -11: X=0.71700000 Y=0.01900000 Z=0.28350000 -11: X=0.28300000 Y=0.98100000 Z=0.71650000 -11: X=0.28300000 Y=0.51900000 Z=0.71650000 -11: X=0.71700000 Y=0.48100000 Z=0.28350000 -11: X=0.78300000 Y=0.51900000 Z=0.78350000 -11: X=0.21700000 Y=0.48100000 Z=0.21650000 O NPT= 781 R0=.000100000 RMT= 1.78 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=0.08370000 Y=0.25000000 Z=0.54150000 MULT= 4 ISPLIT= 8 -12: X=0.91630000 Y=0.75000000 Z=0.45850000 -12: X=0.58370000 Y=0.25000000 Z=0.95850000 -12: X=0.41630000 Y=0.75000000 Z=0.04150000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.34230000 Y=0.25000000 Z=0.41150000 MULT= 4 ISPLIT= 8 -13: X=0.65770000 Y=0.75000000 Z=0.58850000 -13: X=0.84230000 Y=0.25000000 Z=0.08850000 -13: X=0.15770000 Y=0.75000000 Z=0.91150000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.33360000 Y=0.25000000 Z=0.01150000 MULT= 4 ISPLIT= 8 -14: X=0.66640000 Y=0.75000000 Z=0.98850000 -14: X=0.83360000 Y=0.25000000 Z=0.48850000 -14: X=0.16640000 Y=0.75000000 Z=0.51150000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.03160000 Y=0.52410000 Z=0.20210000 MULT= 8 ISPLIT= 8 -15: X=0.96840000 Y=0.47590000 Z=0.79790000 -15: X=0.53160000 Y=0.52410000 Z=0.29790000 -15: X=0.46840000 Y=0.47590000 Z=0.70210000 -15: X=0.46840000 Y=0.02410000 Z=0.70210000 -15: X=0.53160000 Y=0.97590000 Z=0.29790000 -15: X=0.96840000 Y=0.02410000 Z=0.79790000 -15: X=0.03160000 Y=0.97590000 Z=0.20210000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000