P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 20.371248 7.615596 37.700036 90.000000 90.000000 90.000000 ATOM -1: X=0.40091000 Y=0.25000000 Z=0.66353000 MULT= 4 ISPLIT=15 -1: X=0.59909000 Y=0.75000000 Z=0.33647000 -1: X=0.90091000 Y=0.25000000 Z=0.83647000 -1: X=0.09909000 Y=0.75000000 Z=0.16353000 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 -2: X=0.64792000 Y=0.25000000 Z=0.51015000 MULT= 4 ISPLIT=15 -2: X=0.35208000 Y=0.75000000 Z=0.48985000 -2: X=0.14792000 Y=0.25000000 Z=0.98985000 -2: X=0.85208000 Y=0.75000000 Z=0.01015000 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=0.02028000 Y=0.25000000 Z=0.60354000 MULT= 4 ISPLIT=15 -3: X=0.97972000 Y=0.75000000 Z=0.39646000 -3: X=0.52028000 Y=0.25000000 Z=0.89646000 -3: X=0.47972000 Y=0.75000000 Z=0.10354000 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 -4: X=0.29401000 Y=0.25000000 Z=0.28938000 MULT= 4 ISPLIT=15 -4: X=0.70599000 Y=0.75000000 Z=0.71062000 -4: X=0.79401000 Y=0.25000000 Z=0.21062000 -4: X=0.20599000 Y=0.75000000 Z=0.78938000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14780000 Y=0.25000000 Z=0.73911000 MULT= 4 ISPLIT=15 -5: X=0.85220000 Y=0.75000000 Z=0.26089000 -5: X=0.64780000 Y=0.25000000 Z=0.76089000 -5: X=0.35220000 Y=0.75000000 Z=0.23911000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12860000 Y=0.25000000 Z=0.46542000 MULT= 4 ISPLIT=15 -6: X=0.87140000 Y=0.75000000 Z=0.53458000 -6: X=0.62860000 Y=0.25000000 Z=0.03458000 -6: X=0.37140000 Y=0.75000000 Z=0.96542000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.41440000 Y=0.25000000 Z=0.37959000 MULT= 4 ISPLIT=15 -7: X=0.58560000 Y=0.75000000 Z=0.62041000 -7: X=0.91440000 Y=0.25000000 Z=0.12041000 -7: X=0.08560000 Y=0.75000000 Z=0.87959000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.08860000 Y=0.25000000 Z=0.28783000 MULT= 4 ISPLIT=15 -8: X=0.91140000 Y=0.75000000 Z=0.71217000 -8: X=0.58860000 Y=0.25000000 Z=0.21217000 -8: X=0.41140000 Y=0.75000000 Z=0.78783000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.27880000 Y=0.25000000 Z=0.11565000 MULT= 4 ISPLIT=15 -9: X=0.72120000 Y=0.75000000 Z=0.88435000 -9: X=0.77880000 Y=0.25000000 Z=0.38435000 -9: X=0.22120000 Y=0.75000000 Z=0.61565000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.42530000 Y=0.25000000 Z=0.54250000 MULT= 4 ISPLIT=15 -10: X=0.57470000 Y=0.75000000 Z=0.45750000 -10: X=0.92530000 Y=0.25000000 Z=0.95750000 -10: X=0.07470000 Y=0.75000000 Z=0.04250000 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