P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 21.266978 7.747877 37.465710 90.000000 90.000000 90.000000 ATOM -1: X=0.16430000 Y=0.25000000 Z=0.13280000 MULT= 4 ISPLIT= 8 -1: X=0.83570000 Y=0.75000000 Z=0.86720000 -1: X=0.66430000 Y=0.25000000 Z=0.36720000 -1: X=0.33570000 Y=0.75000000 Z=0.63280000 Al NPT= 781 R0=.000100000 RMT= 2.17 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16940000 Y=0.25000000 Z=0.49240000 MULT= 4 ISPLIT= 8 -2: X=0.83060000 Y=0.75000000 Z=0.50760000 -2: X=0.66940000 Y=0.25000000 Z=0.00760000 -2: X=0.33060000 Y=0.75000000 Z=0.99240000 Al NPT= 781 R0=.000100000 RMT= 2.17 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04780000 Y=0.25000000 Z=0.60100000 MULT= 4 ISPLIT= 8 -3: X=0.95220000 Y=0.75000000 Z=0.39900000 -3: X=0.54780000 Y=0.25000000 Z=0.89900000 -3: X=0.45220000 Y=0.75000000 Z=0.10100000 Al NPT= 781 R0=.000100000 RMT= 2.17 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.22610000 Y=0.25000000 Z=0.69050000 MULT= 4 ISPLIT= 8 -4: X=0.77390000 Y=0.75000000 Z=0.30950000 -4: X=0.72610000 Y=0.25000000 Z=0.80950000 -4: X=0.27390000 Y=0.75000000 Z=0.19050000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.09270000 Y=0.25000000 Z=0.36560000 MULT= 4 ISPLIT= 8 -5: X=0.90730000 Y=0.75000000 Z=0.63440000 -5: X=0.59270000 Y=0.25000000 Z=0.13440000 -5: X=0.40730000 Y=0.75000000 Z=0.86560000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17690000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.82310000 Y=0.75000000 Z=0.00000000 -6: X=0.67690000 Y=0.25000000 Z=0.50000000 -6: X=0.32310000 Y=0.75000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.45110000 Y=0.25000000 Z=0.33130000 MULT= 4 ISPLIT= 8 -7: X=0.54890000 Y=0.75000000 Z=0.66870000 -7: X=0.95110000 Y=0.25000000 Z=0.16870000 -7: X=0.04890000 Y=0.75000000 Z=0.83130000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000