P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 19.201507 11.184722 13.584296 90.000000 90.000000 90.000000 ATOM -1: X=0.23530000 Y=0.25000000 Z=0.15560000 MULT= 4 ISPLIT= 8 -1: X=0.76470000 Y=0.75000000 Z=0.84440000 -1: X=0.73530000 Y=0.25000000 Z=0.34440000 -1: X=0.26470000 Y=0.75000000 Z=0.65560000 Te NPT= 781 R0=.000010000 RMT= 1.85 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 -2: X=0.69270000 Y=0.25000000 Z=0.59880000 MULT= 4 ISPLIT= 8 -2: X=0.30730000 Y=0.75000000 Z=0.40120000 -2: X=0.19270000 Y=0.25000000 Z=0.90120000 -2: X=0.80730000 Y=0.75000000 Z=0.09880000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09980000 Y=0.02150000 Z=0.15140000 MULT= 8 ISPLIT= 8 -3: X=0.90020000 Y=0.97850000 Z=0.84860000 -3: X=0.59980000 Y=0.02150000 Z=0.34860000 -3: X=0.40020000 Y=0.97850000 Z=0.65140000 -3: X=0.40020000 Y=0.52150000 Z=0.65140000 -3: X=0.59980000 Y=0.47850000 Z=0.34860000 -3: X=0.90020000 Y=0.52150000 Z=0.84860000 -3: X=0.09980000 Y=0.47850000 Z=0.15140000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.36320000 Y=0.02710000 Z=0.05700000 MULT= 8 ISPLIT= 8 -4: X=0.63680000 Y=0.97290000 Z=0.94300000 -4: X=0.86320000 Y=0.02710000 Z=0.44300000 -4: X=0.13680000 Y=0.97290000 Z=0.55700000 -4: X=0.13680000 Y=0.52710000 Z=0.55700000 -4: X=0.86320000 Y=0.47290000 Z=0.44300000 -4: X=0.63680000 Y=0.52710000 Z=0.94300000 -4: X=0.36320000 Y=0.47290000 Z=0.05700000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00480000 Y=0.25000000 Z=0.68780000 MULT= 4 ISPLIT= 8 -5: X=0.99520000 Y=0.75000000 Z=0.31220000 -5: X=0.50480000 Y=0.25000000 Z=0.81220000 -5: X=0.49520000 Y=0.75000000 Z=0.18780000 Na NPT= 781 R0=.000100000 RMT= 2.06 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000