P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 24.188495 16.365028 15.004426 90.000000 90.000000 90.000000 ATOM -1: X=0.17600000 Y=0.00100000 Z=0.52900000 MULT= 8 ISPLIT=15 -1: X=0.82400000 Y=0.99900000 Z=0.47100000 -1: X=0.67600000 Y=0.00100000 Z=0.97100000 -1: X=0.32400000 Y=0.99900000 Z=0.02900000 -1: X=0.32400000 Y=0.50100000 Z=0.02900000 -1: X=0.67600000 Y=0.49900000 Z=0.97100000 -1: X=0.82400000 Y=0.50100000 Z=0.47100000 -1: X=0.17600000 Y=0.49900000 Z=0.52900000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00900000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT=15 -2: X=0.99100000 Y=0.75000000 Z=0.92600000 -2: X=0.50900000 Y=0.25000000 Z=0.42600000 -2: X=0.49100000 Y=0.75000000 Z=0.57400000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09400000 Y=0.52200000 Z=0.16800000 MULT= 8 ISPLIT=15 -3: X=0.90600000 Y=0.47800000 Z=0.83200000 -3: X=0.59400000 Y=0.52200000 Z=0.33200000 -3: X=0.40600000 Y=0.47800000 Z=0.66800000 -3: X=0.40600000 Y=0.02200000 Z=0.66800000 -3: X=0.59400000 Y=0.97800000 Z=0.33200000 -3: X=0.90600000 Y=0.02200000 Z=0.83200000 -3: X=0.09400000 Y=0.97800000 Z=0.16800000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18900000 Y=0.25000000 Z=0.83400000 MULT= 4 ISPLIT=15 -4: X=0.81100000 Y=0.75000000 Z=0.16600000 -4: X=0.68900000 Y=0.25000000 Z=0.66600000 -4: X=0.31100000 Y=0.75000000 Z=0.33400000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00200000 Y=0.25000000 Z=0.45900000 MULT= 4 ISPLIT=15 -5: X=0.99800000 Y=0.75000000 Z=0.54100000 -5: X=0.50200000 Y=0.25000000 Z=0.04100000 -5: X=0.49800000 Y=0.75000000 Z=0.95900000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.28300000 Y=0.25000000 Z=0.30500000 MULT= 4 ISPLIT=15 -6: X=0.71700000 Y=0.75000000 Z=0.69500000 -6: X=0.78300000 Y=0.25000000 Z=0.19500000 -6: X=0.21700000 Y=0.75000000 Z=0.80500000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000