P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 20.688533 20.528284 25.039249 90.000000 90.000000 90.000000 ATOM -1: X=0.31953000 Y=0.59791000 Z=0.10088000 MULT= 8 ISPLIT= 8 -1: X=0.68047000 Y=0.40209000 Z=0.89912000 -1: X=0.31953000 Y=0.59791000 Z=0.39912000 -1: X=0.68047000 Y=0.40209000 Z=0.60088000 -1: X=0.68047000 Y=0.09791000 Z=0.10088000 -1: X=0.31953000 Y=0.90209000 Z=0.89912000 -1: X=0.68047000 Y=0.09791000 Z=0.39912000 -1: X=0.31953000 Y=0.90209000 Z=0.60088000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.11455000 Y=0.62912000 Z=0.52304000 MULT= 8 ISPLIT= 8 -2: X=0.88545000 Y=0.37088000 Z=0.47696000 -2: X=0.11455000 Y=0.62912000 Z=0.97696000 -2: X=0.88545000 Y=0.37088000 Z=0.02304000 -2: X=0.88545000 Y=0.12912000 Z=0.52304000 -2: X=0.11455000 Y=0.87088000 Z=0.47696000 -2: X=0.88545000 Y=0.12912000 Z=0.97696000 -2: X=0.11455000 Y=0.87088000 Z=0.02304000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.51866000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.48134000 Y=0.75000000 Z=0.00000000 -3: X=0.51866000 Y=0.25000000 Z=0.50000000 -3: X=0.48134000 Y=0.75000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.23445000 Y=0.76154000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.76555000 Y=0.23846000 Z=0.75000000 -4: X=0.76555000 Y=0.26154000 Z=0.25000000 -4: X=0.23445000 Y=0.73846000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.23876000 Y=0.20100000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.76124000 Y=0.79900000 Z=0.75000000 -5: X=0.76124000 Y=0.70100000 Z=0.25000000 -5: X=0.23876000 Y=0.29900000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 2.44 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06980000 Y=0.05690000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.93020000 Y=0.94310000 Z=0.75000000 -6: X=0.93020000 Y=0.55690000 Z=0.25000000 -6: X=0.06980000 Y=0.44310000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.41330000 Y=0.33780000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.58670000 Y=0.66220000 Z=0.75000000 -7: X=0.58670000 Y=0.83780000 Z=0.25000000 -7: X=0.41330000 Y=0.16220000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.14426000 Y=0.32825000 Z=0.12007000 MULT= 8 ISPLIT= 8 -8: X=0.85574000 Y=0.67175000 Z=0.87993000 -8: X=0.14426000 Y=0.32825000 Z=0.37993000 -8: X=0.85574000 Y=0.67175000 Z=0.62007000 -8: X=0.85574000 Y=0.82825000 Z=0.12007000 -8: X=0.14426000 Y=0.17175000 Z=0.87993000 -8: X=0.85574000 Y=0.82825000 Z=0.37993000 -8: X=0.14426000 Y=0.17175000 Z=0.62007000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.34315000 Y=0.07353000 Z=0.12033000 MULT= 8 ISPLIT= 8 -9: X=0.65685000 Y=0.92647000 Z=0.87967000 -9: X=0.34315000 Y=0.07353000 Z=0.37967000 -9: X=0.65685000 Y=0.92647000 Z=0.62033000 -9: X=0.65685000 Y=0.57353000 Z=0.12033000 -9: X=0.34315000 Y=0.42647000 Z=0.87967000 -9: X=0.65685000 Y=0.57353000 Z=0.37967000 -9: X=0.34315000 Y=0.42647000 Z=0.62033000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000