R LATTICE,NONEQUIV.ATOMS 24 146 R3 MODE OF CALC=RELA unit=bohr 14.343022 14.343022 81.636169 90.000000 90.000000120.000000 ATOM -1: X=0.85800000 Y=0.85800000 Z=0.85800000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19100000 Y=0.47201000 Z=0.72900000 MULT= 3 ISPLIT= 8 -2: X=0.47201000 Y=0.72900000 Z=0.19100000 -2: X=0.72900000 Y=0.19100000 Z=0.47201000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27500000 Y=0.57299000 Z=0.93000000 MULT= 3 ISPLIT= 8 -3: X=0.57299000 Y=0.93000000 Z=0.27500000 -3: X=0.93000000 Y=0.27500000 Z=0.57299000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43000000 Y=0.07501000 Z=0.79400000 MULT= 3 ISPLIT= 8 -4: X=0.07501000 Y=0.79400000 Z=0.43000000 -4: X=0.79400000 Y=0.43000000 Z=0.07501000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.58900000 Y=0.19999000 Z=0.89600000 MULT= 3 ISPLIT= 8 -5: X=0.19999000 Y=0.89600000 Z=0.58900000 -5: X=0.89600000 Y=0.58900000 Z=0.19999000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08300000 Y=0.39301000 Z=0.69700000 MULT= 3 ISPLIT= 8 -6: X=0.39301000 Y=0.69700000 Z=0.08300000 -6: X=0.69700000 Y=0.08300000 Z=0.39301000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.21900000 Y=0.48199000 Z=0.87600000 MULT= 3 ISPLIT= 8 -7: X=0.48199000 Y=0.87600000 Z=0.21900000 -7: X=0.87600000 Y=0.21900000 Z=0.48199000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.43700000 Y=0.92801000 Z=0.70900000 MULT= 3 ISPLIT= 8 -8: X=0.92801000 Y=0.70900000 Z=0.43700000 -8: X=0.70900000 Y=0.43700000 Z=0.92801000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.79800000 Y=0.79800000 Z=0.79800000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.63500000 Y=0.63500000 Z=0.63500000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.51000000 Y=0.51000000 Z=0.51000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.35400000 Y=0.35400000 Z=0.35400000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.29300000 Y=0.29300000 Z=0.29300000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.14000000 Y=0.14000000 Z=0.14000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.01100000 Y=0.01100000 Z=0.01100000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.71200000 Y=0.20199000 Z=0.97200000 MULT= 3 ISPLIT= 8 -16: X=0.20199000 Y=0.97200000 Z=0.71200000 -16: X=0.97200000 Y=0.71200000 Z=0.20199000 Pd NPT= 781 R0=.000010000 RMT= 2.39 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.91900000 Y=0.91900000 Z=0.91900000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.73900000 Y=0.73900000 Z=0.73900000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.57300000 Y=0.57300000 Z=0.57300000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.41700000 Y=0.41700000 Z=0.41700000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.23100000 Y=0.23100000 Z=0.23100000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.07500000 Y=0.07500000 Z=0.07500000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.33700000 Y=0.64499000 Z=0.00000000 MULT= 3 ISPLIT= 8 -23: X=0.64499000 Y=0.00000000 Z=0.33700000 -23: X=0.00000000 Y=0.33700000 Z=0.64499000 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.50400000 Y=0.13401000 Z=0.84400000 MULT= 3 ISPLIT= 8 -24: X=0.13401000 Y=0.84400000 Z=0.50400000 -24: X=0.84400000 Y=0.50400000 Z=0.13401000 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000