H LATTICE,NONEQUIV.ATOMS 10 147 P-3 MODE OF CALC=RELA unit=bohr 18.364359 18.364359 13.741144 90.000000 90.000000120.000000 ATOM -1: X=0.33300000 Y=0.33400000 Z=0.17760000 MULT= 6 ISPLIT= 8 -1: X=0.66700000 Y=0.66600000 Z=0.82240000 -1: X=0.66600000 Y=0.99900000 Z=0.17760000 -1: X=0.33400000 Y=0.00100000 Z=0.82240000 -1: X=0.00100000 Y=0.66700000 Z=0.17760000 -1: X=0.99900000 Y=0.33300000 Z=0.82240000 Ba NPT= 781 R0=.000010000 RMT= 2.40 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50600000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.49400000 Ba NPT= 781 R0=.000010000 RMT= 2.40 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Ba NPT= 781 R0=.000010000 RMT= 2.40 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.01000000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.99000000 Mg NPT= 781 R0=.000100000 RMT= 1.95 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Mg NPT= 781 R0=.000100000 RMT= 1.95 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33600000 Y=0.00600000 Z=0.26000000 MULT= 6 ISPLIT= 8 -6: X=0.66400000 Y=0.99400000 Z=0.74000000 -6: X=0.99400000 Y=0.33000000 Z=0.26000000 -6: X=0.00600000 Y=0.67000000 Z=0.74000000 -6: X=0.67000000 Y=0.66400000 Z=0.26000000 -6: X=0.33000000 Y=0.33600000 Z=0.74000000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.18000000 Z=0.19100000 MULT= 6 ISPLIT= 8 -7: X=0.00000000 Y=0.82000000 Z=0.80900000 -7: X=0.82000000 Y=0.82000000 Z=0.19100000 -7: X=0.18000000 Y=0.18000000 Z=0.80900000 -7: X=0.18000000 Y=0.00000000 Z=0.19100000 -7: X=0.82000000 Y=0.00000000 Z=0.80900000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16000000 Y=0.49000000 Z=0.18700000 MULT= 6 ISPLIT= 8 -8: X=0.84000000 Y=0.51000000 Z=0.81300000 -8: X=0.51000000 Y=0.67000000 Z=0.18700000 -8: X=0.49000000 Y=0.33000000 Z=0.81300000 -8: X=0.33000000 Y=0.84000000 Z=0.18700000 -8: X=0.67000000 Y=0.16000000 Z=0.81300000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.34900000 Y=0.04500000 Z=0.47500000 MULT= 6 ISPLIT= 8 -9: X=0.65100000 Y=0.95500000 Z=0.52500000 -9: X=0.95500000 Y=0.30400000 Z=0.47500000 -9: X=0.04500000 Y=0.69600000 Z=0.52500000 -9: X=0.69600000 Y=0.65100000 Z=0.47500000 -9: X=0.30400000 Y=0.34900000 Z=0.52500000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.49000000 Y=0.16000000 Z=0.15400000 MULT= 6 ISPLIT= 8 -10: X=0.51000000 Y=0.84000000 Z=0.84600000 -10: X=0.84000000 Y=0.33000000 Z=0.15400000 -10: X=0.16000000 Y=0.67000000 Z=0.84600000 -10: X=0.67000000 Y=0.51000000 Z=0.15400000 -10: X=0.33000000 Y=0.49000000 Z=0.84600000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000