H LATTICE,NONEQUIV.ATOMS 14 159 P31c MODE OF CALC=RELA unit=bohr 18.985512 18.985512 35.317092 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.32207000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.82207000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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=0.35091000 Y=0.27208000 Z=0.01635000 MULT= 6 ISPLIT= 8 -2: X=0.72792000 Y=0.07883000 Z=0.01635000 -2: X=0.27208000 Y=0.35091000 Z=0.51635000 -2: X=0.92117000 Y=0.64909000 Z=0.01635000 -2: X=0.64909000 Y=0.92117000 Z=0.51635000 -2: X=0.07883000 Y=0.72792000 Z=0.51635000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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=0.42211000 Y=0.02419000 Z=0.20760000 MULT= 6 ISPLIT= 8 -3: X=0.97581000 Y=0.39792000 Z=0.20760000 -3: X=0.02419000 Y=0.42211000 Z=0.70760000 -3: X=0.60208000 Y=0.57789000 Z=0.20760000 -3: X=0.57789000 Y=0.60208000 Z=0.70760000 -3: X=0.39792000 Y=0.97581000 Z=0.70760000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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=0.35649000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.85649000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.07701000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.57701000 Ga NPT= 781 R0=.000050000 RMT= 2.18 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.46347000 Y=0.10939000 Z=0.40604000 MULT= 6 ISPLIT= 8 -6: X=0.89061000 Y=0.35408000 Z=0.40604000 -6: X=0.10939000 Y=0.46347000 Z=0.90604000 -6: X=0.64592000 Y=0.53653000 Z=0.40604000 -6: X=0.53653000 Y=0.64592000 Z=0.90604000 -6: X=0.35408000 Y=0.89061000 Z=0.90604000 Ga NPT= 781 R0=.000050000 RMT= 2.18 Z: 31.00000 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=0.00000000 Z=0.12942000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.62942000 Ga NPT= 781 R0=.000050000 RMT= 2.18 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12040000 Y=0.37439000 Z=0.36356000 MULT= 6 ISPLIT= 8 -8: X=0.62561000 Y=0.74601000 Z=0.36356000 -8: X=0.37439000 Y=0.12040000 Z=0.86356000 -8: X=0.25399000 Y=0.87960000 Z=0.36356000 -8: X=0.87960000 Y=0.25399000 Z=0.86356000 -8: X=0.74601000 Y=0.62561000 Z=0.86356000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.42943000 Y=0.31043000 Z=0.35866000 MULT= 6 ISPLIT= 8 -9: X=0.68957000 Y=0.11900000 Z=0.35866000 -9: X=0.31043000 Y=0.42943000 Z=0.85866000 -9: X=0.88100000 Y=0.57057000 Z=0.35866000 -9: X=0.57057000 Y=0.88100000 Z=0.85866000 -9: X=0.11900000 Y=0.68957000 Z=0.85866000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.10397000 Y=0.44045000 Z=0.03520000 MULT= 6 ISPLIT= 8 -10: X=0.55955000 Y=0.66352000 Z=0.03520000 -10: X=0.44045000 Y=0.10397000 Z=0.53520000 -10: X=0.33648000 Y=0.89603000 Z=0.03520000 -10: X=0.89603000 Y=0.33648000 Z=0.53520000 -10: X=0.66352000 Y=0.55955000 Z=0.53520000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.33333333 Y=0.66666667 Z=0.20128000 MULT= 2 ISPLIT= 4 -11: X=0.66666667 Y=0.33333333 Z=0.70128000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.00000000 Z=0.00002000 MULT= 2 ISPLIT= 4 -12: X=0.00000000 Y=0.00000000 Z=0.50002000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.22812000 Y=0.21131000 Z=0.18149000 MULT= 6 ISPLIT= 8 -13: X=0.78869000 Y=0.01681000 Z=0.18149000 -13: X=0.21131000 Y=0.22812000 Z=0.68149000 -13: X=0.98319000 Y=0.77188000 Z=0.18149000 -13: X=0.77188000 Y=0.98319000 Z=0.68149000 -13: X=0.01681000 Y=0.78869000 Z=0.68149000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.33333333 Y=0.66666667 Z=0.60872000 MULT= 2 ISPLIT= 4 -14: X=0.66666667 Y=0.33333333 Z=0.10872000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000