P LATTICE,NONEQUIV.ATOMS 16 29 Pca21 MODE OF CALC=RELA unit=bohr 20.775649 10.342471 29.406028 90.000000 90.000000 90.000000 ATOM -1: X=0.49040000 Y=0.50870000 Z=0.06340000 MULT= 4 ISPLIT= 8 -1: X=0.50960000 Y=0.49130000 Z=0.56340000 -1: X=0.00960000 Y=0.50870000 Z=0.56340000 -1: X=0.99040000 Y=0.49130000 Z=0.06340000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23890000 Y=0.54550000 Z=0.18430000 MULT= 4 ISPLIT= 8 -2: X=0.76110000 Y=0.45450000 Z=0.68430000 -2: X=0.26110000 Y=0.54550000 Z=0.68430000 -2: X=0.73890000 Y=0.45450000 Z=0.18430000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.49040000 Y=0.00870000 Z=0.43660000 MULT= 4 ISPLIT= 8 -3: X=0.50960000 Y=0.99130000 Z=0.93660000 -3: X=0.00960000 Y=0.00870000 Z=0.93660000 -3: X=0.99040000 Y=0.99130000 Z=0.43660000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23890000 Y=0.04550000 Z=0.31570000 MULT= 4 ISPLIT= 8 -4: X=0.76110000 Y=0.95450000 Z=0.81570000 -4: X=0.26110000 Y=0.04550000 Z=0.81570000 -4: X=0.73890000 Y=0.95450000 Z=0.31570000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50920000 Y=0.00180000 Z=0.69040000 MULT= 4 ISPLIT= 8 -5: X=0.49080000 Y=0.99820000 Z=0.19040000 -5: X=0.99080000 Y=0.00180000 Z=0.19040000 -5: X=0.00920000 Y=0.99820000 Z=0.69040000 Mg NPT= 781 R0=.000100000 RMT= 1.60 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=0.24080000 Y=0.52960000 Z=0.43680000 MULT= 4 ISPLIT= 8 -6: X=0.75920000 Y=0.47040000 Z=0.93680000 -6: X=0.25920000 Y=0.52960000 Z=0.93680000 -6: X=0.74080000 Y=0.47040000 Z=0.43680000 Mg NPT= 781 R0=.000100000 RMT= 1.60 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 -7: X=0.49080000 Y=0.49820000 Z=0.30960000 MULT= 4 ISPLIT= 8 -7: X=0.50920000 Y=0.50180000 Z=0.80960000 -7: X=0.00920000 Y=0.49820000 Z=0.80960000 -7: X=0.99080000 Y=0.50180000 Z=0.30960000 Si NPT= 781 R0=.000100000 RMT= 1.48 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 -8: X=0.24080000 Y=0.02960000 Z=0.06320000 MULT= 4 ISPLIT= 8 -8: X=0.75920000 Y=0.97040000 Z=0.56320000 -8: X=0.25920000 Y=0.02960000 Z=0.56320000 -8: X=0.74080000 Y=0.97040000 Z=0.06320000 Si NPT= 781 R0=.000100000 RMT= 1.48 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 -9: X=0.21810000 Y=0.31660000 Z=0.01450000 MULT= 4 ISPLIT= 8 -9: X=0.78190000 Y=0.68340000 Z=0.51450000 -9: X=0.28190000 Y=0.31660000 Z=0.51450000 -9: X=0.71810000 Y=0.68340000 Z=0.01450000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.59820000 Y=0.07380000 Z=0.11150000 MULT= 4 ISPLIT= 8 -10: X=0.40180000 Y=0.92620000 Z=0.61150000 -10: X=0.90180000 Y=0.07380000 Z=0.61150000 -10: X=0.09820000 Y=0.92620000 Z=0.11150000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -11: X=0.34810000 Y=0.06150000 Z=0.14760000 MULT= 4 ISPLIT= 8 -11: X=0.65190000 Y=0.93850000 Z=0.64760000 -11: X=0.15190000 Y=0.06150000 Z=0.64760000 -11: X=0.84810000 Y=0.93850000 Z=0.14760000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -12: X=0.01470000 Y=0.30070000 Z=0.21650000 MULT= 4 ISPLIT= 8 -12: X=0.98530000 Y=0.69930000 Z=0.71650000 -12: X=0.48530000 Y=0.30070000 Z=0.71650000 -12: X=0.51470000 Y=0.69930000 Z=0.21650000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -13: X=0.71810000 Y=0.18340000 Z=0.48550000 MULT= 4 ISPLIT= 8 -13: X=0.28190000 Y=0.81660000 Z=0.98550000 -13: X=0.78190000 Y=0.18340000 Z=0.98550000 -13: X=0.21810000 Y=0.81660000 Z=0.48550000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -14: X=0.09820000 Y=0.42620000 Z=0.38850000 MULT= 4 ISPLIT= 8 -14: X=0.90180000 Y=0.57380000 Z=0.88850000 -14: X=0.40180000 Y=0.42620000 Z=0.88850000 -14: X=0.59820000 Y=0.57380000 Z=0.38850000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -15: X=0.34810000 Y=0.56150000 Z=0.35240000 MULT= 4 ISPLIT= 8 -15: X=0.65190000 Y=0.43850000 Z=0.85240000 -15: X=0.15190000 Y=0.56150000 Z=0.85240000 -15: X=0.84810000 Y=0.43850000 Z=0.35240000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -16: X=0.51470000 Y=0.19930000 Z=0.28350000 MULT= 4 ISPLIT= 8 -16: X=0.48530000 Y=0.80070000 Z=0.78350000 -16: X=0.98530000 Y=0.19930000 Z=0.78350000 -16: X=0.01470000 Y=0.80070000 Z=0.28350000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000