P LATTICE,NONEQUIV.ATOMS 16 136 P42/mnm MODE OF CALC=RELA unit=bohr 22.351492 22.351492 32.255924 90.000000 90.000000 90.000000 ATOM -1: X=0.24698000 Y=0.24698000 Z=0.39904000 MULT= 8 ISPLIT= 8 -1: X=0.75302000 Y=0.75302000 Z=0.60096000 -1: X=0.25302000 Y=0.74698000 Z=0.89904000 -1: X=0.74698000 Y=0.25302000 Z=0.10096000 -1: X=0.75302000 Y=0.75302000 Z=0.39904000 -1: X=0.24698000 Y=0.24698000 Z=0.60096000 -1: X=0.74698000 Y=0.25302000 Z=0.89904000 -1: X=0.25302000 Y=0.74698000 Z=0.10096000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15334000 Y=0.35561000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.84666000 Y=0.64439000 Z=0.00000000 -2: X=0.14439000 Y=0.65334000 Z=0.50000000 -2: X=0.85561000 Y=0.34666000 Z=0.50000000 -2: X=0.34666000 Y=0.85561000 Z=0.50000000 -2: X=0.65334000 Y=0.14439000 Z=0.50000000 -2: X=0.64439000 Y=0.84666000 Z=0.00000000 -2: X=0.35561000 Y=0.15334000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20173000 Y=0.48743000 Z=0.14893000 MULT=16 ISPLIT= 8 -3: X=0.79827000 Y=0.51257000 Z=0.85107000 -3: X=0.01257000 Y=0.70173000 Z=0.64893000 -3: X=0.98743000 Y=0.29827000 Z=0.35107000 -3: X=0.29827000 Y=0.98743000 Z=0.64893000 -3: X=0.70173000 Y=0.01257000 Z=0.35107000 -3: X=0.79827000 Y=0.51257000 Z=0.14893000 -3: X=0.20173000 Y=0.48743000 Z=0.85107000 -3: X=0.51257000 Y=0.79827000 Z=0.14893000 -3: X=0.48743000 Y=0.20173000 Z=0.85107000 -3: X=0.98743000 Y=0.29827000 Z=0.64893000 -3: X=0.01257000 Y=0.70173000 Z=0.35107000 -3: X=0.70173000 Y=0.01257000 Z=0.64893000 -3: X=0.29827000 Y=0.98743000 Z=0.35107000 -3: X=0.48743000 Y=0.20173000 Z=0.14893000 -3: X=0.51257000 Y=0.79827000 Z=0.85107000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=-2 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00548000 Y=0.29307000 Z=0.14629000 MULT=16 ISPLIT= 8 -5: X=0.99452000 Y=0.70693000 Z=0.85371000 -5: X=0.20693000 Y=0.50548000 Z=0.64629000 -5: X=0.79307000 Y=0.49452000 Z=0.35371000 -5: X=0.49452000 Y=0.79307000 Z=0.64629000 -5: X=0.50548000 Y=0.20693000 Z=0.35371000 -5: X=0.99452000 Y=0.70693000 Z=0.14629000 -5: X=0.00548000 Y=0.29307000 Z=0.85371000 -5: X=0.70693000 Y=0.99452000 Z=0.14629000 -5: X=0.29307000 Y=0.00548000 Z=0.85371000 -5: X=0.79307000 Y=0.49452000 Z=0.64629000 -5: X=0.20693000 Y=0.50548000 Z=0.35371000 -5: X=0.50548000 Y=0.20693000 Z=0.64629000 -5: X=0.49452000 Y=0.79307000 Z=0.35371000 -5: X=0.29307000 Y=0.00548000 Z=0.14629000 -5: X=0.70693000 Y=0.99452000 Z=0.85371000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39096000 Y=0.39096000 Z=0.24168000 MULT= 8 ISPLIT= 8 -6: X=0.60904000 Y=0.60904000 Z=0.75832000 -6: X=0.10904000 Y=0.89096000 Z=0.74168000 -6: X=0.89096000 Y=0.10904000 Z=0.25832000 -6: X=0.60904000 Y=0.60904000 Z=0.24168000 -6: X=0.39096000 Y=0.39096000 Z=0.75832000 -6: X=0.89096000 Y=0.10904000 Z=0.74168000 -6: X=0.10904000 Y=0.89096000 Z=0.25832000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.11690000 Y=0.11690000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.88310000 Y=0.88310000 Z=0.00000000 -7: X=0.38310000 Y=0.61690000 Z=0.50000000 -7: X=0.61690000 Y=0.38310000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.25036000 Y=0.56525000 Z=0.00000000 MULT= 8 ISPLIT= 8 -8: X=0.74964000 Y=0.43475000 Z=0.00000000 -8: X=0.93475000 Y=0.75036000 Z=0.50000000 -8: X=0.06525000 Y=0.24964000 Z=0.50000000 -8: X=0.24964000 Y=0.06525000 Z=0.50000000 -8: X=0.75036000 Y=0.93475000 Z=0.50000000 -8: X=0.43475000 Y=0.74964000 Z=0.00000000 -8: X=0.56525000 Y=0.25036000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.39 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 -9: X=0.23886000 Y=0.23886000 Z=0.12647000 MULT= 8 ISPLIT= 8 -9: X=0.76114000 Y=0.76114000 Z=0.87353000 -9: X=0.26114000 Y=0.73886000 Z=0.62647000 -9: X=0.73886000 Y=0.26114000 Z=0.37353000 -9: X=0.76114000 Y=0.76114000 Z=0.12647000 -9: X=0.23886000 Y=0.23886000 Z=0.87353000 -9: X=0.73886000 Y=0.26114000 Z=0.62647000 -9: X=0.26114000 Y=0.73886000 Z=0.37353000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.16632000 Y=0.32988000 Z=0.26044000 MULT=16 ISPLIT= 8 -10: X=0.83368000 Y=0.67012000 Z=0.73956000 -10: X=0.17012000 Y=0.66632000 Z=0.76044000 -10: X=0.82988000 Y=0.33368000 Z=0.23956000 -10: X=0.33368000 Y=0.82988000 Z=0.76044000 -10: X=0.66632000 Y=0.17012000 Z=0.23956000 -10: X=0.83368000 Y=0.67012000 Z=0.26044000 -10: X=0.16632000 Y=0.32988000 Z=0.73956000 -10: X=0.67012000 Y=0.83368000 Z=0.26044000 -10: X=0.32988000 Y=0.16632000 Z=0.73956000 -10: X=0.82988000 Y=0.33368000 Z=0.76044000 -10: X=0.17012000 Y=0.66632000 Z=0.23956000 -10: X=0.66632000 Y=0.17012000 Z=0.76044000 -10: X=0.33368000 Y=0.82988000 Z=0.23956000 -10: X=0.32988000 Y=0.16632000 Z=0.26044000 -10: X=0.67012000 Y=0.83368000 Z=0.73956000 Ga NPT= 781 R0=.000050000 RMT= 2.39 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 -11: X=0.09148000 Y=0.09148000 Z=0.18173000 MULT= 8 ISPLIT= 8 -11: X=0.90852000 Y=0.90852000 Z=0.81827000 -11: X=0.40852000 Y=0.59148000 Z=0.68173000 -11: X=0.59148000 Y=0.40852000 Z=0.31827000 -11: X=0.90852000 Y=0.90852000 Z=0.18173000 -11: X=0.09148000 Y=0.09148000 Z=0.81827000 -11: X=0.59148000 Y=0.40852000 Z=0.68173000 -11: X=0.40852000 Y=0.59148000 Z=0.31827000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.07069000 Y=0.71824000 Z=0.00000000 MULT= 8 ISPLIT= 8 -12: X=0.92931000 Y=0.28176000 Z=0.00000000 -12: X=0.78176000 Y=0.57069000 Z=0.50000000 -12: X=0.21824000 Y=0.42931000 Z=0.50000000 -12: X=0.42931000 Y=0.21824000 Z=0.50000000 -12: X=0.57069000 Y=0.78176000 Z=0.50000000 -12: X=0.28176000 Y=0.92931000 Z=0.00000000 -12: X=0.71824000 Y=0.07069000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.39 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 -13: X=0.00000000 Y=0.50000000 Z=0.07751000 MULT= 8 ISPLIT= 8 -13: X=0.00000000 Y=0.50000000 Z=0.92249000 -13: X=0.00000000 Y=0.50000000 Z=0.57751000 -13: X=0.00000000 Y=0.50000000 Z=0.42249000 -13: X=0.50000000 Y=0.00000000 Z=0.57751000 -13: X=0.50000000 Y=0.00000000 Z=0.42249000 -13: X=0.50000000 Y=0.00000000 Z=0.07751000 -13: X=0.50000000 Y=0.00000000 Z=0.92249000 Ga NPT= 781 R0=.000050000 RMT= 2.39 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 -14: X=0.38342000 Y=0.38342000 Z=0.07459000 MULT= 8 ISPLIT= 8 -14: X=0.61658000 Y=0.61658000 Z=0.92541000 -14: X=0.11658000 Y=0.88342000 Z=0.57459000 -14: X=0.88342000 Y=0.11658000 Z=0.42541000 -14: X=0.61658000 Y=0.61658000 Z=0.07459000 -14: X=0.38342000 Y=0.38342000 Z=0.92541000 -14: X=0.88342000 Y=0.11658000 Z=0.57459000 -14: X=0.11658000 Y=0.88342000 Z=0.42541000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -15: X=0.40986000 Y=0.40986000 Z=0.41101000 MULT= 8 ISPLIT= 8 -15: X=0.59014000 Y=0.59014000 Z=0.58899000 -15: X=0.09014000 Y=0.90986000 Z=0.91101000 -15: X=0.90986000 Y=0.09014000 Z=0.08899000 -15: X=0.59014000 Y=0.59014000 Z=0.41101000 -15: X=0.40986000 Y=0.40986000 Z=0.58899000 -15: X=0.90986000 Y=0.09014000 Z=0.91101000 -15: X=0.09014000 Y=0.90986000 Z=0.08899000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -16: X=0.09640000 Y=0.09640000 Z=0.34163000 MULT= 8 ISPLIT= 8 -16: X=0.90360000 Y=0.90360000 Z=0.65837000 -16: X=0.40360000 Y=0.59640000 Z=0.84163000 -16: X=0.59640000 Y=0.40360000 Z=0.15837000 -16: X=0.90360000 Y=0.90360000 Z=0.34163000 -16: X=0.09640000 Y=0.09640000 Z=0.65837000 -16: X=0.59640000 Y=0.40360000 Z=0.84163000 -16: X=0.40360000 Y=0.59640000 Z=0.15837000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000