P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.315809 23.846643 33.361792 90.000000 90.000000 90.000000 ATOM -1: X=0.01250000 Y=0.00268000 Z=0.65155000 MULT= 4 ISPLIT= 8 -1: X=0.48750000 Y=0.99732000 Z=0.15155000 -1: X=0.51250000 Y=0.49732000 Z=0.34845000 -1: X=0.98750000 Y=0.50268000 Z=0.84845000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26380000 Y=0.54902000 Z=0.17901000 MULT= 4 ISPLIT= 8 -2: X=0.23620000 Y=0.45098000 Z=0.67901000 -2: X=0.76380000 Y=0.95098000 Z=0.82099000 -2: X=0.73620000 Y=0.04902000 Z=0.32099000 Ge NPT= 781 R0=.000050000 RMT= 2.15 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23770000 Y=0.43929000 Z=0.01676000 MULT= 4 ISPLIT= 8 -3: X=0.26230000 Y=0.56071000 Z=0.51676000 -3: X=0.73770000 Y=0.06071000 Z=0.98324000 -3: X=0.76230000 Y=0.93929000 Z=0.48324000 Ge NPT= 781 R0=.000050000 RMT= 2.15 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01144000 Y=0.48050000 Z=0.34762000 MULT= 4 ISPLIT= 8 -4: X=0.48856000 Y=0.51950000 Z=0.84762000 -4: X=0.51144000 Y=0.01950000 Z=0.65238000 -4: X=0.98856000 Y=0.98050000 Z=0.15238000 Ge NPT= 781 R0=.000050000 RMT= 2.15 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.48380000 Y=0.11146000 Z=0.26478000 MULT= 4 ISPLIT= 8 -5: X=0.01620000 Y=0.88854000 Z=0.76478000 -5: X=0.98380000 Y=0.38854000 Z=0.73522000 -5: X=0.51620000 Y=0.61146000 Z=0.23522000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -6: X=0.47880000 Y=0.11590000 Z=0.03923000 MULT= 4 ISPLIT= 8 -6: X=0.02120000 Y=0.88410000 Z=0.53923000 -6: X=0.97880000 Y=0.38410000 Z=0.96077000 -6: X=0.52120000 Y=0.61590000 Z=0.46077000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -7: X=0.26170000 Y=0.37508000 Z=0.34465000 MULT= 4 ISPLIT= 8 -7: X=0.23830000 Y=0.62492000 Z=0.84465000 -7: X=0.76170000 Y=0.12492000 Z=0.65535000 -7: X=0.73830000 Y=0.87508000 Z=0.15535000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -8: X=0.26280000 Y=0.12807000 Z=0.65016000 MULT= 4 ISPLIT= 8 -8: X=0.23720000 Y=0.87193000 Z=0.15016000 -8: X=0.76280000 Y=0.37193000 Z=0.34984000 -8: X=0.73720000 Y=0.62807000 Z=0.84984000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.26380000 Y=0.36701000 Z=0.14107000 MULT= 4 ISPLIT= 8 -9: X=0.23620000 Y=0.63299000 Z=0.64107000 -9: X=0.76380000 Y=0.13299000 Z=0.85893000 -9: X=0.73620000 Y=0.86701000 Z=0.35893000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.24100000 Y=0.62102000 Z=0.05364000 MULT= 4 ISPLIT= 8 -10: X=0.25900000 Y=0.37898000 Z=0.55364000 -10: X=0.74100000 Y=0.87898000 Z=0.94636000 -10: X=0.75900000 Y=0.12102000 Z=0.44636000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.00450000 Y=0.09627000 Z=0.26119000 MULT= 4 ISPLIT= 8 -11: X=0.49550000 Y=0.90373000 Z=0.76119000 -11: X=0.50450000 Y=0.40373000 Z=0.73881000 -11: X=0.99550000 Y=0.59627000 Z=0.23881000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.00300000 Y=0.10271000 Z=0.04817000 MULT= 4 ISPLIT= 8 -12: X=0.49700000 Y=0.89729000 Z=0.54817000 -12: X=0.50300000 Y=0.39729000 Z=0.95183000 -12: X=0.99700000 Y=0.60271000 Z=0.45183000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.25145000 Y=0.12551000 Z=0.44642000 MULT= 4 ISPLIT= 8 -13: X=0.24855000 Y=0.87449000 Z=0.94642000 -13: X=0.75145000 Y=0.37449000 Z=0.55358000 -13: X=0.74855000 Y=0.62551000 Z=0.05358000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.75475000 Y=0.31491000 Z=0.15158000 MULT= 4 ISPLIT= 8 -14: X=0.74525000 Y=0.68509000 Z=0.65158000 -14: X=0.25475000 Y=0.18509000 Z=0.84842000 -14: X=0.24525000 Y=0.81491000 Z=0.34842000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000