P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.939230 24.124433 34.910801 90.000000 90.000000 90.000000 ATOM -1: X=0.02040000 Y=0.00280000 Z=0.15270000 MULT= 4 ISPLIT= 8 -1: X=0.47960000 Y=0.99720000 Z=0.65270000 -1: X=0.52040000 Y=0.49720000 Z=0.84730000 -1: X=0.97960000 Y=0.50280000 Z=0.34730000 Mg NPT= 781 R0=.000100000 RMT= 2.28 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 -2: X=0.02701000 Y=0.11807000 Z=0.26670000 MULT= 4 ISPLIT= 8 -2: X=0.47299000 Y=0.88193000 Z=0.76670000 -2: X=0.52701000 Y=0.38193000 Z=0.73330000 -2: X=0.97299000 Y=0.61807000 Z=0.23330000 Se NPT= 781 R0=.000050000 RMT= 2.25 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 -3: X=0.03437000 Y=0.12544000 Z=0.04204000 MULT= 4 ISPLIT= 8 -3: X=0.46563000 Y=0.87456000 Z=0.54204000 -3: X=0.53437000 Y=0.37456000 Z=0.95796000 -3: X=0.96563000 Y=0.62544000 Z=0.45796000 Se NPT= 781 R0=.000050000 RMT= 2.25 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 -4: X=0.23131000 Y=0.37681000 Z=0.34314000 MULT= 4 ISPLIT= 8 -4: X=0.26869000 Y=0.62319000 Z=0.84314000 -4: X=0.73131000 Y=0.12319000 Z=0.65686000 -4: X=0.76869000 Y=0.87681000 Z=0.15686000 Se NPT= 781 R0=.000050000 RMT= 2.25 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 -5: X=0.24346000 Y=0.13492000 Z=0.64867000 MULT= 4 ISPLIT= 8 -5: X=0.25654000 Y=0.86508000 Z=0.14867000 -5: X=0.74346000 Y=0.36508000 Z=0.35133000 -5: X=0.75654000 Y=0.63492000 Z=0.85133000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.24420000 Y=0.35823000 Z=0.14409000 MULT= 4 ISPLIT= 8 -6: X=0.25580000 Y=0.64177000 Z=0.64409000 -6: X=0.74420000 Y=0.14177000 Z=0.85591000 -6: X=0.75580000 Y=0.85823000 Z=0.35591000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.26050000 Y=0.62284000 Z=0.05029000 MULT= 4 ISPLIT= 8 -7: X=0.23950000 Y=0.37716000 Z=0.55029000 -7: X=0.76050000 Y=0.87716000 Z=0.94971000 -7: X=0.73950000 Y=0.12284000 Z=0.44971000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.48738000 Y=0.10694000 Z=0.26107000 MULT= 4 ISPLIT= 8 -8: X=0.01262000 Y=0.89306000 Z=0.76107000 -8: X=0.98738000 Y=0.39306000 Z=0.73893000 -8: X=0.51262000 Y=0.60694000 Z=0.23893000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.49146000 Y=0.11506000 Z=0.04766000 MULT= 4 ISPLIT= 8 -9: X=0.00854000 Y=0.88494000 Z=0.54766000 -9: X=0.99146000 Y=0.38494000 Z=0.95234000 -9: X=0.50854000 Y=0.61506000 Z=0.45234000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.23711000 Y=0.55168000 Z=0.18022000 MULT= 4 ISPLIT= 8 -10: X=0.26289000 Y=0.44832000 Z=0.68022000 -10: X=0.73711000 Y=0.94832000 Z=0.81978000 -10: X=0.76289000 Y=0.05168000 Z=0.31978000 Sn NPT= 781 R0=.000010000 RMT= 2.37 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.26730000 Y=0.42984000 Z=0.01525000 MULT= 4 ISPLIT= 8 -11: X=0.23270000 Y=0.57016000 Z=0.51525000 -11: X=0.76730000 Y=0.07016000 Z=0.98475000 -11: X=0.73270000 Y=0.92984000 Z=0.48475000 Sn NPT= 781 R0=.000010000 RMT= 2.37 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.49354000 Y=0.48200000 Z=0.34809000 MULT= 4 ISPLIT= 8 -12: X=0.00646000 Y=0.51800000 Z=0.84809000 -12: X=0.99354000 Y=0.01800000 Z=0.65191000 -12: X=0.50646000 Y=0.98200000 Z=0.15191000 Sn NPT= 781 R0=.000010000 RMT= 2.37 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.24923000 Y=0.13012000 Z=0.44646000 MULT= 4 ISPLIT= 8 -13: X=0.25077000 Y=0.86988000 Z=0.94646000 -13: X=0.74923000 Y=0.36988000 Z=0.55354000 -13: X=0.75077000 Y=0.63012000 Z=0.05354000 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=0.75427000 Y=0.31734000 Z=0.15511000 MULT= 4 ISPLIT= 8 -14: X=0.74573000 Y=0.68266000 Z=0.65511000 -14: X=0.25427000 Y=0.18266000 Z=0.84489000 -14: X=0.24573000 Y=0.81734000 Z=0.34489000 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