P LATTICE,NONEQUIV.ATOMS 10 19 P212121 MODE OF CALC=RELA unit=bohr 16.467074 18.555221 26.433489 90.000000 90.000000 90.000000 ATOM -1: X=0.08880000 Y=0.35930000 Z=0.36926000 MULT= 4 ISPLIT= 8 -1: X=0.41120000 Y=0.64070000 Z=0.86926000 -1: X=0.58880000 Y=0.14070000 Z=0.63074000 -1: X=0.91120000 Y=0.85930000 Z=0.13074000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42330000 Y=0.12510000 Z=0.37611000 MULT= 4 ISPLIT= 8 -2: X=0.07670000 Y=0.87490000 Z=0.87611000 -2: X=0.92330000 Y=0.37490000 Z=0.62389000 -2: X=0.57670000 Y=0.62510000 Z=0.12389000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.73350000 Y=0.25300000 Z=0.19130000 MULT= 4 ISPLIT= 8 -3: X=0.76650000 Y=0.74700000 Z=0.69130000 -3: X=0.23350000 Y=0.24700000 Z=0.80870000 -3: X=0.26650000 Y=0.75300000 Z=0.30870000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17630000 Y=0.43990000 Z=0.06320000 MULT= 4 ISPLIT= 8 -4: X=0.32370000 Y=0.56010000 Z=0.56320000 -4: X=0.67630000 Y=0.06010000 Z=0.93680000 -4: X=0.82370000 Y=0.93990000 Z=0.43680000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10075000 Y=0.02517000 Z=0.56107000 MULT= 4 ISPLIT= 8 -5: X=0.39925000 Y=0.97483000 Z=0.06107000 -5: X=0.60075000 Y=0.47483000 Z=0.43893000 -5: X=0.89925000 Y=0.52517000 Z=0.93893000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22752000 Y=0.14729000 Z=0.13425000 MULT= 4 ISPLIT= 8 -6: X=0.27248000 Y=0.85271000 Z=0.63425000 -6: X=0.72752000 Y=0.35271000 Z=0.86575000 -6: X=0.77248000 Y=0.64729000 Z=0.36575000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.26238000 Y=0.24495000 Z=0.56651000 MULT= 4 ISPLIT= 8 -7: X=0.23762000 Y=0.75505000 Z=0.06651000 -7: X=0.76238000 Y=0.25505000 Z=0.43349000 -7: X=0.73762000 Y=0.74495000 Z=0.93349000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.10260000 Y=0.04121000 Z=0.28456000 MULT= 4 ISPLIT= 8 -8: X=0.39740000 Y=0.95879000 Z=0.78456000 -8: X=0.60260000 Y=0.45879000 Z=0.71544000 -8: X=0.89740000 Y=0.54121000 Z=0.21544000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.01835000 Y=0.15732000 Z=0.00157000 MULT= 4 ISPLIT= 8 -9: X=0.48165000 Y=0.84268000 Z=0.50157000 -9: X=0.51835000 Y=0.34268000 Z=0.99843000 -9: X=0.98165000 Y=0.65732000 Z=0.49843000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.41752000 Y=0.44945000 Z=0.29338000 MULT= 4 ISPLIT= 8 -10: X=0.08248000 Y=0.55055000 Z=0.79338000 -10: X=0.91752000 Y=0.05055000 Z=0.70662000 -10: X=0.58248000 Y=0.94945000 Z=0.20662000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000