H LATTICE,NONEQUIV.ATOMS 14 186 P63mc MODE OF CALC=RELA unit=bohr 19.377252 19.377252 43.832198 90.000000 90.000000120.000000 ATOM -1: X=0.12735000 Y=0.87265000 Z=0.36323000 MULT= 6 ISPLIT=15 -1: X=0.25470000 Y=0.12735000 Z=0.86323000 -1: X=0.87265000 Y=0.12735000 Z=0.86323000 -1: X=0.12735000 Y=0.25470000 Z=0.36323000 -1: X=0.74530000 Y=0.87265000 Z=0.36323000 -1: X=0.87265000 Y=0.74530000 Z=0.86323000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19999000 Y=0.80001000 Z=0.21636000 MULT= 6 ISPLIT=15 -2: X=0.39998000 Y=0.19999000 Z=0.71636000 -2: X=0.80001000 Y=0.19999000 Z=0.71636000 -2: X=0.19999000 Y=0.39998000 Z=0.21636000 -2: X=0.60002000 Y=0.80001000 Z=0.21636000 -2: X=0.80001000 Y=0.60002000 Z=0.71636000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20544000 Y=0.79456000 Z=0.05489000 MULT= 6 ISPLIT=15 -3: X=0.41088000 Y=0.20544000 Z=0.55489000 -3: X=0.79456000 Y=0.20544000 Z=0.55489000 -3: X=0.20544000 Y=0.41088000 Z=0.05489000 -3: X=0.58912000 Y=0.79456000 Z=0.05489000 -3: X=0.79456000 Y=0.58912000 Z=0.55489000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.78922000 Y=0.21078000 Z=0.00932000 MULT= 6 ISPLIT=15 -4: X=0.57844000 Y=0.78922000 Z=0.50932000 -4: X=0.21078000 Y=0.78922000 Z=0.50932000 -4: X=0.78922000 Y=0.57844000 Z=0.00932000 -4: X=0.42156000 Y=0.21078000 Z=0.00932000 -4: X=0.21078000 Y=0.42156000 Z=0.50932000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53967000 Y=0.46033000 Z=0.41479000 MULT= 6 ISPLIT=15 -5: X=0.07934000 Y=0.53967000 Z=0.91479000 -5: X=0.46033000 Y=0.53967000 Z=0.91479000 -5: X=0.53967000 Y=0.07934000 Z=0.41479000 -5: X=0.92066000 Y=0.46033000 Z=0.41479000 -5: X=0.46033000 Y=0.92066000 Z=0.91479000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.54377000 Y=0.45623000 Z=0.14386000 MULT= 6 ISPLIT=15 -6: X=0.08754000 Y=0.54377000 Z=0.64386000 -6: X=0.45623000 Y=0.54377000 Z=0.64386000 -6: X=0.54377000 Y=0.08754000 Z=0.14386000 -6: X=0.91246000 Y=0.45623000 Z=0.14386000 -6: X=0.45623000 Y=0.91246000 Z=0.64386000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.35668000 MULT= 2 ISPLIT=15 -7: X=0.66666666 Y=0.33333333 Z=0.85668000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00615000 MULT= 2 ISPLIT=15 -8: X=0.00000000 Y=0.00000000 Z=0.50615000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.79452000 Y=0.20548000 Z=0.27911000 MULT= 6 ISPLIT=15 -9: X=0.58904000 Y=0.79452000 Z=0.77911000 -9: X=0.20548000 Y=0.79452000 Z=0.77911000 -9: X=0.79452000 Y=0.58904000 Z=0.27911000 -9: X=0.41096000 Y=0.20548000 Z=0.27911000 -9: X=0.20548000 Y=0.41096000 Z=0.77911000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.47822000 Y=0.52178000 Z=0.28831000 MULT= 6 ISPLIT=15 -10: X=0.95644000 Y=0.47822000 Z=0.78831000 -10: X=0.52178000 Y=0.47822000 Z=0.78831000 -10: X=0.47822000 Y=0.95644000 Z=0.28831000 -10: X=0.04356000 Y=0.52178000 Z=0.28831000 -10: X=0.52178000 Y=0.04356000 Z=0.78831000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.85805000 Y=0.14195000 Z=0.43680000 MULT= 6 ISPLIT=15 -11: X=0.71610000 Y=0.85805000 Z=0.93680000 -11: X=0.14195000 Y=0.85805000 Z=0.93680000 -11: X=0.85805000 Y=0.71610000 Z=0.43680000 -11: X=0.28390000 Y=0.14195000 Z=0.43680000 -11: X=0.14195000 Y=0.28390000 Z=0.93680000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33333333 Y=0.66666667 Z=0.13880000 MULT= 2 ISPLIT=15 -12: X=0.66666666 Y=0.33333333 Z=0.63880000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.89439000 Y=0.10561000 Z=0.13753000 MULT= 6 ISPLIT=15 -13: X=0.78878000 Y=0.89439000 Z=0.63753000 -13: X=0.10561000 Y=0.89439000 Z=0.63753000 -13: X=0.89439000 Y=0.78878000 Z=0.13753000 -13: X=0.21122000 Y=0.10561000 Z=0.13753000 -13: X=0.10561000 Y=0.21122000 Z=0.63753000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.00000000 Z=0.24900000 MULT= 2 ISPLIT=15 -14: X=0.00000000 Y=0.00000000 Z=0.74900000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000