P LATTICE,NONEQUIV.ATOMS 9 92 P41212 MODE OF CALC=RELA unit=bohr 13.555006 13.555006 49.690349 90.000000 90.000000 90.000000 ATOM -1: X=0.15191000 Y=0.12289000 Z=0.43089000 MULT= 8 ISPLIT= 8 -1: X=0.37711000 Y=0.65191000 Z=0.68089000 -1: X=0.65191000 Y=0.37711000 Z=0.31911000 -1: X=0.84809000 Y=0.87711000 Z=0.93089000 -1: X=0.12289000 Y=0.15191000 Z=0.56911000 -1: X=0.62289000 Y=0.34809000 Z=0.18089000 -1: X=0.34809000 Y=0.62289000 Z=0.81911000 -1: X=0.87711000 Y=0.84809000 Z=0.06911000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12776000 Y=0.34635000 Z=0.18516000 MULT= 8 ISPLIT= 8 -2: X=0.15365000 Y=0.62776000 Z=0.43516000 -2: X=0.62776000 Y=0.15365000 Z=0.56484000 -2: X=0.87224000 Y=0.65365000 Z=0.68516000 -2: X=0.34635000 Y=0.12776000 Z=0.81484000 -2: X=0.84635000 Y=0.37224000 Z=0.93516000 -2: X=0.37224000 Y=0.84635000 Z=0.06484000 -2: X=0.65365000 Y=0.87224000 Z=0.31484000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38660000 Y=0.13250000 Z=0.25774000 MULT= 8 ISPLIT= 8 -3: X=0.36750000 Y=0.88660000 Z=0.50774000 -3: X=0.88660000 Y=0.36750000 Z=0.49226000 -3: X=0.61340000 Y=0.86750000 Z=0.75774000 -3: X=0.13250000 Y=0.38660000 Z=0.74226000 -3: X=0.63250000 Y=0.11340000 Z=0.00774000 -3: X=0.11340000 Y=0.63250000 Z=0.99226000 -3: X=0.86750000 Y=0.61340000 Z=0.24226000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.63530000 Y=0.63530000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.86470000 Y=0.13530000 Z=0.25000000 -4: X=0.13530000 Y=0.86470000 Z=0.75000000 -4: X=0.36470000 Y=0.36470000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.07523000 Y=0.38160000 Z=0.34714000 MULT= 8 ISPLIT= 8 -5: X=0.11840000 Y=0.57523000 Z=0.59714000 -5: X=0.57523000 Y=0.11840000 Z=0.40286000 -5: X=0.92477000 Y=0.61840000 Z=0.84714000 -5: X=0.38160000 Y=0.07523000 Z=0.65286000 -5: X=0.88160000 Y=0.42477000 Z=0.09714000 -5: X=0.42477000 Y=0.88160000 Z=0.90286000 -5: X=0.61840000 Y=0.92477000 Z=0.15286000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.11610000 Y=0.11610000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.38390000 Y=0.61610000 Z=0.25000000 -6: X=0.61610000 Y=0.38390000 Z=0.75000000 -6: X=0.88390000 Y=0.88390000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.36900000 Y=0.43091000 Z=0.09803000 MULT= 8 ISPLIT= 8 -7: X=0.06909000 Y=0.86900000 Z=0.34803000 -7: X=0.86900000 Y=0.06909000 Z=0.65197000 -7: X=0.63100000 Y=0.56909000 Z=0.59803000 -7: X=0.43091000 Y=0.36900000 Z=0.90197000 -7: X=0.93091000 Y=0.13100000 Z=0.84803000 -7: X=0.13100000 Y=0.93091000 Z=0.15197000 -7: X=0.56909000 Y=0.63100000 Z=0.40197000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12646000 Y=0.38430000 Z=0.04437000 MULT= 8 ISPLIT= 8 -8: X=0.11570000 Y=0.62646000 Z=0.29437000 -8: X=0.62646000 Y=0.11570000 Z=0.70563000 -8: X=0.87354000 Y=0.61570000 Z=0.54437000 -8: X=0.38430000 Y=0.12646000 Z=0.95563000 -8: X=0.88430000 Y=0.37354000 Z=0.79437000 -8: X=0.37354000 Y=0.88430000 Z=0.20563000 -8: X=0.61570000 Y=0.87354000 Z=0.45563000 Si NPT= 781 R0=.000100000 RMT= 2.04 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11640000 Y=0.12367000 Z=0.29955000 MULT= 8 ISPLIT= 8 -9: X=0.37633000 Y=0.61640000 Z=0.54955000 -9: X=0.61640000 Y=0.37633000 Z=0.45045000 -9: X=0.88360000 Y=0.87633000 Z=0.79955000 -9: X=0.12367000 Y=0.11640000 Z=0.70045000 -9: X=0.62367000 Y=0.38360000 Z=0.04955000 -9: X=0.38360000 Y=0.62367000 Z=0.95045000 -9: X=0.87633000 Y=0.88360000 Z=0.20045000 Si NPT= 781 R0=.000100000 RMT= 2.04 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000