###################################################################################### # Input+Output Basireps: Space Group Pm-3m (221) - Space Group P21/n (14) # T = 10 K (P21/n) ###################################################################################### # High Symmetry Structure input: # Space Group ITA number 221 # Lattice parameters 3.811 3.811 3.811 90 90 90 # Number of independent atoms in the asymmetric unit 3 # [atom type] [number] [WP] [x] [y] [z] Pr 1 1b 0.5 0.5 0.5 Ni 1 1a 0.0 0.0 0.0 O 1 3d 0.5 0.0 0.0 ###################################################################################### # Low Symmetry Structure input: # Space Group ITA number 14 # Lattice parameters 5.411391 5.382161 7.611413 90.000000 90.071526 90.000000 # Number of independent atoms in the asymmetric unit 6 # [atom type] [number] [WP] [x] [y] [z] Pr 1 4e 0.49461 0.03269 0.25097 Ni 1 2d 0.0 0 0 Ni 2 2c 0.0 0 0.5 O 1 4e 0.57035 0.49260 0.25284 O 2 4e 0.21446 0.27844 0.03648 O 3 4e 0.72189 0.21382 0.96348 ###################################################################################### # Maximum Delta = 1 ###################################################################################### # Transformation matrix from high-symmetry setting to low-symmetry one: [ 1 1 0 ] [ 0] [ -1 1 0 ] [ 0] [ 0 0 2 ] [ 0] ###################################################################################### # Please check that the structures are given in a non-standard (P21/n) setting. ###################################################################################### # Bilbao Crystallographic Server output to .pcr file: P121/N1 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Pr1 PR 0.000000 0.500000 0.250000 0.500000 1.000000 0 0 0 1 0.00 0.00 0.00 0.00 0.00 Ni1 NI 0.000000 0.000000 0.000000 0.500000 0.500000 0 0 0 1 0.00 0.00 0.00 0.00 0.00 Ni1_2 NI -0.500000 0.500000 0.000000 0.500000 0.500000 0 0 0 1 0.00 0.00 0.00 0.00 0.00 O1 O -0.750000 0.250000 0.000000 0.500000 1.000000 0 0 0 1 0.00 0.00 0.00 0.00 0.00 O1_2 O -0.500000 0.500000 -0.250000 0.500000 1.000000 0 0 0 1 0.00 0.00 0.00 0.00 0.00 O1_3 O -0.250000 0.250000 0.000000 0.500000 1.000000 0 0 0 1 0.00 0.00 0.00 0.00 0.00 ! Polarisation Vectors of Symmetry Modes for each atom V_MODES 30 ! Nm Atm Irrep Vx Vy Vz Coeff 1 O1 R1+ 0.037874 0.037874 0.000000 1.00 1 O1_2 R1+ 0.000000 0.000000 0.037874 1.00 1 O1_3 R1+ -0.037874 0.037874 0.000000 1.00 2 O1 R3+ 0.026781 0.026781 0.000000 1.00 2 O1_2 R3+ 0.000000 0.000000 -0.053562 1.00 2 O1_3 R3+ -0.026781 0.026781 0.000000 1.00 3 O1 R4+ 0.000000 0.000000 -0.032800 1.00 3 O1_2 R4+ 0.065600 0.000000 0.000000 1.00 3 O1_3 R4+ 0.000000 0.000000 0.032800 1.00 4 Pr1 R5+ 0.092772 0.000000 0.000000 1.00 5 Pr1 R5+ 0.000000 0.000000 -0.065600 1.00 6 O1 R5+ 0.046386 -0.046386 0.000000 1.00 6 O1_2 R5+ 0.000000 0.000000 0.000000 1.00 6 O1_3 R5+ -0.046386 -0.046386 0.000000 1.00 7 O1 R5+ 0.000000 0.000000 -0.032800 1.00 7 O1_2 R5+ -0.065600 0.000000 0.000000 1.00 7 O1_3 R5+ 0.000000 0.000000 0.032800 1.00 8 Pr1 X5+ 0.000000 0.092772 0.000000 1.00 9 O1 X5+ 0.000000 0.000000 0.000000 1.00 9 O1_2 X5+ 0.000000 0.092772 0.000000 1.00 9 O1_3 X5+ 0.000000 0.000000 0.000000 1.00 10 O1 M2+ 0.046386 0.046386 0.000000 1.00 10 O1_2 M2+ 0.000000 0.000000 0.000000 1.00 10 O1_3 M2+ 0.046386 -0.046386 0.000000 1.00 11 O1 M3+ -0.046386 0.046386 0.000000 1.00 11 O1_2 M3+ 0.000000 0.000000 0.000000 1.00 11 O1_3 M3+ -0.046386 -0.046386 0.000000 1.00 12 O1 M5+ 0.000000 0.000000 0.046386 1.00 12 O1_2 M5+ 0.000000 0.000000 0.000000 1.00 12 O1_3 M5+ 0.000000 0.000000 0.046386 1.00 !Amplitudes of Symmetry Modes A_MODES 12 2 A1_R1+ -0.091753 1.00 A2_R3+ -0.011856 1.00 A3_R4+ -1.092614 1.00 A4_R5+ 0.058100 1.00 A5_R5+ 0.014788 1.00 A6_R5+ 0.001671 1.00 A7_R5+ -0.020199 1.00 A8_X5+ 0.352370 1.00 A9_X5+ 0.079766 1.00 A10_M2+ 0.005228 1.00 A11_M3+ 0.691320 1.00 A12_M5+ -0.000430 1.00