# This file was generated by ISODISTORT, version 6.3.4 # Harold T. Stokes, Branton J. Campbell, David Tanner, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA # # Space Group: 221 Pm-3m Oh-1 # Default space-group preferences: monoclinic axes a(b)c, monoclinic cell choice 1, orthorhombic axes abc, origin choice 2, hexagonal axes, SSG standard setting # Lattice parameters: a=3.99000, b=3.99000, c=3.99000, alpha=90.00000, beta=90.00000, gamma=90.00000 # K1 1b (1/2,1/2,1/2), occ=0.25000 # Li1 1a (0,0,0) # O1 3d (1/2,0,0) # k point: X, k10 (0,1/2,0) # IR: X5-, k10t10 # P6 (a,-a;a,-a;a,-a) 167 R-3c, basis={(2,-2,0),(0,2,-2),(2,2,2)}, origin=(1/2,1/2,1/2), s=8, i=32, k-active= (0,1/2,0),(1/2,0,0),(0,0,1/2) # Order parameter values: # Pm-3m[0,1/2,0]X5-(a,-a;a,-a;a,-a) 167 R-3c s=8 i=32 # [Li1:a:dsp]T1u(a): 0.00000 # [O1:d:dsp]A2u(a): 0.00000 # [O1:d:dsp]Eu(a): 0.00000 # Pm-3m[0,0,0]GM1+(a) 221 Pm-3m s=1 i=1 # [K1:b:occ]A1g(a): 0.00000 # [Li1:a:occ]A1g(a): 0.00000 # strain(a): 0.00000 # Pm-3m[0,0,0]GM5+(a,a,a) 166 R-3m s=1 i=4 # strain(a): 0.00000 # Pm-3m[0,1/2,0]X4-(a;a;a) 223 Pm-3n s=8 i=8 # [O1:d:dsp]Eu(a): 0.00000 # Pm-3m[1/2,1/2,0]M1+(a;a;a) 229 Im-3m s=4 i=4 # [O1:d:dsp]A2u(a): 0.00000 # [Li1:a:occ]A1g(a): 0.00000 # Pm-3m[1/2,1/2,0]M4+(a;a;a) 229 Im-3m s=4 i=4 # [O1:d:dsp]Eu(a): 0.00000 # [K1:b:occ]A1g(a): 0.00000 # Pm-3m[1/2,1/2,0]M5+(a,-a;a,-a;a,-a) 166 R-3m s=4 i=16 # [O1:d:dsp]Eu(a): 0.00000 # # WARNING: space-group symmetry of distorted phase is # not equal to the space-group symmetry of the isotropy subgroup. # This is probably due to all modes associated with the primary order # parameter having zero amplitude. data_isodistort-output _cell_length_a 11.28542 _cell_length_b 11.28542 _cell_length_c 13.82177 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _symmetry_space_group_name_H-M "R -3 2/c (hexagonal axes)" _symmetry_Int_Tables_number 167 _space_group.reference_setting '167:-R 3 2"c' _space_group.transform_Pp_abc a,b,c;0,0,0 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z+1/2 5 -x,-x+y,-z+1/2 6 x-y,-y,-z+1/2 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z+1/2 11 x,x-y,z+1/2 12 -x+y,y,z+1/2 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 y+1/3,x+2/3,-z+1/6 17 -x+1/3,-x+y+2/3,-z+1/6 18 x-y+1/3,-y+2/3,-z+1/6 19 -x+1/3,-y+2/3,-z+2/3 20 y+1/3,-x+y+2/3,-z+2/3 21 x-y+1/3,x+2/3,-z+2/3 22 -y+1/3,-x+2/3,z+1/6 23 x+1/3,x-y+2/3,z+1/6 24 -x+y+1/3,y+2/3,z+1/6 25 x+2/3,y+1/3,z+1/3 26 -y+2/3,x-y+1/3,z+1/3 27 -x+y+2/3,-x+1/3,z+1/3 28 y+2/3,x+1/3,-z+5/6 29 -x+2/3,-x+y+1/3,-z+5/6 30 x-y+2/3,-y+1/3,-z+5/6 31 -x+2/3,-y+1/3,-z+1/3 32 y+2/3,-x+y+1/3,-z+1/3 33 x-y+2/3,x+1/3,-z+1/3 34 -y+2/3,-x+1/3,z+5/6 35 x+2/3,x-y+1/3,z+5/6 36 -x+y+2/3,y+1/3,z+5/6 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K1_1 K 6 b 0.00000 0.00000 0.00000 0.25000 K1_2 K 18 d 0.50000 0.00000 0.00000 0.25000 Li1_1 Li 6 a 0.00000 0.00000 0.25000 1.00000 Li1_2 Li 18 e 0.50000 0.00000 0.25000 1.00000 O1_1 O 36 f 0.50000 0.25000 0.00000 1.00000 O1_2 O 36 f 0.33333 0.41667 0.16667 1.00000 _iso_displacivemode_number 7 loop_ _iso_displacivemode_ID _iso_displacivemode_label _iso_displacivemode_value 1 Pm-3m[0,1/2,0]X5-(a,-a;a,-a;a,-a)[Li1:a:dsp]T1u(a) 0.00000 2 Pm-3m[0,1/2,0]X5-(a,-a;a,-a;a,-a)[O1:d:dsp]A2u(a) 0.00000 3 Pm-3m[0,1/2,0]X5-(a,-a;a,-a;a,-a)[O1:d:dsp]Eu(a) 0.00000 4 Pm-3m[0,1/2,0]X4-(a;a;a)[O1:d:dsp]Eu(a) 0.00000 5 Pm-3m[1/2,1/2,0]M1+(a;a;a)[O1:d:dsp]A2u(a) 0.00000 6 Pm-3m[1/2,1/2,0]M4+(a;a;a)[O1:d:dsp]Eu(a) 0.00000 7 Pm-3m[1/2,1/2,0]M5+(a,-a;a,-a;a,-a)[O1:d:dsp]Eu(a) 0.00000 loop_ _iso_displacivemodenorm_ID _iso_displacivemodenorm_value 1 0.03617 2 0.02412 3 0.01809 4 0.01809 5 0.02412 6 0.01809 7 0.01809 loop_ _iso_deltacoordinate_ID _iso_deltacoordinate_label _iso_deltacoordinate_value 1 Li1_2_dx 0.00000 2 O1_1_dx 0.00000 3 O1_1_dy 0.00000 4 O1_1_dz 0.00000 5 O1_2_dx 0.00000 6 O1_2_dy 0.00000 7 O1_2_dz 0.00000 loop_ _iso_coordinate_label _iso_coordinate_formula K1_1_x "0" K1_1_y "0" K1_1_z "0" K1_2_x "1/2" K1_2_y "0" K1_2_z "0" Li1_1_x "0" Li1_1_y "0" Li1_1_z "1/4" Li1_2_x "1/2 + Li1_2_dx" Li1_2_y "0" Li1_2_z "1/4" O1_1_x "1/2 + O1_1_dx" O1_1_y "1/4 + O1_1_dy" O1_1_z "0 + O1_1_dz" O1_2_x "1/3 + O1_2_dx" O1_2_y " 0.41667 + O1_2_dy" O1_2_z "1/6 + O1_2_dz" # matrix conversion: deltacoords(lattice units) = matrix.(modeamplitudes*modenormfactors) # Square matrix with _iso_displacivemode_number rows and columns loop_ _iso_displacivemodematrix_row _iso_displacivemodematrix_col _iso_displacivemodematrix_value 1 1 -1.00000 2 5 -1.00000 2 6 0.66667 2 7 0.66667 3 3 1.00000 3 4 1.00000 3 5 -0.50000 3 6 0.33333 3 7 0.33333 4 5 -0.50000 4 6 -0.66667 4 7 -0.66667 5 2 1.00000 5 3 -0.66667 5 4 0.66667 6 2 0.50000 6 3 -0.33333 6 4 0.33333 6 6 1.00000 6 7 -1.00000 7 2 0.50000 7 3 0.66667 7 4 -0.66667 _iso_magneticmode_number 0 _iso_rotationalmode_number 0 _iso_occupancymode_number 4 loop_ _iso_occupancymode_ID _iso_occupancymode_label _iso_occupancymode_value 1 Pm-3m[0,0,0]GM1+(a)[K1:b:occ]A1g(a) 0.00000 2 Pm-3m[1/2,1/2,0]M4+(a;a;a)[K1:b:occ]A1g(a) 0.00000 3 Pm-3m[0,0,0]GM1+(a)[Li1:a:occ]A1g(a) 0.00000 4 Pm-3m[1/2,1/2,0]M1+(a;a;a)[Li1:a:occ]A1g(a) 0.00000 loop_ _iso_occupancymodenorm_ID _iso_occupancymodenorm_value 1 0.35355 2 0.61237 3 0.35355 4 0.61237 loop_ _iso_deltaoccupancy_ID _iso_deltaoccupancy_label _iso_deltaoccupancy_value 1 K1_1_do 0.00000 2 K1_2_do 0.00000 3 Li1_1_do 0.00000 4 Li1_2_do 0.00000 loop_ _iso_occupancy_label _iso_occupancy_formula K1_1_occ " 0.25000 + K1_1_do" K1_2_occ " 0.25000 + K1_2_do" Li1_1_occ "1 + Li1_1_do" Li1_2_occ "1 + Li1_2_do" O1_1_occ "1" O1_2_occ "1" # matrix conversion: deltaoccupancy = matrix.(modeamplitudes*modenormfactors) # Square matrix with _iso_occupancymode_number rows and columns loop_ _iso_occupancymodematrix_row _iso_occupancymodematrix_col _iso_occupancymodematrix_value 1 1 1.00000 1 2 1.00000 2 1 1.00000 2 2 -0.33333 3 3 1.00000 3 4 1.00000 4 3 1.00000 4 4 -0.33333 _iso_strainmode_number 2 loop_ _iso_strainmode_ID _iso_strainmode_label _iso_strainmode_value 1 Pm-3m[0,0,0]GM1+(a)strain(a) 0.00000 2 Pm-3m[0,0,0]GM5+(a,a,a)strain(a) 0.00000 loop_ _iso_strain_ID _iso_strain_label _iso_strain_value 1 E_1 0.00000 2 E_2 0.00000 3 E_3 0.00000 4 E_4 0.00000 5 E_5 0.00000 6 E_6 0.00000 # matrix conversion: strains(parent) = matrix * modeamplitudes # Rectangular matrix with 6 rows and _iso_strainmode_number columns loop_ _iso_strainmodematrix_row _iso_strainmodematrix_col _iso_strainmodematrix_value 1 1 1.00000 2 1 1.00000 3 1 1.00000 4 2 1.00000 5 2 1.00000 6 2 1.00000 # end of structure file