# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c55f8a6-120c-4ee2-9fa8-521abe98ed23/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Cd2P3Br / C2/c (15) / materials id 29245](https://mdr.nims.go.jp/datasets/56c77b4c-c560-43d1-b93b-f5fbff91e08e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.022629235000000, -4.521200120000000, -0.014520685000000 ] # a - [ 4.022629235000000, 4.521200120000000, -0.014520685000000 ] # b - [ -1.338253630000000, 0.000000000000000, 7.364084840000000 ] # c points: - symbol: P # 1 coordinates: [ 0.697198380000000, 0.302801620000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.302801620000000, 0.697198380000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.430279490000000, 0.337417630000000, 0.532777410000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.337417630000000, 0.430279490000000, 0.032777410000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.569720510000000, 0.662582370000000, 0.467222590000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.662582370000000, 0.569720510000000, 0.967222590000000 ] mass: 30.973762 - symbol: Br # 7 coordinates: [ 0.875028010000000, 0.124971990000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.124971990000000, 0.875028010000000, 0.750000000000000 ] mass: 79.904000 - symbol: Cd # 9 coordinates: [ 0.401021840000000, 0.103659800000000, 0.209983370000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.103659800000000, 0.401021840000000, 0.709983370000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.896340200000000, 0.598978160000000, 0.290016630000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.598978160000000, 0.896340200000000, 0.790016630000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.124378405444725, -0.110590105885426, 0.022602924354687 ] # a* - [ 0.124378405444725, 0.110590105885426, 0.022602924354687 ] # b* - [ 0.000490504844935, 0.000000000000000, 0.135883336711974 ] # c*unit_cell: lattice: - [ 8.045258470000000, 0.000000000000000, -0.029041370000000 ] # a - [ 0.000000000000000, 9.042400239999999, 0.000000000000000 ] # b - [ -1.338253630000000, 0.000000000000000, 7.364084840000000 ] # c points: - symbol: P # 1 coordinates: [ 0.500000000000000, 0.802801620000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.197198380000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.383848560000000, 0.953569070000000, 0.532777410000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.383848560000000, 0.046430930000000, 0.032777410000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.616151440000000, 0.046430930000000, 0.467222590000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.616151440000000, 0.953569070000000, 0.967222590000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.302801620000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.697198380000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 9 coordinates: [ 0.883848560000000, 0.453569070000000, 0.532777410000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 10 coordinates: [ 0.883848560000000, 0.546430930000000, 0.032777410000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 11 coordinates: [ 0.116151440000000, 0.546430930000000, 0.467222590000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 12 coordinates: [ 0.116151440000000, 0.453569070000000, 0.967222590000000 ] mass: 30.973762 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.124971990000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.875028010000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.624971990000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.375028010000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Cd # 17 coordinates: [ 0.252340820000000, 0.851318980000000, 0.209983370000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.252340820000000, 0.148681020000000, 0.709983370000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.247659180000000, 0.351318980000000, 0.290016630000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.247659180000000, 0.648681020000000, 0.790016630000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.752340820000000, 0.351318980000000, 0.209983370000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.752340820000000, 0.648681020000000, 0.709983370000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.747659180000000, 0.851318980000000, 0.290016630000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.747659180000000, 0.148681020000000, 0.790016630000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 16.090516940000001, 0.000000000000000, -0.058082740000000 ] # a - [ 0.000000000000000, 9.042400239999999, 0.000000000000000 ] # b - [ -2.676507260000000, 0.000000000000000, 14.728169680000001 ] # c points: - symbol: P # 1 coordinates: [ 0.250000000000000, 0.802801620000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.750000000000000, 0.802801620000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.250000000000000, 0.802801620000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.750000000000000, 0.802801620000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.250000000000000, 0.197198380000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.750000000000000, 0.197198380000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.250000000000000, 0.197198380000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.750000000000000, 0.197198380000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.191924280000000, 0.953569070000000, 0.266388705000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.691924280000000, 0.953569070000000, 0.266388705000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.191924280000000, 0.953569070000000, 0.766388705000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: P # 30 coordinates: [ 0.500000000000000, 0.697198380000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.697198380000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 32 coordinates: [ 0.500000000000000, 0.697198380000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 33 coordinates: [ 0.441924280000000, 0.453569070000000, 0.266388705000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 34 coordinates: [ 0.941924280000000, 0.453569070000000, 0.266388705000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 35 coordinates: [ 0.441924280000000, 0.453569070000000, 0.766388705000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 36 coordinates: [ 0.941924280000000, 0.453569070000000, 0.766388705000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 37 coordinates: [ 0.441924280000000, 0.546430930000000, 0.016388705000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 38 coordinates: [ 0.941924280000000, 0.546430930000000, 0.016388705000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 39 coordinates: [ 0.441924280000000, 0.546430930000000, 0.516388705000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 40 coordinates: [ 0.941924280000000, 0.546430930000000, 0.516388705000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 41 coordinates: [ 0.058075720000000, 0.546430930000000, 0.233611295000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 42 coordinates: [ 0.558075720000000, 0.546430930000000, 0.233611295000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 43 coordinates: [ 0.058075720000000, 0.546430930000000, 0.733611295000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 44 coordinates: [ 0.558075720000000, 0.546430930000000, 0.733611295000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 45 coordinates: [ 0.058075720000000, 0.453569070000000, 0.483611295000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 46 coordinates: [ 0.558075720000000, 0.453569070000000, 0.483611295000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 47 coordinates: [ 0.058075720000000, 0.453569070000000, 0.983611295000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 48 coordinates: [ 0.558075720000000, 0.453569070000000, 0.983611295000000 ] mass: 30.973762 reduced_to: 21 - symbol: Br # 49 coordinates: [ 0.000000000000000, 0.124971990000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.500000000000000, 0.124971990000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.000000000000000, 0.124971990000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.500000000000000, 0.124971990000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.875028010000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.500000000000000, 0.875028010000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.875028010000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.875028010000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.250000000000000, 0.624971990000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.750000000000000, 0.624971990000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.250000000000000, 0.624971990000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.750000000000000, 0.624971990000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.250000000000000, 0.375028010000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 62 coordinates: [ 0.750000000000000, 0.375028010000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 63 coordinates: [ 0.250000000000000, 0.375028010000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 64 coordinates: [ 0.750000000000000, 0.375028010000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Cd # 65 coordinates: [ 0.126170410000000, 0.851318980000000, 0.104991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.626170410000000, 0.851318980000000, 0.104991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.126170410000000, 0.851318980000000, 0.604991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.626170410000000, 0.851318980000000, 0.604991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.126170410000000, 0.148681020000000, 0.354991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.626170410000000, 0.148681020000000, 0.354991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.126170410000000, 0.148681020000000, 0.854991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.626170410000000, 0.148681020000000, 0.854991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.123829590000000, 0.351318980000000, 0.145008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.623829590000000, 0.351318980000000, 0.145008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.123829590000000, 0.351318980000000, 0.645008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.623829590000000, 0.351318980000000, 0.645008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.123829590000000, 0.648681020000000, 0.395008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.623829590000000, 0.648681020000000, 0.395008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.123829590000000, 0.648681020000000, 0.895008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.623829590000000, 0.648681020000000, 0.895008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.376170410000000, 0.351318980000000, 0.104991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.876170410000000, 0.351318980000000, 0.104991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.376170410000000, 0.351318980000000, 0.604991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 84 coordinates: [ 0.876170410000000, 0.351318980000000, 0.604991685000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 85 coordinates: [ 0.376170410000000, 0.648681020000000, 0.354991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 86 coordinates: [ 0.876170410000000, 0.648681020000000, 0.354991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 87 coordinates: [ 0.376170410000000, 0.648681020000000, 0.854991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 88 coordinates: [ 0.876170410000000, 0.648681020000000, 0.854991685000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 89 coordinates: [ 0.373829590000000, 0.851318980000000, 0.145008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 90 coordinates: [ 0.873829590000000, 0.851318980000000, 0.145008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 91 coordinates: [ 0.373829590000000, 0.851318980000000, 0.645008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 92 coordinates: [ 0.873829590000000, 0.851318980000000, 0.645008315000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 93 coordinates: [ 0.373829590000000, 0.148681020000000, 0.395008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 94 coordinates: [ 0.873829590000000, 0.148681020000000, 0.395008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 95 coordinates: [ 0.373829590000000, 0.148681020000000, 0.895008315000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 96 coordinates: [ 0.873829590000000, 0.148681020000000, 0.895008315000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (P) - [ -0.934578620000000, 0.000000000000000, 0.215340170000000 ] - [ -0.000000000000000, -0.554432790000000, 0.000000000000000 ] - [ 0.559724880000000, -0.000000000000000, -0.245814260000000 ]- # 2 (P) - [ -0.934578620000000, 0.000000000000000, 0.215340170000000 ] - [ -0.000000000000000, -0.554432790000000, 0.000000000000000 ] - [ 0.559724880000000, -0.000000000000000, -0.245814260000000 ]- # 3 (P) - [ -0.610890640000000, 0.273889830000000, -0.146234280000000 ] - [ 0.044445300000000, -0.824041740000000, -0.351066160000000 ] - [ -0.344286750000000, -0.111168820000000, -1.350932120000000 ]- # 4 (P) - [ -0.610890640000000, -0.273889830000000, -0.146234280000000 ] - [ -0.044445300000000, -0.824041740000000, 0.351066160000000 ] - [ -0.344286750000000, 0.111168820000000, -1.350932120000000 ]- # 5 (P) - [ -0.610890640000000, 0.273889830000000, -0.146234280000000 ] - [ 0.044445300000000, -0.824041740000000, -0.351066160000000 ] - [ -0.344286750000000, -0.111168820000000, -1.350932120000000 ]- # 6 (P) - [ -0.610890640000000, -0.273889830000000, -0.146234280000000 ] - [ -0.044445300000000, -0.824041740000000, 0.351066160000000 ] - [ -0.344286750000000, 0.111168820000000, -1.350932120000000 ]- # 7 (Br) - [ -2.423797510000000, 0.000000000000000, -0.207413840000000 ] - [ -0.000000000000000, -2.267571100000000, -0.000000000000000 ] - [ -0.098103010000000, 0.000000000000000, -1.276740500000000 ]- # 8 (Br) - [ -2.423797510000000, 0.000000000000000, -0.207413840000000 ] - [ -0.000000000000000, -2.267571100000000, -0.000000000000000 ] - [ -0.098103010000000, 0.000000000000000, -1.276740500000000 ]- # 9 (Cd) - [ 2.290078700000000, 0.165198390000000, 0.142271110000000 ] - [ 0.217502440000000, 2.235043680000000, 0.110299140000000 ] - [ 0.113475810000000, 0.056457580000000, 2.112209510000000 ]- # 10 (Cd) - [ 2.290078700000000, -0.165198390000000, 0.142271110000000 ] - [ -0.217502440000000, 2.235043680000000, -0.110299140000000 ] - [ 0.113475810000000, -0.056457580000000, 2.112209510000000 ]- # 11 (Cd) - [ 2.290078700000000, -0.165198390000000, 0.142271110000000 ] - [ -0.217502440000000, 2.235043680000000, -0.110299140000000 ] - [ 0.113475810000000, -0.056457580000000, 2.112209510000000 ]- # 12 (Cd) - [ 2.290078700000000, 0.165198390000000, 0.142271110000000 ] - [ 0.217502440000000, 2.235043680000000, 0.110299140000000 ] - [ 0.113475810000000, 0.056457580000000, 2.112209510000000 ]dielectric_constant: - [ 9.523939159999999, 0.000000000000000, 0.123498740000000 ] - [ 0.000000000000000, 9.368001220000000, 0.000000000000000 ] - 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