# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ee0e1c0-03fb-47f4-8ff1-7e667b3645bd/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 RbPb2Br5 / I4/mcm (140) / materials id 23043](https://mdr.nims.go.jp/datasets/fa07751d-9290-4ece-86aa-5abcc70f1eea) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.161806980000000, 4.161806980000000, 7.294576870000000 ] # a - [ 4.161806980000000, -4.161806980000000, 7.294576870000000 ] # b - [ 4.161806980000000, 4.161806980000000, -7.294576870000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.480639780000000, 0.980639780000000, 0.193387100000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.212747320000000, 0.712747320000000, 0.193387100000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.519360220000000, 0.019360220000000, 0.806612900000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.712747320000000, 0.519360220000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.019360220000000, 0.212747320000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.287252680000000, 0.480639780000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.787252680000000, 0.287252680000000, 0.806612900000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.980639780000000, 0.787252680000000, 0.500000000000000 ] mass: 79.904000 - symbol: Rb # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Pb # 13 coordinates: [ 0.338444280000000, 0.161555720000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.161555720000000, 0.661555720000000, 0.823111440000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.661555720000000, 0.838444280000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.838444280000000, 0.338444280000000, 0.176888560000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.120140122404235, 0.068544071700214 ] # a* - [ 0.120140122404235, 0.000000000000000, 0.068544071700214 ] # b* - [ 0.120140122404235, 0.120140122404235, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.323613959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.323613959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.589153740000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.846693550000000, 0.346693550000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.346693550000000, 0.846693550000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.653306450000000, 0.153306450000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.153306450000000, 0.346693550000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.846693550000000, 0.653306450000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.346693550000000, 0.153306450000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.153306450000000, 0.653306450000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.653306450000000, 0.846693550000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.346693550000000, 0.846693550000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.846693550000000, 0.346693550000000, 0.866053770000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 15 coordinates: [ 0.153306450000000, 0.653306450000000, 0.866053770000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 16 coordinates: [ 0.653306450000000, 0.846693550000000, 0.866053770000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 17 coordinates: [ 0.346693550000000, 0.153306450000000, 0.866053770000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 18 coordinates: [ 0.846693550000000, 0.653306450000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 19 coordinates: [ 0.653306450000000, 0.153306450000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 20 coordinates: [ 0.153306450000000, 0.346693550000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 10 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Pb # 25 coordinates: [ 0.661555720000000, 0.838444280000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.161555720000000, 0.661555720000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.338444280000000, 0.161555720000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.838444280000000, 0.338444280000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.161555720000000, 0.338444280000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.661555720000000, 0.161555720000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 31 coordinates: [ 0.838444280000000, 0.661555720000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 32 coordinates: [ 0.338444280000000, 0.838444280000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 28supercell: lattice: - [ 16.647227919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.647227919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.589153740000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.423346775000000, 0.173346775000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.923346775000000, 0.173346775000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.423346775000000, 0.673346775000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.923346775000000, 0.673346775000000, 0.133946230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.173346775000000, 0.423346775000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.673346775000000, 0.423346775000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.173346775000000, 0.923346775000000, 0.366053770000000 ] mass: 79.904000 reduced_to: 5 - 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symbol: Br # 71 coordinates: [ 0.423346775000000, 0.826653225000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 72 coordinates: [ 0.923346775000000, 0.826653225000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 73 coordinates: [ 0.326653225000000, 0.076653225000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 74 coordinates: [ 0.826653225000000, 0.076653225000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 75 coordinates: [ 0.326653225000000, 0.576653225000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 76 coordinates: [ 0.826653225000000, 0.576653225000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 77 coordinates: [ 0.076653225000000, 0.173346775000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 78 coordinates: [ 0.576653225000000, 0.173346775000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 79 coordinates: [ 0.076653225000000, 0.673346775000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 80 coordinates: [ 0.576653225000000, 0.673346775000000, 0.633946230000000 ] mass: 79.904000 reduced_to: 37 - symbol: Rb # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Pb # 97 coordinates: [ 0.330777860000000, 0.419222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.830777860000000, 0.419222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.330777860000000, 0.919222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.830777860000000, 0.919222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.080777860000000, 0.330777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.580777860000000, 0.330777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.080777860000000, 0.830777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.580777860000000, 0.830777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.169222140000000, 0.080777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 106 coordinates: [ 0.669222140000000, 0.080777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 107 coordinates: [ 0.169222140000000, 0.580777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 108 coordinates: [ 0.669222140000000, 0.580777860000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 109 coordinates: [ 0.419222140000000, 0.169222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.919222140000000, 0.169222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.419222140000000, 0.669222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.919222140000000, 0.669222140000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.080777860000000, 0.169222140000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.580777860000000, 0.169222140000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.080777860000000, 0.669222140000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 116 coordinates: [ 0.580777860000000, 0.669222140000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 117 coordinates: [ 0.330777860000000, 0.080777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 118 coordinates: [ 0.830777860000000, 0.080777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 119 coordinates: [ 0.330777860000000, 0.580777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 120 coordinates: [ 0.830777860000000, 0.580777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 121 coordinates: [ 0.419222140000000, 0.330777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 122 coordinates: [ 0.919222140000000, 0.330777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 123 coordinates: [ 0.419222140000000, 0.830777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 124 coordinates: [ 0.919222140000000, 0.830777860000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - 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