# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8aa72e1-a3b8-46ee-bf6f-ec50968ca282/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 K2PtBr4 / P4/mmm (123) / materials id 27243](https://mdr.nims.go.jp/datasets/ada1477c-fc29-41bd-bff2-e05a64966a92) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.325310860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.325310860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.367035130000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Br # 3 coordinates: [ 0.765215380000000, 0.765215380000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.234784620000000, 0.234784620000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.765215380000000, 0.234784620000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.234784620000000, 0.765215380000000, 0.000000000000000 ] mass: 79.904000 - symbol: Pt # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.136512977962549, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136512977962549, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.228988311344315 ] # c*unit_cell: lattice: - [ 7.325310860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.325310860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.367035130000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.765215380000000, 0.765215380000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.234784620000000, 0.234784620000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.765215380000000, 0.234784620000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.234784620000000, 0.765215380000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Pt # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 7supercell: lattice: - [ 14.650621720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.650621720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.468140519999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - 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symbol: Br # 44 coordinates: [ 0.882607690000000, 0.882607690000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.382607690000000, 0.382607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.882607690000000, 0.382607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.382607690000000, 0.882607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.882607690000000, 0.882607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.117392310000000, 0.117392310000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.617392310000000, 0.117392310000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.117392310000000, 0.617392310000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.617392310000000, 0.617392310000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.117392310000000, 0.117392310000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.617392310000000, 0.117392310000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.117392310000000, 0.617392310000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.617392310000000, 0.617392310000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.117392310000000, 0.117392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.617392310000000, 0.117392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.117392310000000, 0.617392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.617392310000000, 0.617392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.117392310000000, 0.117392310000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - 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symbol: Br # 71 coordinates: [ 0.382607690000000, 0.617392310000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.882607690000000, 0.617392310000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.382607690000000, 0.117392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.882607690000000, 0.117392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.382607690000000, 0.617392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.882607690000000, 0.617392310000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.382607690000000, 0.117392310000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.882607690000000, 0.117392310000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.382607690000000, 0.617392310000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.882607690000000, 0.617392310000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 81 coordinates: [ 0.117392310000000, 0.382607690000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.617392310000000, 0.382607690000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.117392310000000, 0.882607690000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.617392310000000, 0.882607690000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.117392310000000, 0.382607690000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.617392310000000, 0.382607690000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.117392310000000, 0.882607690000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.617392310000000, 0.882607690000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.117392310000000, 0.382607690000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 90 coordinates: [ 0.617392310000000, 0.382607690000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.117392310000000, 0.882607690000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.617392310000000, 0.882607690000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.117392310000000, 0.382607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.617392310000000, 0.382607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.117392310000000, 0.882607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.617392310000000, 0.882607690000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97born_effective_charge:- # 1 (K) - [ 0.647003180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.639236320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.311594710000000 ]- # 2 (K) - [ 1.639236320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.647003180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.311594710000000 ]- # 3 (Br) - [ -0.735482780000000, -0.336649910000000, 0.000000000000000 ] - [ -0.336649910000000, -0.735482780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.544452340000000 ]- # 4 (Br) - [ -0.735482780000000, -0.336649910000000, 0.000000000000000 ] - [ -0.336649910000000, -0.735482780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.544452340000000 ]- # 5 (Br) - [ -0.735482780000000, 0.336649910000000, 0.000000000000000 ] - [ 0.336649910000000, -0.735482780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.544452340000000 ]- # 6 (Br) - [ -0.735482780000000, 0.336649910000000, 0.000000000000000 ] - [ 0.336649910000000, -0.735482780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.544452340000000 ]- # 7 (Pt) - [ 0.655691630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.655691630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.445380070000000 ]dielectric_constant: - [ 3.362592360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.362592360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.663118780000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0111879200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002976100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000423700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000048000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006497100000000, 0.0000000000000000, -0.0000020400000000 ] - [ 0.0001057200000000, 0.0000000000000000, 0.0000002500000000 ] - [ 0.0000149500000000, 0.0000000000000000, -0.0000000100000000 ] - [ 0.0000087200000000, 0.0000000000000000, 0.0000001900000000 ] - [ -0.0000713300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000297100000000, 0.0000000000000000, 0.0000000000000000 ] - 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