# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b51c44e1-1112-4eaf-80fc-2f51d087a848/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 CsK4TlO4 / Pbca (61) / materials id 562074](https://mdr.nims.go.jp/datasets/c3e5b810-30f2-4c88-b120-4cbc48d632d2) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.887098390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.409491400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.024353639999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.418333670000000, 0.499088080000000, 0.159398490000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.581666330000000, 0.500911920000000, 0.840601510000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.081666330000000, 0.999088080000000, 0.159398490000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.918333670000000, 0.499088080000000, 0.340601510000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.918333670000000, 0.000911920000000, 0.840601510000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.581666330000000, 0.999088080000000, 0.340601510000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.081666330000000, 0.500911920000000, 0.659398490000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.418333670000000, 0.000911920000000, 0.659398490000000 ] mass: 132.905452 - symbol: K # 9 coordinates: [ 0.415785010000000, 0.248639620000000, 0.078090400000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.909159520000000, 0.325838840000000, 0.672303770000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.090840480000000, 0.674161160000000, 0.327696230000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.912508030000000, 0.933678020000000, 0.558000990000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.409555730000000, 0.644162180000000, 0.698757650000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.912508030000000, 0.566321980000000, 0.058000990000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.412508030000000, 0.933678020000000, 0.941999010000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.090444270000000, 0.355837820000000, 0.198757650000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.584214990000000, 0.751360380000000, 0.921909600000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.909159520000000, 0.174161160000000, 0.172303770000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.590840480000000, 0.674161160000000, 0.172303770000000 ] mass: 39.098300 - 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symbol: K # 30 coordinates: [ 0.090444270000000, 0.144162180000000, 0.698757650000000 ] mass: 39.098300 - symbol: K # 31 coordinates: [ 0.409159520000000, 0.174161160000000, 0.327696230000000 ] mass: 39.098300 - symbol: K # 32 coordinates: [ 0.584214990000000, 0.748639620000000, 0.421909600000000 ] mass: 39.098300 - symbol: K # 33 coordinates: [ 0.590444270000000, 0.355837820000000, 0.301242350000000 ] mass: 39.098300 - symbol: K # 34 coordinates: [ 0.084214990000000, 0.748639620000000, 0.078090400000000 ] mass: 39.098300 - symbol: K # 35 coordinates: [ 0.915785010000000, 0.251360380000000, 0.921909600000000 ] mass: 39.098300 - symbol: K # 36 coordinates: [ 0.915785010000000, 0.248639620000000, 0.421909600000000 ] mass: 39.098300 - symbol: K # 37 coordinates: [ 0.909555730000000, 0.644162180000000, 0.801242350000000 ] mass: 39.098300 - symbol: K # 38 coordinates: [ 0.587491970000000, 0.066321980000000, 0.058000990000000 ] mass: 39.098300 - symbol: K # 39 coordinates: [ 0.590840480000000, 0.825838840000000, 0.672303770000000 ] mass: 39.098300 - 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symbol: O # 80 coordinates: [ 0.218900590000000, 0.867680090000000, 0.636843710000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.145199029166186, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.046708255759873, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083164553367211 ] # c*unit_cell: lattice: - [ 6.887098390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.409491400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.024353639999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.418333670000000, 0.499088080000000, 0.159398490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.581666330000000, 0.500911920000000, 0.840601510000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.081666330000000, 0.999088080000000, 0.159398490000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.918333670000000, 0.499088080000000, 0.340601510000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.918333670000000, 0.000911920000000, 0.840601510000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.581666330000000, 0.999088080000000, 0.340601510000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.081666330000000, 0.500911920000000, 0.659398490000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.418333670000000, 0.000911920000000, 0.659398490000000 ] mass: 132.905452 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.415785010000000, 0.248639620000000, 0.078090400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.909159520000000, 0.325838840000000, 0.672303770000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.090840480000000, 0.674161160000000, 0.327696230000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.912508030000000, 0.933678020000000, 0.558000990000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.409555730000000, 0.644162180000000, 0.698757650000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.912508030000000, 0.566321980000000, 0.058000990000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.412508030000000, 0.933678020000000, 0.941999010000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.090444270000000, 0.355837820000000, 0.198757650000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.584214990000000, 0.751360380000000, 0.921909600000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.909159520000000, 0.174161160000000, 0.172303770000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.590840480000000, 0.674161160000000, 0.172303770000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.409159520000000, 0.325838840000000, 0.827696230000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.415785010000000, 0.251360380000000, 0.578090400000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.087491970000000, 0.066321980000000, 0.441999010000000 ] mass: 39.098300 reduced_to: 22 - 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symbol: K # 32 coordinates: [ 0.584214990000000, 0.748639620000000, 0.421909600000000 ] mass: 39.098300 reduced_to: 32 - symbol: K # 33 coordinates: [ 0.590444270000000, 0.355837820000000, 0.301242350000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.084214990000000, 0.748639620000000, 0.078090400000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.915785010000000, 0.251360380000000, 0.921909600000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.915785010000000, 0.248639620000000, 0.421909600000000 ] mass: 39.098300 reduced_to: 36 - symbol: K # 37 coordinates: [ 0.909555730000000, 0.644162180000000, 0.801242350000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.587491970000000, 0.066321980000000, 0.058000990000000 ] mass: 39.098300 reduced_to: 38 - symbol: K # 39 coordinates: [ 0.590840480000000, 0.825838840000000, 0.672303770000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.412508030000000, 0.566321980000000, 0.441999010000000 ] mass: 39.098300 reduced_to: 40 - symbol: Tl # 41 coordinates: [ 0.809709680000000, 0.626816990000000, 0.537317230000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 42 coordinates: [ 0.690290320000000, 0.126816990000000, 0.537317230000000 ] mass: 204.383300 reduced_to: 42 - symbol: Tl # 43 coordinates: [ 0.190290320000000, 0.126816990000000, 0.962682770000000 ] mass: 204.383300 reduced_to: 43 - symbol: Tl # 44 coordinates: [ 0.809709680000000, 0.873183010000000, 0.037317230000000 ] mass: 204.383300 reduced_to: 44 - symbol: Tl # 45 coordinates: [ 0.309709680000000, 0.873183010000000, 0.462682770000000 ] mass: 204.383300 reduced_to: 45 - symbol: Tl # 46 coordinates: [ 0.309709680000000, 0.626816990000000, 0.962682770000000 ] mass: 204.383300 reduced_to: 46 - symbol: Tl # 47 coordinates: [ 0.690290320000000, 0.373183010000000, 0.037317230000000 ] mass: 204.383300 reduced_to: 47 - symbol: Tl # 48 coordinates: [ 0.190290320000000, 0.373183010000000, 0.462682770000000 ] mass: 204.383300 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.332718820000000, 0.450585660000000, 0.377503690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.218086050000000, 0.788026700000000, 0.373470480000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.718900590000000, 0.867680090000000, 0.863156290000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.374842000000000, 0.123569070000000, 0.543866040000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.281099410000000, 0.132319910000000, 0.136843710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.281913950000000, 0.288026700000000, 0.373470480000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.781913950000000, 0.211973300000000, 0.626529520000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.718086050000000, 0.711973300000000, 0.626529520000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.167281180000000, 0.950585660000000, 0.377503690000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.167281180000000, 0.549414340000000, 0.877503690000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.667281180000000, 0.549414340000000, 0.622496310000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.374842000000000, 0.376430930000000, 0.043866040000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.218086050000000, 0.711973300000000, 0.873470480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.332718820000000, 0.049414340000000, 0.877503690000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.281099410000000, 0.367680090000000, 0.636843710000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.874842000000000, 0.376430930000000, 0.456133960000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.718900590000000, 0.632319910000000, 0.363156290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.218900590000000, 0.632319910000000, 0.136843710000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.832718820000000, 0.049414340000000, 0.622496310000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.874842000000000, 0.123569070000000, 0.956133960000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.625158000000000, 0.623569070000000, 0.956133960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.667281180000000, 0.950585660000000, 0.122496310000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.125158000000000, 0.876430930000000, 0.043866040000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.781099410000000, 0.132319910000000, 0.363156290000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.625158000000000, 0.876430930000000, 0.456133960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.281913950000000, 0.211973300000000, 0.873470480000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.781099410000000, 0.367680090000000, 0.863156290000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.781913950000000, 0.288026700000000, 0.126529520000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.125158000000000, 0.623569070000000, 0.543866040000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.832718820000000, 0.450585660000000, 0.122496310000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.718086050000000, 0.788026700000000, 0.126529520000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.218900590000000, 0.867680090000000, 0.636843710000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 6.887098390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.409491400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.024353639999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.418333670000000, 0.499088080000000, 0.159398490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.581666330000000, 0.500911920000000, 0.840601510000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.081666330000000, 0.999088080000000, 0.159398490000000 ] mass: 132.905452 reduced_to: 3 - 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