# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb774209-0127-4cb8-b732-3e94a36b901e/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 NaAlCdF6 / Pnma (62) / materials id 555048](https://mdr.nims.go.jp/datasets/c6037d86-7ddb-4d4d-a4d7-f73566e34ca0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.472247760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.655622060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.985548509999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.914010750000000, 0.750000000000000, 0.176165220000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.414010750000000, 0.750000000000000, 0.323834780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.085989250000000, 0.250000000000000, 0.823834780000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.585989250000000, 0.250000000000000, 0.676165220000000 ] mass: 22.989769 - symbol: Al # 5 coordinates: [ 0.835855180000000, 0.750000000000000, 0.819106800000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.164144820000000, 0.250000000000000, 0.180893200000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.335855180000000, 0.750000000000000, 0.680893200000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.664144820000000, 0.250000000000000, 0.319106800000000 ] mass: 26.981539 - symbol: Cd # 9 coordinates: [ 0.379614650000000, 0.250000000000000, 0.000269670000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.879614650000000, 0.250000000000000, 0.499730330000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.620385350000000, 0.750000000000000, 0.999730330000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.120385350000000, 0.750000000000000, 0.500269670000000 ] mass: 112.411000 - symbol: F # 13 coordinates: [ 0.644719950000000, 0.250000000000000, 0.137600160000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.457765400000000, 0.750000000000000, 0.097939360000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.144719950000000, 0.250000000000000, 0.362399840000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.025102850000000, 0.250000000000000, 0.147183930000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.198523620000000, 0.250000000000000, 0.004486920000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.808701920000000, 0.250000000000000, 0.286647510000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.355280050000000, 0.750000000000000, 0.862399840000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.542234600000000, 0.250000000000000, 0.902060640000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.855280050000000, 0.750000000000000, 0.637600160000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.833911510000000, 0.250000000000000, 0.812100750000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.525102850000000, 0.250000000000000, 0.352816070000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.333911510000000, 0.250000000000000, 0.687899250000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.166088490000000, 0.750000000000000, 0.187899250000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.691298080000000, 0.750000000000000, 0.786647510000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.474897150000000, 0.750000000000000, 0.647183930000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.042234600000000, 0.250000000000000, 0.597939360000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.957765400000000, 0.750000000000000, 0.402060640000000 ] mass: 18.998403 - 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[ 0.000000000000000, 3.655622060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.985548509999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.914010750000000, 0.750000000000000, 0.176165220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.414010750000000, 0.750000000000000, 0.323834780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.085989250000000, 0.250000000000000, 0.823834780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.585989250000000, 0.250000000000000, 0.676165220000000 ] mass: 22.989769 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.835855180000000, 0.750000000000000, 0.819106800000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.164144820000000, 0.250000000000000, 0.180893200000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.335855180000000, 0.750000000000000, 0.680893200000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.664144820000000, 0.250000000000000, 0.319106800000000 ] mass: 26.981539 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.379614650000000, 0.250000000000000, 0.000269670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.879614650000000, 0.250000000000000, 0.499730330000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.620385350000000, 0.750000000000000, 0.999730330000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.120385350000000, 0.750000000000000, 0.500269670000000 ] mass: 112.411000 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.644719950000000, 0.250000000000000, 0.137600160000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.457765400000000, 0.750000000000000, 0.097939360000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.144719950000000, 0.250000000000000, 0.362399840000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.025102850000000, 0.250000000000000, 0.147183930000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.198523620000000, 0.250000000000000, 0.004486920000000 ] mass: 18.998403 reduced_to: 17 - 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symbol: F # 27 coordinates: [ 0.474897150000000, 0.750000000000000, 0.647183930000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.042234600000000, 0.250000000000000, 0.597939360000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.957765400000000, 0.750000000000000, 0.402060640000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.801476380000000, 0.750000000000000, 0.995513080000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.191298080000000, 0.750000000000000, 0.713352490000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.698523620000000, 0.250000000000000, 0.495513080000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.666088490000000, 0.750000000000000, 0.312100750000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.301476380000000, 0.750000000000000, 0.504486920000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.974897150000000, 0.750000000000000, 0.852816070000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.308701920000000, 0.250000000000000, 0.213352490000000 ] mass: 18.998403 reduced_to: 36supercell: lattice: - [ 12.472247760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.966866180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.985548509999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.914010750000000, 0.250000000000000, 0.176165220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.914010750000000, 0.583333333333333, 0.176165220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.914010750000000, 0.916666666666667, 0.176165220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.414010750000000, 0.250000000000000, 0.323834780000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.414010750000000, 0.583333333333333, 0.323834780000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.414010750000000, 0.916666666666667, 0.323834780000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.085989250000000, 0.083333333333333, 0.823834780000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.085989250000000, 0.416666666666667, 0.823834780000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.085989250000000, 0.750000000000000, 0.823834780000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.585989250000000, 0.083333333333333, 0.676165220000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.585989250000000, 0.416666666666667, 0.676165220000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.585989250000000, 0.750000000000000, 0.676165220000000 ] mass: 22.989769 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.835855180000000, 0.250000000000000, 0.819106800000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.835855180000000, 0.583333333333333, 0.819106800000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.835855180000000, 0.916666666666667, 0.819106800000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.164144820000000, 0.083333333333333, 0.180893200000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.164144820000000, 0.416666666666667, 0.180893200000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 18 coordinates: [ 0.164144820000000, 0.750000000000000, 0.180893200000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 19 coordinates: [ 0.335855180000000, 0.250000000000000, 0.680893200000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.335855180000000, 0.583333333333333, 0.680893200000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.335855180000000, 0.916666666666667, 0.680893200000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.664144820000000, 0.083333333333333, 0.319106800000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.664144820000000, 0.416666666666667, 0.319106800000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 24 coordinates: [ 0.664144820000000, 0.750000000000000, 0.319106800000000 ] mass: 26.981539 reduced_to: 22 - symbol: Cd # 25 coordinates: [ 0.379614650000000, 0.083333333333333, 0.000269670000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.379614650000000, 0.416666666666667, 0.000269670000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.379614650000000, 0.750000000000000, 0.000269670000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.879614650000000, 0.083333333333333, 0.499730330000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.879614650000000, 0.416666666666667, 0.499730330000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 30 coordinates: [ 0.879614650000000, 0.750000000000000, 0.499730330000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 31 coordinates: [ 0.620385350000000, 0.250000000000000, 0.999730330000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.620385350000000, 0.583333333333333, 0.999730330000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 33 coordinates: [ 0.620385350000000, 0.916666666666667, 0.999730330000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 34 coordinates: [ 0.120385350000000, 0.250000000000000, 0.500269670000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.120385350000000, 0.583333333333333, 0.500269670000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 36 coordinates: [ 0.120385350000000, 0.916666666666667, 0.500269670000000 ] mass: 112.411000 reduced_to: 34 - symbol: F # 37 coordinates: [ 0.644719950000000, 0.083333333333333, 0.137600160000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.644719950000000, 0.416666666666667, 0.137600160000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.644719950000000, 0.750000000000000, 0.137600160000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.457765400000000, 0.250000000000000, 0.097939360000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.457765400000000, 0.583333333333333, 0.097939360000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 42 coordinates: [ 0.457765400000000, 0.916666666666667, 0.097939360000000 ] mass: 18.998403 reduced_to: 40 - 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symbol: F # 70 coordinates: [ 0.333911510000000, 0.083333333333333, 0.687899250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.333911510000000, 0.416666666666667, 0.687899250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 72 coordinates: [ 0.333911510000000, 0.750000000000000, 0.687899250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 73 coordinates: [ 0.166088490000000, 0.250000000000000, 0.187899250000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.166088490000000, 0.583333333333333, 0.187899250000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.166088490000000, 0.916666666666667, 0.187899250000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.691298080000000, 0.250000000000000, 0.786647510000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.691298080000000, 0.583333333333333, 0.786647510000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 78 coordinates: [ 0.691298080000000, 0.916666666666667, 0.786647510000000 ] mass: 18.998403 reduced_to: 76 - 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