# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54e1bda2-cf56-4921-91aa-fbbdc45708fb/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 NaMgF3 / Pm-3m (221) / materials id 560399](https://mdr.nims.go.jp/datasets/79126c58-d270-4363-9fc8-528be745a05d) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.906204920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.906204920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.906204920000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.256002954396975, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.256002954396975, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.256002954396975 ] # c*unit_cell: lattice: - [ 3.906204920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.906204920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.906204920000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5supercell: lattice: - [ 11.718614759999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.718614759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.718614759999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: F # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - 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symbol: F # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.139091590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.139091590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.139091590000000 ]- # 2 (Mg) - [ 1.911139130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.911139130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.911139130000000 ]- # 3 (F) - [ -0.886982770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.886982770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.276265190000000 ]- # 4 (F) - [ -0.886982770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.276265190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.886982770000000 ]- # 5 (F) - [ -1.276265190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.886982770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.886982770000000 ]dielectric_constant: - [ 1.951158160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.951158160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.951158160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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