# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3f6876d-dadf-4bb2-9dc5-0782bb360a6b/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 NaIO4 / I4_1/a (88) / materials id 27401](https://mdr.nims.go.jp/datasets/eb5302c5-c861-4cb2-9bbd-35951d29204f) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: - 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symbol: Na # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: I # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000701487, 0.187281477046309, 0.085273162043370 ] # a* - [ 0.187281477046309, 0.000000000701487, 0.085273162043370 ] # b* - [ 0.187281476344822, 0.187281477747796, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.339556350000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 5.339556350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.727019100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.235582330000000, 0.345154950000000, 0.166948260000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 22supercell: lattice: - [ 10.679112699999999, 0.000000040000000, 0.000000000000000 ] # a - [ -0.000000040000000, 10.679112699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.727019100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.117791165000000, 0.172577475000000, 0.166948260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.617791165000000, 0.172577475000000, 0.166948260000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 57 coordinates: [ 0.172577475000000, 0.382208835000000, 0.833051740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.672577475000000, 0.382208835000000, 0.833051740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.172577475000000, 0.882208835000000, 0.833051740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.672577475000000, 0.882208835000000, 0.833051740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.382208835000000, 0.077422525000000, 0.083051740000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.882208835000000, 0.077422525000000, 0.083051740000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.382208835000000, 0.577422525000000, 0.083051740000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.882208835000000, 0.577422525000000, 0.083051740000000 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.228600230000000, 0.213202070000000, 0.176855960000000 ] - [ 0.154248130000000, -1.179249750000000, -0.308716800000000 ] - [ 0.259484310000000, -0.256534570000000, -1.459638070000000 ]- # 2 (O) - [ -1.179249750000000, -0.154248130000000, 0.308716800000000 ] - [ -0.213202070000000, -1.228600230000000, 0.176855960000000 ] - [ 0.256534570000000, 0.259484310000000, -1.459638070000000 ]- # 3 (O) - [ -1.179249750000000, -0.154248130000000, -0.308716800000000 ] - [ -0.213202070000000, -1.228600230000000, -0.176855960000000 ] - [ -0.256534570000000, -0.259484310000000, -1.459638070000000 ]- # 4 (O) - [ -1.228600230000000, 0.213202070000000, -0.176855960000000 ] - [ 0.154248130000000, -1.179249750000000, 0.308716800000000 ] - [ -0.259484310000000, 0.256534570000000, -1.459638070000000 ]- # 5 (O) - [ -1.228600230000000, 0.213202070000000, -0.176855960000000 ] - [ 0.154248130000000, -1.179249750000000, 0.308716800000000 ] - [ -0.259484310000000, 0.256534570000000, -1.459638070000000 ]- # 6 (O) - [ -1.179249750000000, -0.154248130000000, -0.308716800000000 ] - [ -0.213202070000000, -1.228600230000000, -0.176855960000000 ] - [ -0.256534570000000, -0.259484310000000, -1.459638070000000 ]- # 7 (O) - [ -1.179249750000000, -0.154248130000000, 0.308716800000000 ] - [ -0.213202070000000, -1.228600230000000, 0.176855960000000 ] - [ 0.256534570000000, 0.259484310000000, -1.459638070000000 ]- # 8 (O) - [ -1.228600230000000, 0.213202070000000, 0.176855960000000 ] - [ 0.154248130000000, -1.179249750000000, -0.308716800000000 ] - [ 0.259484310000000, -0.256534570000000, -1.459638070000000 ]- # 9 (Na) - [ 1.357051140000000, 0.071910870000000, 0.000000000000000 ] - [ -0.071910870000000, 1.357051140000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.211250130000000 ]- # 10 (Na) - [ 1.357051140000000, 0.071910870000000, 0.000000000000000 ] - [ -0.071910870000000, 1.357051140000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.211250130000000 ]- # 11 (I) - [ 3.458648820000000, -0.189818760000000, -0.000000000000000 ] - [ 0.189818760000000, 3.458648820000001, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.627302160000000 ]- # 12 (I) - [ 3.458648820000001, -0.189818760000000, -0.000000000000000 ] - [ 0.189818760000000, 3.458648820000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.627302160000000 ]dielectric_constant: - [ 3.288147680000000, 0.000000160000000, 0.000000000000000 ] - [ -0.000000160000000, 3.288147680000000, 0.000000000000000 ] - 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