# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c5f7d63-cf63-433b-9ed3-b1974d5292c1/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 HIO3 / P2_12_12_1 (19) / materials id 23963](https://mdr.nims.go.jp/datasets/04bccee3-855b-428e-b632-3da3a65812a9) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.474168050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.711800730000000, 0.000000000000000 ] # b - 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symbol: I # 20 coordinates: [ 0.210492580000000, 0.899724600000000, 0.161448430000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.182676160261467, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.175076135753076, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131833815265248 ] # c*unit_cell: lattice: - [ 5.474168050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.711800730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.585307290000000 ] # c points: - symbol: H # 1 coordinates: [ 0.273074380000000, 0.674204800000000, 0.638714400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.773074380000000, 0.825795200000000, 0.361285600000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.726925620000000, 0.174204800000000, 0.861285600000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.226925620000000, 0.325795200000000, 0.138714400000000 ] mass: 1.007940 reduced_to: 4 - 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symbol: O # 54 coordinates: [ 0.796167835000000, 0.334828860000000, 0.055865110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.296167835000000, 0.834828860000000, 0.055865110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.796167835000000, 0.834828860000000, 0.055865110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.453832165000000, 0.165171140000000, 0.555865110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.953832165000000, 0.165171140000000, 0.555865110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.453832165000000, 0.665171140000000, 0.555865110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.953832165000000, 0.665171140000000, 0.555865110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.203832165000000, 0.084828860000000, 0.444134890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.703832165000000, 0.084828860000000, 0.444134890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.203832165000000, 0.584828860000000, 0.444134890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.703832165000000, 0.584828860000000, 0.444134890000000 ] mass: 15.999400 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.144753710000000, 0.050137700000000, 0.661448430000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.644753710000000, 0.050137700000000, 0.661448430000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.144753710000000, 0.550137700000000, 0.661448430000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.644753710000000, 0.550137700000000, 0.661448430000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.394753710000000, 0.199862300000000, 0.338551570000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.894753710000000, 0.199862300000000, 0.338551570000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.394753710000000, 0.699862300000000, 0.338551570000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.894753710000000, 0.699862300000000, 0.338551570000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.355246290000000, 0.300137700000000, 0.838551570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.855246290000000, 0.300137700000000, 0.838551570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.355246290000000, 0.800137700000000, 0.838551570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.855246290000000, 0.800137700000000, 0.838551570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.105246290000000, 0.449862300000000, 0.161448430000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.605246290000000, 0.449862300000000, 0.161448430000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.105246290000000, 0.949862300000000, 0.161448430000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.605246290000000, 0.949862300000000, 0.161448430000000 ] mass: 126.904470 reduced_to: 77born_effective_charge:- # 1 (H) - [ 0.567255870000000, -0.427510080000000, 0.090156530000000 ] - [ -0.952101500000000, 1.271332720000000, -0.677803860000000 ] - [ 0.260213800000000, -0.419347640000000, 0.559146040000000 ]- # 2 (H) - [ 0.567255870000000, 0.427510080000000, -0.090156530000000 ] - [ 0.952101500000000, 1.271332720000000, -0.677803860000000 ] - [ -0.260213800000000, -0.419347640000000, 0.559146040000000 ]- # 3 (H) - [ 0.567255870000000, 0.427510080000000, 0.090156530000000 ] - [ 0.952101500000000, 1.271332720000000, 0.677803860000000 ] - [ 0.260213800000000, 0.419347640000000, 0.559146040000000 ]- # 4 (H) - [ 0.567255870000000, -0.427510080000000, -0.090156530000000 ] - [ -0.952101500000000, 1.271332720000000, 0.677803860000000 ] - [ -0.260213800000000, 0.419347640000000, 0.559146040000000 ]- # 5 (O) - [ -1.892250720000000, 0.687534350000000, 0.405581740000000 ] - [ 0.871848810000000, -2.663451610000000, -0.320373820000000 ] - [ 1.261788060000000, -0.831966580000000, -1.478381970000000 ]- # 6 (O) - [ -1.892250720000000, -0.687534350000000, -0.405581740000000 ] - [ -0.871848810000000, -2.663451610000000, -0.320373820000000 ] - [ -1.261788060000000, -0.831966580000000, -1.478381970000000 ]- # 7 (O) - [ -1.892250720000000, -0.687534350000000, 0.405581740000000 ] - [ -0.871848810000000, -2.663451610000000, 0.320373820000000 ] - [ 1.261788060000000, 0.831966580000000, -1.478381970000000 ]- # 8 (O) - [ -1.892250720000000, 0.687534350000000, -0.405581740000000 ] - [ 0.871848810000000, -2.663451610000000, 0.320373820000000 ] - [ -1.261788060000000, 0.831966580000000, -1.478381970000000 ]- # 9 (O) - [ -0.925032100000000, -0.543614110000000, 0.043330220000000 ] - [ 0.237220770000000, -2.515502990000000, 0.049787260000000 ] - [ 0.018873450000000, -0.162985550000000, -1.205549660000000 ]- # 10 (O) - [ -0.925032100000000, 0.543614110000000, -0.043330220000000 ] - [ -0.237220770000000, -2.515502990000000, 0.049787260000000 ] - [ -0.018873450000000, -0.162985550000000, -1.205549660000000 ]- # 11 (O) - [ -0.925032100000000, 0.543614110000000, 0.043330220000000 ] - [ -0.237220770000000, -2.515502990000000, -0.049787260000000 ] - [ 0.018873450000000, 0.162985550000000, -1.205549660000000 ]- # 12 (O) - [ -0.925032100000000, -0.543614110000000, -0.043330220000000 ] - [ 0.237220770000000, -2.515502990000000, -0.049787260000000 ] - [ -0.018873450000000, 0.162985550000000, -1.205549660000000 ]- # 13 (O) - [ -1.688174110000000, -0.491954920000000, -0.460830610000000 ] - [ -0.495444910000000, -1.283540130000000, -0.480353100000000 ] - [ -0.730666360000000, -0.107369780000000, -2.690124310000000 ]- # 14 (O) - [ -1.688174110000000, 0.491954920000000, 0.460830610000000 ] - [ 0.495444910000000, -1.283540130000000, -0.480353100000000 ] - [ 0.730666360000000, -0.107369780000000, -2.690124310000000 ]- # 15 (O) - [ -1.688174110000000, 0.491954920000000, -0.460830610000000 ] - [ 0.495444910000000, -1.283540130000000, 0.480353100000000 ] - [ -0.730666360000000, 0.107369780000000, -2.690124310000000 ]- # 16 (O) - [ -1.688174110000000, -0.491954920000000, 0.460830610000000 ] - 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