# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9006f9ee-150d-4852-b017-64a7d55b8787/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 NbOF3 / P4_2/mnm (136) / materials id 753785](https://mdr.nims.go.jp/datasets/d3f48559-847f-4caf-87a2-eac80b33be8c) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.826740859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826740859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.831400850000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.638389610000000, 0.361610390000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 2 coordinates: [ 0.138389610000000, 0.138389610000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 3 coordinates: [ 0.861610390000000, 0.861610390000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.361610390000000, 0.638389610000000, 0.500000000000000 ] mass: 92.906380 - symbol: O # 5 coordinates: [ 0.620369300000000, 0.379630700000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.120369300000000, 0.120369300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.879630700000000, 0.879630700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.379630700000000, 0.620369300000000, 0.000000000000000 ] mass: 15.999400 - symbol: F # 9 coordinates: [ 0.401238610000000, 0.401238610000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.848156830000000, 0.384341650000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.115658350000000, 0.348156830000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.615658350000000, 0.151843170000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.348156830000000, 0.115658350000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.901238610000000, 0.098761390000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.098761390000000, 0.901238610000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.651843170000000, 0.884341650000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.384341650000000, 0.848156830000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.884341650000000, 0.651843170000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.151843170000000, 0.615658350000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.598761390000000, 0.598761390000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.113292099072681, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113292099072681, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.261001142702153 ] # c*unit_cell: lattice: - [ 8.826740859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826740859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.831400850000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.638389610000000, 0.361610390000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.138389610000000, 0.138389610000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.861610390000000, 0.861610390000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.361610390000000, 0.638389610000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 4 - 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symbol: F # 14 coordinates: [ 0.901238610000000, 0.098761390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.098761390000000, 0.901238610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.651843170000000, 0.884341650000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.384341650000000, 0.848156830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.884341650000000, 0.651843170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.151843170000000, 0.615658350000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.598761390000000, 0.598761390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20supercell: lattice: - [ 8.826740859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826740859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.494202550000001 ] # c points: - 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symbol: Nb # 10 coordinates: [ 0.361610390000000, 0.638389610000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.361610390000000, 0.638389610000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 12 coordinates: [ 0.361610390000000, 0.638389610000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.620369300000000, 0.379630700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.620369300000000, 0.379630700000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.620369300000000, 0.379630700000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.120369300000000, 0.120369300000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.120369300000000, 0.120369300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.120369300000000, 0.120369300000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.879630700000000, 0.879630700000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.879630700000000, 0.879630700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.879630700000000, 0.879630700000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.379630700000000, 0.620369300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.379630700000000, 0.620369300000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.379630700000000, 0.620369300000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 22 - symbol: F # 25 coordinates: [ 0.401238610000000, 0.401238610000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.401238610000000, 0.401238610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.401238610000000, 0.401238610000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.848156830000000, 0.384341650000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.848156830000000, 0.384341650000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.848156830000000, 0.384341650000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.115658350000000, 0.348156830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.115658350000000, 0.348156830000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.115658350000000, 0.348156830000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.615658350000000, 0.151843170000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.615658350000000, 0.151843170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 36 coordinates: [ 0.615658350000000, 0.151843170000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 34 - 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symbol: F # 46 coordinates: [ 0.651843170000000, 0.884341650000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.651843170000000, 0.884341650000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 46 - symbol: F # 48 coordinates: [ 0.651843170000000, 0.884341650000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 46 - symbol: F # 49 coordinates: [ 0.384341650000000, 0.848156830000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.384341650000000, 0.848156830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.384341650000000, 0.848156830000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.884341650000000, 0.651843170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.884341650000000, 0.651843170000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 52 - symbol: F # 54 coordinates: [ 0.884341650000000, 0.651843170000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 52 - symbol: F # 55 coordinates: [ 0.151843170000000, 0.615658350000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.151843170000000, 0.615658350000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.151843170000000, 0.615658350000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.598761390000000, 0.598761390000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.598761390000000, 0.598761390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 60 coordinates: [ 0.598761390000000, 0.598761390000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 58born_effective_charge:- # 1 (Nb) - [ 4.154649810000000, -0.467870900000000, 0.000000000000000 ] - [ -0.467870900000000, 4.154649810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.067483279999999 ]- # 2 (Nb) - [ 4.154649810000000, 0.467870900000000, 0.000000000000000 ] - 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