# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3687dced-3f91-4769-ad3c-f4dbc712c878/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 CsNdNb2O7 / Pmc2_1 (26) / materials id 554929](https://mdr.nims.go.jp/datasets/687bd6d1-8fbb-4a03-b0b1-7cb755551fb3) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.267536730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.434016990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.488315200000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.738190940000000, 0.757073180000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.261809060000000, 0.257073180000000 ] mass: 132.905452 - symbol: Nd # 3 coordinates: [ 0.000000000000000, 0.248271940000000, 0.280249810000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.000000000000000, 0.751728060000000, 0.780249810000000 ] mass: 144.242000 - symbol: Nb # 5 coordinates: [ 0.201494750000000, 0.748474750000000, 0.239504030000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.798505250000000, 0.748474750000000, 0.239504030000000 ] mass: 92.906380 - symbol: Nb # 7 coordinates: [ 0.798505250000000, 0.251525250000000, 0.739504030000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.201494750000000, 0.251525250000000, 0.739504030000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.857755550000000, 0.035498440000000, 0.011929180000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.672382650000000, 0.209609150000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.327617350000000, 0.709609150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.641672550000000, 0.801858640000000, 0.250441960000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.808349740000000, 0.560737950000000, 0.919308760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.641672550000000, 0.198141360000000, 0.750441960000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.857755550000000, 0.964501560000000, 0.511929180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.808349740000000, 0.439262050000000, 0.419308760000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.142244450000000, 0.035498440000000, 0.011929180000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.191650260000000, 0.439262050000000, 0.419308760000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.358327450000000, 0.801858640000000, 0.250441960000000 ] mass: 15.999400 - 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symbol: O # 21 coordinates: [ 0.191650260000000, 0.560737950000000, 0.919308760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.358327450000000, 0.198141360000000, 0.750441960000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 11.267536730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.302050970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.976630399999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.246063646666667, 0.378536590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.579396980000000, 0.378536590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.912730313333333, 0.378536590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.246063646666667, 0.878536590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.579396980000000, 0.878536590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.912730313333333, 0.878536590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.087269686666667, 0.128536590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.420603020000000, 0.128536590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.753936353333333, 0.128536590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.087269686666667, 0.628536590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.420603020000000, 0.628536590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.753936353333333, 0.628536590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Nd # 13 coordinates: [ 0.000000000000000, 0.082757313333333, 0.140124905000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.000000000000000, 0.416090646666667, 0.140124905000000 ] mass: 144.242000 reduced_to: 13 - 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