# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65e2390e-df30-4611-b547-c26478acc246/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 NdF3 / P6_3cm (185) / materials id 18511](https://mdr.nims.go.jp/datasets/1a0e7d91-9817-4f0c-979a-9a804b7ad4c9) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.960812570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.480406290000000, 6.028240520000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.706552240000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.706552240000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.206552240000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.276785320000000, 0.000000000000000, 0.584529960000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.276785320000000, 0.276785320000000, 0.084529960000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.723214680000000, 0.084529960000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.276785320000000, 0.584529960000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.723214680000000, 0.723214680000000, 0.584529960000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.723214680000000, 0.000000000000000, 0.084529960000000 ] mass: 18.998403 - symbol: Nd # 19 coordinates: [ 0.674434600000000, 0.000000000000000, 0.753072020000000 ] mass: 144.242000 - 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symbol: Nd # 19 coordinates: [ 0.674434600000000, 0.000000000000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.674434600000000, 0.674434600000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.000000000000000, 0.325565400000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.000000000000000, 0.674434600000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.325565400000000, 0.325565400000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 23 - symbol: Nd # 24 coordinates: [ 0.325565400000000, 0.000000000000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 24supercell: lattice: - [ 13.921625140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.960812580000000, 12.056481040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.174053800000000 ] # c points: - symbol: F # 1 coordinates: [ 0.310852450000000, 0.000000000000000, 0.422334680000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 65 coordinates: [ 0.361607340000000, 0.361607340000000, 0.584529960000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.861607340000000, 0.361607340000000, 0.584529960000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.361607340000000, 0.861607340000000, 0.584529960000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.861607340000000, 0.861607340000000, 0.584529960000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.361607340000000, 0.000000000000000, 0.084529960000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.861607340000000, 0.000000000000000, 0.084529960000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.361607340000000, 0.500000000000000, 0.084529960000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.861607340000000, 0.500000000000000, 0.084529960000000 ] mass: 18.998403 reduced_to: 69 - symbol: Nd # 73 coordinates: [ 0.337217300000000, 0.000000000000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.837217300000000, 0.000000000000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.337217300000000, 0.500000000000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.837217300000000, 0.500000000000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.337217300000000, 0.337217300000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 78 coordinates: [ 0.837217300000000, 0.337217300000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 79 coordinates: [ 0.337217300000000, 0.837217300000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 80 coordinates: [ 0.837217300000000, 0.837217300000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 81 coordinates: [ 0.000000000000000, 0.162782700000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 81 - symbol: Nd # 82 coordinates: [ 0.500000000000000, 0.162782700000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 81 - symbol: Nd # 83 coordinates: [ 0.000000000000000, 0.662782700000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 81 - symbol: Nd # 84 coordinates: [ 0.500000000000000, 0.662782700000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 81 - symbol: Nd # 85 coordinates: [ 0.000000000000000, 0.337217300000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 85 - symbol: Nd # 86 coordinates: [ 0.500000000000000, 0.337217300000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 85 - symbol: Nd # 87 coordinates: [ 0.000000000000000, 0.837217300000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 85 - symbol: Nd # 88 coordinates: [ 0.500000000000000, 0.837217300000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 85 - symbol: Nd # 89 coordinates: [ 0.162782700000000, 0.162782700000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 89 - symbol: Nd # 90 coordinates: [ 0.662782700000000, 0.162782700000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 89 - symbol: Nd # 91 coordinates: [ 0.162782700000000, 0.662782700000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 89 - symbol: Nd # 92 coordinates: [ 0.662782700000000, 0.662782700000000, 0.753072020000000 ] mass: 144.242000 reduced_to: 89 - symbol: Nd # 93 coordinates: [ 0.162782700000000, 0.000000000000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 93 - symbol: Nd # 94 coordinates: [ 0.662782700000000, 0.000000000000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 93 - symbol: Nd # 95 coordinates: [ 0.162782700000000, 0.500000000000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 93 - symbol: Nd # 96 coordinates: [ 0.662782700000000, 0.500000000000000, 0.253072020000000 ] mass: 144.242000 reduced_to: 93born_effective_charge:- # 1 (F) - [ -1.408334380000000, 0.000000000000000, -0.246790710000000 ] - [ -0.000000000000000, -0.999694650000000, -0.000000000000000 ] - [ -0.213906590000000, 0.000000000000000, -1.624144150000000 ]- # 2 (F) - [ -1.101854582500000, -0.176946193941750, -0.123395355177272 ] - [ -0.176946193233864, -1.306174447500000, -0.213727024157526 ] - [ -0.106953294846349, -0.185248541081322, -1.624144150000000 ]- # 3 (F) - [ -1.101854582500000, 0.176946193433343, -0.123395354822729 ] - [ 0.176946193742271, -1.306174447500000, 0.213727024157526 ] - [ -0.106953295153651, 0.185248541081322, -1.624144150000000 ]- # 4 (F) - [ -1.101854582500000, 0.176946193433343, 0.123395354822729 ] - [ 0.176946193742271, -1.306174447500000, -0.213727024157526 ] - [ 0.106953295153651, -0.185248541081322, -1.624144150000000 ]- # 5 (F) - [ -1.101854582500000, -0.176946193941750, 0.123395355177272 ] - [ -0.176946193233864, -1.306174447500000, 0.213727024157526 ] - [ 0.106953294846349, 0.185248541081322, -1.624144150000000 ]- # 6 (F) - [ -1.408334380000000, 0.000000000000000, 0.246790710000000 ] - [ -0.000000000000000, -0.999694650000000, 0.000000000000000 ] - [ 0.213906590000000, 0.000000000000000, -1.624144150000000 ]- # 7 (F) - [ -1.623920890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.623920890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.747907670000000 ]- # 8 (F) - [ -1.623920890000000, 0.000000000000000, 0.000000000000000 ] - 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