# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1290a23e-3e72-4532-b72f-db86013c41e4/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 NaReO4 / I4_1/a (88) / materials id 5558](https://mdr.nims.go.jp/datasets/9b72cb3e-50ed-4221-8ea4-10453c4826cd) ## 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: Re # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 - symbol: Re # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.185758255940701, 0.086606241440050 ] # a* - [ 0.185758255940701, 0.000000000000000, 0.086606241440050 ] # b* - [ 0.185758255940701, 0.185758255940701, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.383340810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.383340810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.546511929999999 ] # c points: - symbol: O # 1 coordinates: [ 0.731238280000000, 0.364406250000000, 0.585688240000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.135593750000000, 0.731238280000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.768761720000000, 0.135593750000000, 0.085688240000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.231238280000000, 0.364406250000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.864406250000000, 0.768761720000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.135593750000000, 0.231238280000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.768761720000000, 0.635593750000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Re # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 21 - symbol: Re # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 22 - symbol: Re # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 21 - symbol: Re # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 22supercell: lattice: - [ 10.766681620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.766681620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.546511929999999 ] # c points: - symbol: O # 1 coordinates: [ 0.365619140000000, 0.182203125000000, 0.585688240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.865619140000000, 0.182203125000000, 0.585688240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.365619140000000, 0.682203125000000, 0.585688240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.865619140000000, 0.682203125000000, 0.585688240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.182203125000000, 0.384380860000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.682203125000000, 0.384380860000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.182203125000000, 0.884380860000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.682203125000000, 0.884380860000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.317796875000000, 0.115619140000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.817796875000000, 0.115619140000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.317796875000000, 0.615619140000000, 0.835688240000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 39 coordinates: [ 0.432203125000000, 0.634380860000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.932203125000000, 0.634380860000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.067796875000000, 0.365619140000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.567796875000000, 0.365619140000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.067796875000000, 0.865619140000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.567796875000000, 0.865619140000000, 0.335688240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.384380860000000, 0.067796875000000, 0.085688240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.884380860000000, 0.067796875000000, 0.085688240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.384380860000000, 0.567796875000000, 0.085688240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.884380860000000, 0.567796875000000, 0.085688240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.115619140000000, 0.182203125000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.615619140000000, 0.182203125000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.115619140000000, 0.682203125000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.615619140000000, 0.682203125000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.432203125000000, 0.384380860000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.932203125000000, 0.384380860000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.432203125000000, 0.884380860000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.932203125000000, 0.884380860000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.067796875000000, 0.115619140000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.567796875000000, 0.115619140000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.067796875000000, 0.615619140000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.567796875000000, 0.615619140000000, 0.914311760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.384380860000000, 0.317796875000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.884380860000000, 0.317796875000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.384380860000000, 0.817796875000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.884380860000000, 0.817796875000000, 0.164311760000000 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] 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: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] 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: Re # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.317330530000000, 0.502852380000000, -0.495706850000000 ] - [ 0.411660590000000, -1.000720640000000, 0.602172980000000 ] - [ -0.645864260000000, 0.493911040000000, -1.358662220000000 ]- # 2 (O) - [ -1.000720640000000, -0.411660590000000, 0.602172980000000 ] - [ -0.502852380000000, -1.317330530000000, 0.495706850000000 ] - [ 0.493911040000000, 0.645864260000000, -1.358662220000000 ]- # 3 (O) - [ -1.000720640000000, -0.411660590000000, -0.602172980000000 ] - [ -0.502852380000000, -1.317330530000000, -0.495706850000000 ] - [ -0.493911040000000, -0.645864260000000, -1.358662220000000 ]- # 4 (O) - [ -1.317330530000000, 0.502852380000000, 0.495706850000000 ] - [ 0.411660590000000, -1.000720640000000, -0.602172980000000 ] - [ 0.645864260000000, -0.493911040000000, -1.358662220000000 ]- # 5 (O) - [ -1.317330530000000, 0.502852380000000, 0.495706850000000 ] - [ 0.411660590000000, -1.000720640000000, -0.602172980000000 ] - [ 0.645864260000000, -0.493911040000000, -1.358662220000000 ]- # 6 (O) - [ -1.000720640000000, -0.411660590000000, -0.602172980000000 ] - [ -0.502852380000000, -1.317330530000000, -0.495706850000000 ] - [ -0.493911040000000, -0.645864260000000, -1.358662220000000 ]- # 7 (O) - [ -1.000720640000000, -0.411660590000000, 0.602172980000000 ] - [ -0.502852380000000, -1.317330530000000, 0.495706850000000 ] - [ 0.493911040000000, 0.645864260000000, -1.358662220000000 ]- # 8 (O) - [ -1.317330530000000, 0.502852380000000, -0.495706850000000 ] - [ 0.411660590000000, -1.000720640000000, 0.602172980000000 ] - [ -0.645864260000000, 0.493911040000000, -1.358662220000000 ]- # 9 (Na) - [ 1.407929850000000, 0.077651610000000, -0.000000000000000 ] - [ -0.077651610000000, 1.407929850000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.259474910000000 ]- # 10 (Na) - [ 1.407929850000000, 0.077651610000000, -0.000000000000000 ] - [ -0.077651610000000, 1.407929850000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.259474910000000 ]- # 11 (Re) - [ 3.228172490000000, -0.260035200000000, 0.000000000000000 ] - [ 0.260035200000000, 3.228172490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.175173950000000 ]- # 12 (Re) - [ 3.228172490000000, -0.260035200000000, 0.000000000000000 ] - [ 0.260035200000000, 3.228172490000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.175173950000000 ]dielectric_constant: - [ 3.019860490000000, -0.000000150000000, 0.000000000000000 ] - [ 0.000000150000000, 3.019860490000000, 0.000000000000000 ] - 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