# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52276b99-3ce3-439e-bf9c-210902f68836/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 MgUO4 / Imma (74) / materials id 7858](https://mdr.nims.go.jp/datasets/9bcc2566-586c-4e87-99ab-5ca94ddce6d0) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 57 coordinates: [ 0.301364580000000, 0.375000000000000, 0.482703425000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.301364580000000, 0.875000000000000, 0.482703425000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.301364580000000, 0.375000000000000, 0.982703425000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.301364580000000, 0.875000000000000, 0.982703425000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.801364580000000, 0.375000000000000, 0.267296575000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.801364580000000, 0.875000000000000, 0.267296575000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.801364580000000, 0.375000000000000, 0.767296575000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.801364580000000, 0.875000000000000, 0.767296575000000 ] mass: 15.999400 reduced_to: 29 - symbol: Mg # 65 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 78 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 80 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: U # 81 coordinates: [ 0.500000000000000, 0.125000000000000, 0.231924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 82 coordinates: [ 0.500000000000000, 0.625000000000000, 0.231924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.731924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 84 coordinates: [ 0.500000000000000, 0.625000000000000, 0.731924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 85 coordinates: [ 0.000000000000000, 0.125000000000000, 0.018075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 86 coordinates: [ 0.000000000000000, 0.625000000000000, 0.018075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 87 coordinates: [ 0.000000000000000, 0.125000000000000, 0.518075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 88 coordinates: [ 0.000000000000000, 0.625000000000000, 0.518075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 89 coordinates: [ 0.000000000000000, 0.375000000000000, 0.481924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 90 coordinates: [ 0.000000000000000, 0.875000000000000, 0.481924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 91 coordinates: [ 0.000000000000000, 0.375000000000000, 0.981924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 92 coordinates: [ 0.000000000000000, 0.875000000000000, 0.981924220000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 93 coordinates: [ 0.500000000000000, 0.375000000000000, 0.268075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 94 coordinates: [ 0.500000000000000, 0.875000000000000, 0.268075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 95 coordinates: [ 0.500000000000000, 0.375000000000000, 0.768075780000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 96 coordinates: [ 0.500000000000000, 0.875000000000000, 0.768075780000000 ] mass: 238.028910 reduced_to: 85born_effective_charge:- # 1 (O) - [ -0.833775140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.095804520000000, 0.376688890000000 ] - [ -0.000000000000000, 0.450220290000000, -1.988138620000000 ]- # 2 (O) - [ -0.833775140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.095804520000000, 0.376688890000000 ] - [ -0.000000000000000, 0.450220290000000, -1.988138620000000 ]- # 3 (O) - [ -0.833775140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.095804520000000, -0.376688890000000 ] - [ 0.000000000000000, -0.450220290000000, -1.988138620000000 ]- # 4 (O) - [ -0.833775140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.095804520000000, -0.376688890000000 ] - [ 0.000000000000000, -0.450220290000000, -1.988138620000000 ]- # 5 (O) - [ -3.809412580000000, 0.000000000000000, -0.229185150000000 ] - [ -0.000000000000000, -1.272774120000000, -0.000000000000000 ] - [ -0.414201730000000, 0.000000000000000, -1.188746960000000 ]- # 6 (O) - [ -3.809412580000000, 0.000000000000000, 0.229185150000000 ] - [ -0.000000000000000, -1.272774120000000, 0.000000000000000 ] - [ 0.414201730000000, -0.000000000000000, -1.188746960000000 ]- # 7 (O) - [ -3.809412580000000, 0.000000000000000, 0.229185150000000 ] - [ -0.000000000000000, -1.272774120000000, 0.000000000000000 ] - [ 0.414201730000000, -0.000000000000000, -1.188746960000000 ]- # 8 (O) - [ -3.809412580000001, 0.000000000000000, -0.229185150000000 ] - [ -0.000000000000000, -1.272774120000000, -0.000000000000000 ] - [ -0.414201730000000, 0.000000000000000, -1.188746960000000 ]- # 9 (Mg) - [ 2.955325070000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.099285670000000, -0.128942860000000 ] - [ -0.000000000000000, -0.020533800000000, 2.682822820000000 ]- # 10 (Mg) - [ 2.955325070000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.099285670000000, 0.128942860000000 ] - [ 0.000000000000000, 0.020533800000000, 2.682822820000000 ]- # 11 (U) - [ 6.331050360000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 8.637871609999999, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.670948320000000 ]- # 12 (U) - [ 6.331050360000002, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 8.637871609999999, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.670948320000001 ]dielectric_constant: - [ 5.149301190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.455895250000000, 0.000000000000000 ] - 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