# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/732d2a5b-a915-4940-94ce-e0c28f2906b1/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 SmAsO4 / I4_1/a (88) / materials id 13530](https://mdr.nims.go.jp/datasets/ede16f32-be69-4adb-87e2-c4c9f6e2d718) ## 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: Sm # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.910495340000000, 0.510266460000000, -0.026240030000000 ] - [ 0.535912280000000, -2.235807930000000, -0.500631470000000 ] - [ 0.032248370000000, -0.542311690000000, -1.971173880000000 ]- # 2 (O) - [ -2.235807930000000, -0.535912280000000, 0.500631470000000 ] - [ -0.510266460000000, -1.910495340000000, -0.026240030000000 ] - [ 0.542311690000000, 0.032248370000000, -1.971173880000000 ]- # 3 (O) - [ -2.235807930000000, -0.535912280000000, -0.500631470000000 ] - [ -0.510266460000000, -1.910495340000000, 0.026240030000000 ] - [ -0.542311690000000, -0.032248370000000, -1.971173880000000 ]- # 4 (O) - [ -1.910495340000000, 0.510266460000000, 0.026240030000000 ] - [ 0.535912280000000, -2.235807930000000, 0.500631470000000 ] - [ -0.032248370000000, 0.542311690000000, -1.971173880000000 ]- # 5 (O) - [ -1.910495340000000, 0.510266460000000, 0.026240030000000 ] - [ 0.535912280000000, -2.235807930000000, 0.500631470000000 ] - [ -0.032248370000000, 0.542311690000000, -1.971173880000000 ]- # 6 (O) - [ -2.235807930000000, -0.535912280000000, -0.500631470000000 ] - [ -0.510266460000000, -1.910495340000000, 0.026240030000000 ] - [ -0.542311690000000, -0.032248370000000, -1.971173880000000 ]- # 7 (O) - [ -2.235807930000000, -0.535912280000000, 0.500631470000000 ] - [ -0.510266460000000, -1.910495340000000, -0.026240030000000 ] - [ 0.542311690000000, 0.032248370000000, -1.971173880000000 ]- # 8 (O) - [ -1.910495340000000, 0.510266460000000, -0.026240030000000 ] - [ 0.535912280000000, -2.235807930000000, -0.500631470000000 ] - [ 0.032248370000000, -0.542311690000000, -1.971173880000000 ]- # 9 (As) - [ 4.111871970000000, 0.108299080000000, 0.000000000000000 ] - [ -0.108299080000000, 4.111871970000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.770871050000000 ]- # 10 (As) - [ 4.111871970000000, 0.108299080000000, 0.000000000000000 ] - [ -0.108299080000000, 4.111871970000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.770871050000000 ]- # 11 (Sm) - [ 4.180734570000000, -0.057007430000000, 0.000000000000000 ] - [ 0.057007430000000, 4.180734570000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.113824480000000 ]- # 12 (Sm) - [ 4.180734570000000, -0.057007430000000, 0.000000000000000 ] - [ 0.057007430000000, 4.180734570000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.113824480000000 ]dielectric_constant: - [ 4.083107090000000, -0.000002960000000, 0.000000000000000 ] - [ 0.000002960000000, 4.083107090000000, 0.000000000000000 ] - 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