# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1797ff8-101d-4cc1-8cc6-71b65b11eb7a/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 PrAsO4 / I4_1/a (88) / materials id 754109](https://mdr.nims.go.jp/datasets/63cf10a4-b579-48b8-aeec-0d46ec411d78) ## 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: O # 9 coordinates: [ 0.582050300000000, 0.463956190000000, 0.390072010000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.676115820000000, 0.058021710000000, 0.890072010000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.941978290000000, 0.832050300000000, 0.618094110000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.536043810000000, 0.926115820000000, 0.118094110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.194899372713251, 0.086019476796597 ] # a* - [ 0.194899372713251, 0.000000000000000, 0.086019476796597 ] # b* - [ 0.194899372713251, 0.194899372713251, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.130852840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.130852840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.625274149999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.745916940000000, 0.135988950000000, 0.672032760000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.745916940000000, 0.635988950000000, 0.577967240000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 75 coordinates: [ 0.432005525000000, 0.622958470000000, 0.922032760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.932005525000000, 0.622958470000000, 0.922032760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.182005525000000, 0.122958470000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.682005525000000, 0.122958470000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.182005525000000, 0.622958470000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.682005525000000, 0.622958470000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.317994475000000, 0.377041530000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.817994475000000, 0.377041530000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.317994475000000, 0.877041530000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.817994475000000, 0.877041530000000, 0.827967240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.067994475000000, 0.377041530000000, 0.922032760000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.567994475000000, 0.377041530000000, 0.922032760000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.067994475000000, 0.877041530000000, 0.922032760000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.567994475000000, 0.877041530000000, 0.922032760000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.377041530000000, 0.432005525000000, 0.077967240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.877041530000000, 0.432005525000000, 0.077967240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.377041530000000, 0.932005525000000, 0.077967240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.877041530000000, 0.932005525000000, 0.077967240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.377041530000000, 0.182005525000000, 0.172032760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.877041530000000, 0.182005525000000, 0.172032760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.377041530000000, 0.682005525000000, 0.172032760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.877041530000000, 0.682005525000000, 0.172032760000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Pr) - [ 4.223505410000000, -0.055435330000000, -0.000000000000000 ] - [ 0.055435330000000, 4.223505410000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.211999940000000 ]- # 2 (Pr) - [ 4.223505410000000, -0.055435330000000, 0.000000000000000 ] - [ 0.055435330000000, 4.223505410000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.211999940000000 ]- # 3 (As) - [ 4.083972550000000, 0.099961520000000, 0.000000000000000 ] - [ -0.099961520000000, 4.083972550000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.699539850000000 ]- # 4 (As) - [ 4.083972550000000, 0.099961520000000, 0.000000000000000 ] - [ -0.099961520000000, 4.083972550000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.699539850000000 ]- # 5 (O) - [ -2.255373480000000, -0.546877760000000, 0.548208390000000 ] - [ -0.524614670000000, -1.898365500000000, -0.021317680000000 ] - [ 0.580365150000000, 0.035152520000000, -1.977884950000000 ]- # 6 (O) - [ -2.255373480000000, -0.546877760000000, -0.548208390000000 ] - [ -0.524614670000000, -1.898365500000000, 0.021317680000000 ] - [ -0.580365150000000, -0.035152520000000, -1.977884950000000 ]- # 7 (O) - [ -1.898365500000000, 0.524614670000000, 0.021317680000000 ] - [ 0.546877760000000, -2.255373480000000, 0.548208390000000 ] - [ -0.035152520000000, 0.580365150000000, -1.977884950000000 ]- # 8 (O) - [ -1.898365500000000, 0.524614670000000, -0.021317680000000 ] - [ 0.546877760000000, -2.255373480000000, -0.548208390000000 ] - [ 0.035152520000000, -0.580365150000000, -1.977884950000000 ]- # 9 (O) - [ -1.898365500000000, 0.524614670000000, 0.021317680000000 ] - [ 0.546877760000000, -2.255373480000000, 0.548208390000000 ] - [ -0.035152520000000, 0.580365150000000, -1.977884950000000 ]- # 10 (O) - [ -1.898365500000000, 0.524614670000000, -0.021317680000000 ] - [ 0.546877760000000, -2.255373480000000, -0.548208390000000 ] - [ 0.035152520000000, -0.580365150000000, -1.977884950000000 ]- # 11 (O) - [ -2.255373480000000, -0.546877760000000, 0.548208390000000 ] - [ -0.524614670000000, -1.898365500000000, -0.021317680000000 ] - [ 0.580365150000000, 0.035152520000000, -1.977884950000000 ]- # 12 (O) - [ -2.255373480000000, -0.546877760000000, -0.548208390000000 ] - [ -0.524614670000000, -1.898365500000000, 0.021317680000000 ] - [ -0.580365150000000, -0.035152520000000, -1.977884950000000 ]dielectric_constant: - [ 4.053355890000000, 0.000148290000000, 0.000000000000000 ] - [ -0.000148290000000, 4.053355890000000, 0.000000000000000 ] - 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