# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e50a709e-268d-4bc8-896b-5acf77126869/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 NaErGeO4 / Pnma (62) / materials id 17487](https://mdr.nims.go.jp/datasets/8393148d-c659-4269-80e9-1488aa504ad0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.327257970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.365070870000000, 0.000000000000000 ] # b - 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symbol: Ge # 93 coordinates: [ 0.598197520000000, 0.375000000000000, 0.224331500000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 94 coordinates: [ 0.598197520000000, 0.875000000000000, 0.224331500000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 95 coordinates: [ 0.598197520000000, 0.375000000000000, 0.724331500000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 96 coordinates: [ 0.598197520000000, 0.875000000000000, 0.724331500000000 ] mass: 72.640000 reduced_to: 93 - symbol: Er # 97 coordinates: [ 0.776934980000000, 0.375000000000000, 0.003671805000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.776934980000000, 0.875000000000000, 0.003671805000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.776934980000000, 0.375000000000000, 0.503671805000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.776934980000000, 0.875000000000000, 0.503671805000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.723065020000000, 0.125000000000000, 0.253671805000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 102 coordinates: [ 0.723065020000000, 0.625000000000000, 0.253671805000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 103 coordinates: [ 0.723065020000000, 0.125000000000000, 0.753671805000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 104 coordinates: [ 0.723065020000000, 0.625000000000000, 0.753671805000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 105 coordinates: [ 0.223065020000000, 0.125000000000000, 0.496328195000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.223065020000000, 0.625000000000000, 0.496328195000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.223065020000000, 0.125000000000000, 0.996328195000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.223065020000000, 0.625000000000000, 0.996328195000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.276934980000000, 0.375000000000000, 0.246328195000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 110 coordinates: [ 0.276934980000000, 0.875000000000000, 0.246328195000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 111 coordinates: [ 0.276934980000000, 0.375000000000000, 0.746328195000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 112 coordinates: [ 0.276934980000000, 0.875000000000000, 0.746328195000000 ] mass: 167.259000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.669615630000000, -0.260578390000000, -0.323920360000000 ] - [ -0.331809410000000, -2.570445910000000, 0.391463250000000 ] - [ -0.396401860000000, 0.317140430000000, -1.843806740000000 ]- # 2 (O) - [ -1.669615630000000, -0.260578390000000, 0.323920360000000 ] - [ -0.331809410000000, -2.570445910000000, -0.391463250000000 ] - [ 0.396401860000000, -0.317140430000000, -1.843806740000000 ]- # 3 (O) - [ -1.669615630000000, 0.260578390000000, -0.323920360000000 ] - [ 0.331809410000000, -2.570445910000000, -0.391463250000000 ] - [ -0.396401860000000, -0.317140430000000, -1.843806740000000 ]- # 4 (O) - [ -1.669615630000000, 0.260578390000000, 0.323920360000000 ] - [ 0.331809410000000, -2.570445910000000, 0.391463250000000 ] - [ 0.396401860000000, 0.317140430000000, -1.843806740000000 ]- # 5 (O) - [ -1.669615630000000, -0.260578390000000, -0.323920360000000 ] - [ -0.331809410000000, -2.570445910000000, 0.391463250000000 ] - [ -0.396401860000000, 0.317140430000000, -1.843806740000000 ]- # 6 (O) - [ -1.669615630000000, -0.260578390000000, 0.323920360000000 ] - [ -0.331809410000000, -2.570445910000000, -0.391463250000000 ] - [ 0.396401860000000, -0.317140430000000, -1.843806740000000 ]- # 7 (O) - [ -1.669615630000000, 0.260578390000000, -0.323920360000000 ] - [ 0.331809410000000, -2.570445910000000, -0.391463250000000 ] - [ -0.396401860000000, -0.317140430000000, -1.843806740000000 ]- # 8 (O) - [ -1.669615630000000, 0.260578390000000, 0.323920360000000 ] - [ 0.331809410000000, -2.570445910000000, 0.391463250000000 ] - [ 0.396401860000000, 0.317140430000000, -1.843806740000000 ]- # 9 (O) - 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[ 0.000000000000000, 2.954427240000000, 0.000000000000000 ] - [ -0.134330610000000, 0.000000000000000, 2.950734500000000 ]- # 25 (Er) - [ 4.014817080000000, 0.000000000000000, 0.125738400000000 ] - [ 0.000000000000000, 3.913044770000000, 0.000000000000000 ] - [ 0.117156640000000, 0.000000000000000, 3.319097790000000 ]- # 26 (Er) - [ 4.014817080000000, 0.000000000000000, -0.125738400000000 ] - [ 0.000000000000000, 3.913044770000000, 0.000000000000000 ] - [ -0.117156640000000, 0.000000000000000, 3.319097790000000 ]- # 27 (Er) - [ 4.014817080000000, 0.000000000000000, 0.125738400000000 ] - [ 0.000000000000000, 3.913044770000000, 0.000000000000000 ] - [ 0.117156640000000, 0.000000000000000, 3.319097790000000 ]- # 28 (Er) - [ 4.014817080000000, 0.000000000000000, -0.125738400000000 ] - [ 0.000000000000000, 3.913044770000000, 0.000000000000000 ] - [ -0.117156640000000, 0.000000000000000, 3.319097790000000 ]dielectric_constant: - [ 3.395658940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.271009130000000, 0.000000000000000 ] - 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