# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7984596f-85ef-40ae-9598-7aa9dd106111/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 LaYO3 / Pnma (62) / materials id 10429](https://mdr.nims.go.jp/datasets/fe94deb8-e8ad-4f6b-b803-6b64b6cb6e34) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.041569510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.467005660000000, 0.000000000000000 ] # b - 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symbol: La # 20 coordinates: [ 0.050191400000000, 0.750000000000000, 0.017255370000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.165519903121995, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118105507443348, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171261705277290 ] # c*unit_cell: lattice: - [ 6.041569510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.467005660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.839016950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.695346080000000, 0.070837890000000, 0.693781060000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.804653920000000, 0.929162110000000, 0.193781060000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.195346080000000, 0.429162110000000, 0.806218940000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.304653920000000, 0.570837890000000, 0.306218940000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Y # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 57 - symbol: Y # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 57 - symbol: Y # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 57 - symbol: Y # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 57 - symbol: Y # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.474904300000000, 0.250000000000000, 0.491372315000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.974904300000000, 0.250000000000000, 0.491372315000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.474904300000000, 0.250000000000000, 0.991372315000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.974904300000000, 0.250000000000000, 0.991372315000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.275095700000000, 0.750000000000000, 0.241372315000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.775095700000000, 0.750000000000000, 0.241372315000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.275095700000000, 0.750000000000000, 0.741372315000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.775095700000000, 0.750000000000000, 0.741372315000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.224904300000000, 0.250000000000000, 0.258627685000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.724904300000000, 0.250000000000000, 0.258627685000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.224904300000000, 0.250000000000000, 0.758627685000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.724904300000000, 0.250000000000000, 0.758627685000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.025095700000000, 0.750000000000000, 0.008627685000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.525095700000000, 0.750000000000000, 0.008627685000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.025095700000000, 0.750000000000000, 0.508627685000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.525095700000000, 0.750000000000000, 0.508627685000000 ] mass: 138.905470 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.918924560000000, 0.283429920000000, 0.235998380000000 ] - [ 0.343694200000000, -2.345766650000000, 0.133954560000000 ] - [ 0.216778310000000, 0.116427590000000, -2.714483800000000 ]- # 2 (O) - [ -2.918924560000000, 0.283429920000000, -0.235998380000000 ] - [ 0.343694200000000, -2.345766650000000, -0.133954560000000 ] - [ -0.216778310000000, -0.116427590000000, -2.714483800000000 ]- # 3 (O) - [ -2.918924560000000, -0.283429920000000, -0.235998380000000 ] - [ -0.343694200000000, -2.345766650000000, 0.133954560000000 ] - [ -0.216778310000000, 0.116427590000000, -2.714483800000000 ]- # 4 (O) - [ -2.918924560000000, -0.283429920000000, 0.235998380000000 ] - [ -0.343694200000000, -2.345766650000000, -0.133954560000000 ] - [ 0.216778310000000, -0.116427590000000, -2.714483800000000 ]- # 5 (O) - [ -2.918924560000000, 0.283429920000000, 0.235998380000000 ] - [ 0.343694200000000, -2.345766650000000, 0.133954560000000 ] - [ 0.216778310000000, 0.116427590000000, -2.714483800000000 ]- # 6 (O) - 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[ -2.365378720000000, 0.000000000000000, -0.505939800000000 ] - [ 0.000000000000000, -2.839130740000000, 0.000000000000000 ] - [ -0.548021870000000, 0.000000000000000, -2.930650980000000 ]- # 12 (O) - [ -2.365378720000000, 0.000000000000000, 0.505939800000000 ] - [ 0.000000000000000, -2.839130740000000, 0.000000000000000 ] - [ 0.548021870000000, 0.000000000000000, -2.930650980000000 ]- # 13 (Y) - [ 3.939333690000000, 0.182301150000000, 0.211613680000000 ] - [ 0.123288120000000, 3.858874750000000, -0.302484870000000 ] - [ 0.089060580000000, -0.125455150000000, 3.984084410000000 ]- # 14 (Y) - [ 3.939333690000000, 0.182301150000000, -0.211613680000000 ] - [ 0.123288120000000, 3.858874750000000, 0.302484870000000 ] - [ -0.089060580000000, 0.125455150000000, 3.984084410000001 ]- # 15 (Y) - [ 3.939333690000000, -0.182301150000000, -0.211613680000000 ] - [ -0.123288120000000, 3.858874750000000, -0.302484870000000 ] - [ -0.089060580000000, -0.125455150000000, 3.984084410000001 ]- # 16 (Y) - [ 3.939333690000000, -0.182301150000000, 0.211613680000000 ] - [ -0.123288120000000, 3.858874750000000, 0.302484870000000 ] - [ 0.089060580000000, 0.125455150000000, 3.984084410000001 ]- # 17 (La) - [ 4.263894150000000, 0.000000000000000, -0.153774610000000 ] - [ 0.000000000000000, 3.671789300000000, 0.000000000000000 ] - [ -0.358310950000000, 0.000000000000000, 4.375534160000000 ]- # 18 (La) - [ 4.263894150000000, 0.000000000000000, 0.153774610000000 ] - [ 0.000000000000000, 3.671789300000000, 0.000000000000000 ] - [ 0.358310950000000, 0.000000000000000, 4.375534160000000 ]- # 19 (La) - [ 4.263894150000000, 0.000000000000000, 0.153774610000000 ] - [ 0.000000000000000, 3.671789300000000, 0.000000000000000 ] - [ 0.358310950000000, 0.000000000000000, 4.375534160000000 ]- # 20 (La) - [ 4.263894150000000, 0.000000000000000, -0.153774610000000 ] - [ 0.000000000000000, 3.671789300000000, 0.000000000000000 ] - [ -0.358310950000000, 0.000000000000000, 4.375534160000000 ]dielectric_constant: - [ 4.700682810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.460135770000000, 0.000000000000000 ] - 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