# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a659526-1261-4013-a20b-3047de44fd12/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 NaLaMgTeO6 / P2_1/m (11) / materials id 9239](https://mdr.nims.go.jp/datasets/de25a89a-c917-403c-8695-a0d6d0bc1216) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.572712890000000, 0.000000000000000, -0.002368870000000 ] # a - [ 0.000000000000000, 5.537755290000000, 0.000000000000000 ] # b - 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symbol: La # 20 coordinates: [ 0.255791300000000, 0.250000000000000, 0.498473070000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.179446198042329, 0.000000000000000, 0.000903760855612 ] # a* - [ 0.000000000000000, 0.180578582409697, 0.000000000000000 ] # b* - [ 0.000054123653838, 0.000000000000000, 0.127324666780121 ] # c*unit_cell: lattice: - [ 5.572712890000000, 0.000000000000000, -0.002368870000000 ] # a - [ 0.000000000000000, 5.537755290000000, 0.000000000000000 ] # b - [ -0.039555570000000, 0.000000000000000, 7.853954510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.309708220000000, 0.750000000000000, 0.494826140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.690291780000000, 0.250000000000000, 0.505173860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.165808170000000, 0.750000000000000, 0.013025080000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.834191830000000, 0.250000000000000, 0.986974920000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: O # 36 coordinates: [ 0.998243140000000, 0.745943405000000, 0.696887510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.001756860000000, 0.495943405000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.501756860000000, 0.495943405000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.001756860000000, 0.995943405000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.501756860000000, 0.995943405000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.001756860000000, 0.254056595000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.501756860000000, 0.254056595000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.001756860000000, 0.754056595000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.501756860000000, 0.754056595000000, 0.303112490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.498243140000000, 0.004056595000000, 0.696887510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.998243140000000, 0.004056595000000, 0.696887510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.498243140000000, 0.504056595000000, 0.696887510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.998243140000000, 0.504056595000000, 0.696887510000000 ] mass: 15.999400 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.367411865000000, 0.375000000000000, 0.999439940000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.867411865000000, 0.375000000000000, 0.999439940000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.367411865000000, 0.875000000000000, 0.999439940000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.867411865000000, 0.875000000000000, 0.999439940000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.132588135000000, 0.125000000000000, 0.000560060000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.632588135000000, 0.125000000000000, 0.000560060000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.132588135000000, 0.625000000000000, 0.000560060000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.632588135000000, 0.625000000000000, 0.000560060000000 ] mass: 22.989769 reduced_to: 53 - symbol: Mg # 57 coordinates: [ 0.376104965000000, 0.125000000000000, 0.232755200000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.876104965000000, 0.125000000000000, 0.232755200000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 59 coordinates: [ 0.376104965000000, 0.625000000000000, 0.232755200000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 60 coordinates: [ 0.876104965000000, 0.625000000000000, 0.232755200000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 61 coordinates: [ 0.123895035000000, 0.375000000000000, 0.767244800000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.623895035000000, 0.375000000000000, 0.767244800000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 63 coordinates: [ 0.123895035000000, 0.875000000000000, 0.767244800000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 64 coordinates: [ 0.623895035000000, 0.875000000000000, 0.767244800000000 ] mass: 24.305000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.121880165000000, 0.375000000000000, 0.244892970000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.621880165000000, 0.375000000000000, 0.244892970000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.121880165000000, 0.875000000000000, 0.244892970000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.621880165000000, 0.875000000000000, 0.244892970000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.378119835000000, 0.125000000000000, 0.755107030000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.878119835000000, 0.125000000000000, 0.755107030000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.378119835000000, 0.625000000000000, 0.755107030000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.878119835000000, 0.625000000000000, 0.755107030000000 ] mass: 127.600000 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.372104350000000, 0.375000000000000, 0.501526930000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.872104350000000, 0.375000000000000, 0.501526930000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.372104350000000, 0.875000000000000, 0.501526930000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.872104350000000, 0.875000000000000, 0.501526930000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.127895650000000, 0.125000000000000, 0.498473070000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.627895650000000, 0.125000000000000, 0.498473070000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.127895650000000, 0.625000000000000, 0.498473070000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.627895650000000, 0.625000000000000, 0.498473070000000 ] mass: 138.905470 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.409815380000000, 0.000000000000000, -0.268065350000000 ] - [ 0.000000000000000, -2.083785330000000, 0.000000000000000 ] - [ -0.134393410000000, 0.000000000000000, -1.923525320000000 ]- # 2 (O) - [ -2.409815380000000, 0.000000000000000, -0.268065350000000 ] - [ 0.000000000000000, -2.083785330000000, 0.000000000000000 ] - [ -0.134393410000000, 0.000000000000000, -1.923525320000000 ]- # 3 (O) - [ -1.363821970000000, 0.000000000000000, -0.053507400000000 ] - [ 0.000000000000000, -1.301915440000000, 0.000000000000000 ] - [ -0.120150870000000, 0.000000000000000, -2.994923940000000 ]- # 4 (O) - [ -1.363821970000000, 0.000000000000000, -0.053507400000000 ] - [ 0.000000000000000, -1.301915440000000, 0.000000000000000 ] - [ -0.120150870000000, 0.000000000000000, -2.994923940000000 ]- # 5 (O) - [ -2.087504170000000, 0.436646500000000, -0.024256360000000 ] - [ 0.517037880000000, -2.177584770000000, 0.029356210000000 ] - [ 0.041987760000000, 0.005998200000000, -1.634807060000000 ]- # 6 (O) - [ -2.087504170000000, -0.436646500000000, -0.024256360000000 ] - [ -0.517037880000000, -2.177584770000000, -0.029356210000000 ] - [ 0.041987760000000, -0.005998200000000, -1.634807060000000 ]- # 7 (O) - [ -2.087504170000000, 0.436646500000000, -0.024256360000000 ] - [ 0.517037880000000, -2.177584770000000, 0.029356210000000 ] - [ 0.041987760000000, 0.005998200000000, -1.634807060000000 ]- # 8 (O) - [ -2.087504170000000, -0.436646500000000, -0.024256360000000 ] - [ -0.517037880000000, -2.177584770000000, -0.029356210000000 ] - [ 0.041987760000000, -0.005998200000000, -1.634807060000000 ]- # 9 (O) - [ -2.354872430000000, -0.182943890000000, 0.148764630000000 ] - [ -0.141783420000000, -2.274839470000000, 0.183757730000000 ] - [ 0.115819300000000, 0.070737050000000, -1.679527370000000 ]- # 10 (O) - [ -2.354872430000000, 0.182943890000000, 0.148764630000000 ] - [ 0.141783420000000, -2.274839470000000, -0.183757730000000 ] - [ 0.115819300000000, -0.070737050000000, -1.679527370000000 ]- # 11 (O) - [ -2.354872430000000, -0.182943890000000, 0.148764630000000 ] - [ -0.141783420000000, -2.274839470000000, 0.183757730000000 ] - [ 0.115819300000000, 0.070737050000000, -1.679527370000000 ]- # 12 (O) - [ -2.354872430000000, 0.182943890000000, 0.148764630000000 ] - [ 0.141783420000000, -2.274839470000000, -0.183757730000000 ] - [ 0.115819300000000, -0.070737050000000, -1.679527370000000 ]- # 13 (Na) - [ 1.130515830000000, 0.000000000000000, -0.043056080000000 ] - [ 0.000000000000000, 1.147141790000000, 0.000000000000000 ] - [ 0.017259080000000, 0.000000000000000, 1.389518410000000 ]- # 14 (Na) - [ 1.130515830000000, 0.000000000000000, -0.043056080000000 ] - [ 0.000000000000000, 1.147141790000000, 0.000000000000000 ] - [ 0.017259080000000, 0.000000000000000, 1.389518410000000 ]- # 15 (Mg) - [ 2.417407880000000, 0.000000000000000, 0.152108050000000 ] - [ 0.000000000000000, 2.372032930000000, 0.000000000000000 ] - [ -0.237567460000000, 0.000000000000000, 2.493634780000000 ]- # 16 (Mg) - [ 2.417407880000000, 0.000000000000000, 0.152108050000000 ] - [ 0.000000000000000, 2.372032930000000, 0.000000000000000 ] - [ -0.237567460000000, 0.000000000000000, 2.493634780000000 ]- # 17 (Te) - [ 4.549297200000000, 0.000000000000000, 0.057752890000000 ] - [ 0.000000000000000, 4.538236690000000, 0.000000000000000 ] - [ 0.099362240000000, 0.000000000000000, 4.601789060000000 ]- # 18 (Te) - [ 4.549297200000000, 0.000000000000000, 0.057752890000000 ] - [ 0.000000000000000, 4.538236690000000, 0.000000000000000 ] - [ 0.099362240000000, 0.000000000000000, 4.601789060000000 ]- # 19 (La) - [ 4.561169620000000, 0.000000000000000, -0.094248680000000 ] - [ 0.000000000000000, 4.233137860000000, 0.000000000000000 ] - [ 0.059876290000000, 0.000000000000000, 3.062175860000000 ]- # 20 (La) - [ 4.561169620000000, 0.000000000000000, -0.094248680000000 ] - [ 0.000000000000000, 4.233137860000000, 0.000000000000000 ] - [ 0.059876290000000, 0.000000000000000, 3.062175860000000 ]dielectric_constant: - [ 4.018172010000000, 0.000000000000000, 0.000553670000000 ] - [ 0.000000000000000, 3.971388200000000, 0.000000000000000 ] - [ 0.000528820000000, 0.000000000000000, 3.726173430000000 ]displacements:- atom: 1 displacement: [ 0.0099999990965189, 0.0000000000000000, -0.0000042508376669 ] forces: - 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