# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f9971bf-394b-47fc-919a-e89ac4394126/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 LuSeClO3 / Pnma (62) / materials id 23096](https://mdr.nims.go.jp/datasets/091c1737-188d-4beb-b5bb-951a0d0a057b) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.053293840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.762399600000000, 0.000000000000000 ] # b - 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symbol: Se # 20 coordinates: [ 0.798258690000000, 0.750000000000000, 0.633592280000000 ] mass: 78.960000 - symbol: Lu # 21 coordinates: [ 0.098122770000000, 0.250000000000000, 0.960685760000000 ] mass: 174.966800 - symbol: Lu # 22 coordinates: [ 0.901877230000000, 0.750000000000000, 0.039314240000000 ] mass: 174.966800 - symbol: Lu # 23 coordinates: [ 0.598122770000000, 0.250000000000000, 0.539314240000000 ] mass: 174.966800 - symbol: Lu # 24 coordinates: [ 0.401877230000000, 0.750000000000000, 0.460685760000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.141777731466239, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147876502299568, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116068713174974 ] # c*unit_cell: lattice: - [ 7.053293840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.762399600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.615586170000000 ] # c points: - symbol: O # 1 coordinates: [ 0.642009530000000, 0.930342570000000, 0.565988190000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Cl # 57 coordinates: [ 0.281326110000000, 0.375000000000000, 0.182793770000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.781326110000000, 0.375000000000000, 0.182793770000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.281326110000000, 0.875000000000000, 0.182793770000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.781326110000000, 0.875000000000000, 0.182793770000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.468673890000000, 0.125000000000000, 0.682793770000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.968673890000000, 0.125000000000000, 0.682793770000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.468673890000000, 0.625000000000000, 0.682793770000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.968673890000000, 0.625000000000000, 0.682793770000000 ] mass: 35.453000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.100870655000000, 0.125000000000000, 0.366407720000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.600870655000000, 0.125000000000000, 0.366407720000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.100870655000000, 0.625000000000000, 0.366407720000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.600870655000000, 0.625000000000000, 0.366407720000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.350870655000000, 0.125000000000000, 0.133592280000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.850870655000000, 0.125000000000000, 0.133592280000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.350870655000000, 0.625000000000000, 0.133592280000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.850870655000000, 0.625000000000000, 0.133592280000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.149129345000000, 0.375000000000000, 0.866407720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.649129345000000, 0.375000000000000, 0.866407720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.149129345000000, 0.875000000000000, 0.866407720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.649129345000000, 0.875000000000000, 0.866407720000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.399129345000000, 0.375000000000000, 0.633592280000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.899129345000000, 0.375000000000000, 0.633592280000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.399129345000000, 0.875000000000000, 0.633592280000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.899129345000000, 0.875000000000000, 0.633592280000000 ] mass: 78.960000 reduced_to: 77 - symbol: Lu # 81 coordinates: [ 0.049061385000000, 0.125000000000000, 0.960685760000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 82 coordinates: [ 0.549061385000000, 0.125000000000000, 0.960685760000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 83 coordinates: [ 0.049061385000000, 0.625000000000000, 0.960685760000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 84 coordinates: [ 0.549061385000000, 0.625000000000000, 0.960685760000000 ] mass: 174.966800 reduced_to: 81 - symbol: Lu # 85 coordinates: [ 0.450938615000000, 0.375000000000000, 0.039314240000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 86 coordinates: [ 0.950938615000000, 0.375000000000000, 0.039314240000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 87 coordinates: [ 0.450938615000000, 0.875000000000000, 0.039314240000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 88 coordinates: [ 0.950938615000000, 0.875000000000000, 0.039314240000000 ] mass: 174.966800 reduced_to: 85 - symbol: Lu # 89 coordinates: [ 0.299061385000000, 0.125000000000000, 0.539314240000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 90 coordinates: [ 0.799061385000000, 0.125000000000000, 0.539314240000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 91 coordinates: [ 0.299061385000000, 0.625000000000000, 0.539314240000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 92 coordinates: [ 0.799061385000000, 0.625000000000000, 0.539314240000000 ] mass: 174.966800 reduced_to: 89 - symbol: Lu # 93 coordinates: [ 0.200938615000000, 0.375000000000000, 0.460685760000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 94 coordinates: [ 0.700938615000000, 0.375000000000000, 0.460685760000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 95 coordinates: [ 0.200938615000000, 0.875000000000000, 0.460685760000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 96 coordinates: [ 0.700938615000000, 0.875000000000000, 0.460685760000000 ] mass: 174.966800 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.747178380000000, 0.238035590000000, -0.398062810000000 ] - [ 0.759572310000000, -2.761771220000000, 0.287888240000000 ] - [ -0.829187450000000, 0.516553420000000, -1.298796870000000 ]- # 2 (O) - [ -1.747178380000000, -0.238035590000000, -0.398062810000000 ] - [ -0.759572310000000, -2.761771220000000, -0.287888240000000 ] - [ -0.829187450000000, -0.516553420000000, -1.298796870000000 ]- # 3 (O) - [ -1.747178380000000, -0.238035590000000, 0.398062810000000 ] - [ -0.759572310000000, -2.761771220000000, 0.287888240000000 ] - [ 0.829187450000000, 0.516553420000000, -1.298796870000000 ]- # 4 (O) - [ -1.747178380000000, 0.238035590000000, 0.398062810000000 ] - [ 0.759572310000000, -2.761771220000000, -0.287888240000000 ] - [ 0.829187450000000, -0.516553420000000, -1.298796870000000 ]- # 5 (O) - [ -1.747178380000000, 0.238035590000000, -0.398062810000000 ] - [ 0.759572310000000, -2.761771220000000, 0.287888240000000 ] - [ -0.829187450000000, 0.516553420000000, -1.298796870000000 ]- # 6 (O) - [ -1.747178380000000, -0.238035590000000, -0.398062810000000 ] - [ -0.759572310000000, -2.761771220000000, -0.287888240000000 ] - [ -0.829187450000000, -0.516553420000000, -1.298796870000000 ]- # 7 (O) - [ -1.747178380000000, -0.238035590000000, 0.398062810000000 ] - [ -0.759572310000000, -2.761771220000000, 0.287888240000000 ] - [ 0.829187450000000, 0.516553420000000, -1.298796870000000 ]- # 8 (O) - [ -1.181815650000000, 0.000000000000000, 0.915798240000000 ] - [ 0.000000000000000, -0.798696150000000, 0.000000000000000 ] - [ 0.119999750000000, 0.000000000000000, -3.677397560000000 ]- # 9 (O) - [ -1.181815650000000, 0.000000000000000, -0.915798240000000 ] - [ 0.000000000000000, -0.798696150000000, 0.000000000000000 ] - [ -0.119999750000000, 0.000000000000000, -3.677397560000000 ]- # 10 (O) - [ -1.181815650000000, 0.000000000000000, -0.915798240000000 ] - [ 0.000000000000000, -0.798696150000000, 0.000000000000000 ] - [ -0.119999750000000, 0.000000000000000, -3.677397560000000 ]- # 11 (O) - [ -1.181815650000000, 0.000000000000000, 0.915798240000000 ] - [ 0.000000000000000, -0.798696150000000, 0.000000000000000 ] - [ 0.119999750000000, 0.000000000000000, -3.677397560000000 ]- # 12 (O) - [ -1.747178380000000, 0.238035590000000, 0.398062810000000 ] - [ 0.759572310000000, -2.761771220000000, -0.287888240000000 ] - [ 0.829187450000000, -0.516553420000000, -1.298796870000000 ]- # 13 (Cl) - [ -1.430916530000000, 0.000000000000000, 0.512318450000000 ] - [ 0.000000000000000, -0.830130050000000, 0.000000000000000 ] - 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