# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d00cac5-961d-4ad6-bf70-916bb44aea4b/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 LiMgAsO4 / Pnma (62) / materials id 8870](https://mdr.nims.go.jp/datasets/f8197981-e91a-4bd7-8380-90f991b659da) ## 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: - [ 10.415446660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.951415160000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.670216030000000, 0.969562170000000, 0.723162110000000 ] mass: 15.999400 - symbol: Mg # 21 coordinates: [ 0.774091300000000, 0.750000000000000, 0.006965470000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.225908700000000, 0.250000000000000, 0.993034530000000 ] mass: 24.305000 - symbol: Mg # 23 coordinates: [ 0.274091300000000, 0.750000000000000, 0.493034530000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.725908700000000, 0.250000000000000, 0.506965470000000 ] mass: 24.305000 - symbol: As # 25 coordinates: [ 0.906629500000000, 0.250000000000000, 0.066211000000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.406629500000000, 0.250000000000000, 0.433789000000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.093370500000000, 0.750000000000000, 0.933789000000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.593370500000000, 0.750000000000000, 0.566211000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.096011244898450, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 76 coordinates: [ 0.055814190000000, 0.625000000000000, 0.602840215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.670216030000000, 0.484781085000000, 0.361581055000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.670216030000000, 0.984781085000000, 0.361581055000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.670216030000000, 0.484781085000000, 0.861581055000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.670216030000000, 0.984781085000000, 0.861581055000000 ] mass: 15.999400 reduced_to: 77 - symbol: Mg # 81 coordinates: [ 0.774091300000000, 0.375000000000000, 0.003482735000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 82 coordinates: [ 0.774091300000000, 0.875000000000000, 0.003482735000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 83 coordinates: [ 0.774091300000000, 0.375000000000000, 0.503482735000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 84 coordinates: [ 0.774091300000000, 0.875000000000000, 0.503482735000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 85 coordinates: [ 0.225908700000000, 0.125000000000000, 0.496517265000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 86 coordinates: [ 0.225908700000000, 0.625000000000000, 0.496517265000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 87 coordinates: [ 0.225908700000000, 0.125000000000000, 0.996517265000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 88 coordinates: [ 0.225908700000000, 0.625000000000000, 0.996517265000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 89 coordinates: [ 0.274091300000000, 0.375000000000000, 0.246517265000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.274091300000000, 0.875000000000000, 0.246517265000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.274091300000000, 0.375000000000000, 0.746517265000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 92 coordinates: [ 0.274091300000000, 0.875000000000000, 0.746517265000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 93 coordinates: [ 0.725908700000000, 0.125000000000000, 0.253482735000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 94 coordinates: [ 0.725908700000000, 0.625000000000000, 0.253482735000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 95 coordinates: [ 0.725908700000000, 0.125000000000000, 0.753482735000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 96 coordinates: [ 0.725908700000000, 0.625000000000000, 0.753482735000000 ] mass: 24.305000 reduced_to: 93 - symbol: As # 97 coordinates: [ 0.906629500000000, 0.125000000000000, 0.033105500000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.906629500000000, 0.625000000000000, 0.033105500000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.906629500000000, 0.125000000000000, 0.533105500000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.906629500000000, 0.625000000000000, 0.533105500000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.406629500000000, 0.125000000000000, 0.216894500000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 102 coordinates: [ 0.406629500000000, 0.625000000000000, 0.216894500000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 103 coordinates: [ 0.406629500000000, 0.125000000000000, 0.716894500000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 104 coordinates: [ 0.406629500000000, 0.625000000000000, 0.716894500000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 105 coordinates: [ 0.093370500000000, 0.375000000000000, 0.466894500000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 106 coordinates: [ 0.093370500000000, 0.875000000000000, 0.466894500000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 107 coordinates: [ 0.093370500000000, 0.375000000000000, 0.966894500000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 108 coordinates: [ 0.093370500000000, 0.875000000000000, 0.966894500000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 109 coordinates: [ 0.593370500000000, 0.375000000000000, 0.283105500000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.593370500000000, 0.875000000000000, 0.283105500000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.593370500000000, 0.375000000000000, 0.783105500000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.593370500000000, 0.875000000000000, 0.783105500000000 ] mass: 74.921600 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.895656020000000, -0.245754210000000, -0.070626400000000 ] - [ -0.180658230000000, 1.051901550000000, 0.122359520000000 ] - [ 0.078463440000000, -0.083574190000000, 1.335112000000000 ]- # 2 (Li) - [ 0.895656020000000, -0.245754210000000, 0.070626400000000 ] - [ -0.180658230000000, 1.051901550000000, -0.122359520000000 ] - [ -0.078463440000000, 0.083574190000000, 1.335112000000000 ]- # 3 (Li) - [ 0.895656020000000, 0.245754210000000, -0.070626400000000 ] - [ 0.180658230000000, 1.051901550000000, -0.122359520000000 ] - [ 0.078463440000000, 0.083574190000000, 1.335112000000000 ]- # 4 (Li) - [ 0.895656020000000, 0.245754210000000, 0.070626400000000 ] - [ 0.180658230000000, 1.051901550000000, 0.122359520000000 ] - [ -0.078463440000000, -0.083574190000000, 1.335112000000000 ]- # 5 (O) - [ -1.500702580000000, 0.230276500000000, 0.204184130000000 ] - 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