# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5905a397-ac1e-480e-9750-823f87e76df8/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 LiCa10MgSb9 / P4_2/mnm (136) / materials id 569282](https://mdr.nims.go.jp/datasets/19c757b5-fd8d-40f4-83c6-39ee4bc0e159) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.773995720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.773995720000000, 0.000000000000000 ] # b - 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symbol: Sb # 70 coordinates: [ 0.969342070000000, 0.665121260000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 71 coordinates: [ 0.687215520000000, 0.687215520000000, 0.828198120000000 ] mass: 121.760000 - symbol: Sb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.635548210000000 ] mass: 121.760000 - symbol: Sb # 73 coordinates: [ 0.276910990000000, 0.723089010000000, 0.179510380000000 ] mass: 121.760000 - symbol: Sb # 74 coordinates: [ 0.030657930000000, 0.334878740000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 75 coordinates: [ 0.530657930000000, 0.165121260000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 76 coordinates: [ 0.276910990000000, 0.723089010000000, 0.820489620000000 ] mass: 121.760000 - symbol: Sb # 77 coordinates: [ 0.665121260000000, 0.969342070000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 78 coordinates: [ 0.469342070000000, 0.834878740000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 79 coordinates: [ 0.223089010000000, 0.223089010000000, 0.679510380000000 ] mass: 121.760000 - symbol: Sb # 80 coordinates: [ 0.126818200000000, 0.126818200000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 81 coordinates: [ 0.723089010000000, 0.276910990000000, 0.179510380000000 ] mass: 121.760000 - symbol: Sb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.135548210000000 ] mass: 121.760000 - symbol: Sb # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 84 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.084932933880835, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084932933880835, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.059011090086935 ] # c*unit_cell: lattice: - [ 11.773995720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.773995720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.945967249999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.781358120000000, 0.218641880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.218641880000000, 0.781358120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.718641880000000, 0.718641880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.281358120000000, 0.281358120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.485325510000000, 0.837862020000000, 0.102845670000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.514674490000000, 0.162137980000000, 0.897154330000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.247737850000000, 0.512490600000000, 0.689695870000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647202090000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.752262150000000, 0.487509400000000, 0.310304130000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.487509400000000, 0.752262150000000, 0.689695870000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.014674490000000, 0.337862020000000, 0.397154330000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.162137980000000, 0.514674490000000, 0.897154330000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.012490600000000, 0.252262150000000, 0.189695870000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.337862020000000, 0.014674490000000, 0.602845670000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.512490600000000, 0.247737850000000, 0.689695870000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.747737850000000, 0.987509400000000, 0.810304130000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.837862020000000, 0.485325510000000, 0.102845670000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.987509400000000, 0.747737850000000, 0.810304130000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.662137980000000, 0.985325510000000, 0.397154330000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.337862020000000, 0.014674490000000, 0.397154330000000 ] mass: 40.078000 reduced_to: 20 - symbol: Ca # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.852797910000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.752262150000000, 0.487509400000000, 0.689695870000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.985325510000000, 0.662137980000000, 0.397154330000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.014674490000000, 0.337862020000000, 0.602845670000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.247737850000000, 0.512490600000000, 0.310304130000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.818187060000000, 0.181812940000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 26 - symbol: Ca # 27 coordinates: [ 0.512490600000000, 0.247737850000000, 0.310304130000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.837862020000000, 0.485325510000000, 0.897154330000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.147202090000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.985325510000000, 0.662137980000000, 0.602845670000000 ] mass: 40.078000 reduced_to: 30 - symbol: Ca # 31 coordinates: [ 0.747737850000000, 0.987509400000000, 0.189695870000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.487509400000000, 0.752262150000000, 0.310304130000000 ] mass: 40.078000 reduced_to: 32 - symbol: Ca # 33 coordinates: [ 0.987509400000000, 0.747737850000000, 0.189695870000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.681812940000000, 0.681812940000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 34 - symbol: Ca # 35 coordinates: [ 0.252262150000000, 0.012490600000000, 0.189695870000000 ] mass: 40.078000 reduced_to: 35 - symbol: Ca # 36 coordinates: [ 0.662137980000000, 0.985325510000000, 0.602845670000000 ] mass: 40.078000 reduced_to: 36 - symbol: Ca # 37 coordinates: [ 0.012490600000000, 0.252262150000000, 0.810304130000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.318187060000000, 0.318187060000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 38 - symbol: Ca # 39 coordinates: [ 0.514674490000000, 0.162137980000000, 0.102845670000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352797910000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.252262150000000, 0.012490600000000, 0.810304130000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.485325510000000, 0.837862020000000, 0.897154330000000 ] mass: 40.078000 reduced_to: 42 - symbol: Ca # 43 coordinates: [ 0.162137980000000, 0.514674490000000, 0.102845670000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 44 coordinates: [ 0.181812940000000, 0.818187060000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 44 - symbol: Mg # 45 coordinates: [ 0.102966810000000, 0.102966810000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.397033190000000, 0.602966810000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 46 - symbol: Mg # 47 coordinates: [ 0.602966810000000, 0.397033190000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 47 - symbol: Mg # 48 coordinates: [ 0.897033190000000, 0.897033190000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 48 - symbol: Sb # 49 coordinates: [ 0.223089010000000, 0.223089010000000, 0.320489620000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.373181800000000, 0.626818200000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.187215520000000, 0.812784480000000, 0.671801880000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.626818200000000, 0.373181800000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.312784480000000, 0.312784480000000, 0.828198120000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.334878740000000, 0.030657930000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 54 - 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symbol: Sb # 64 coordinates: [ 0.165121260000000, 0.530657930000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 65 coordinates: [ 0.776910990000000, 0.776910990000000, 0.679510380000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.812784480000000, 0.187215520000000, 0.671801880000000 ] mass: 121.760000 reduced_to: 66 - symbol: Sb # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864451790000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 68 coordinates: [ 0.776910990000000, 0.776910990000000, 0.320489620000000 ] mass: 121.760000 reduced_to: 68 - symbol: Sb # 69 coordinates: [ 0.500000000000000, 0.500000000000000, 0.364451790000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.969342070000000, 0.665121260000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 70 - symbol: Sb # 71 coordinates: [ 0.687215520000000, 0.687215520000000, 0.828198120000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.635548210000000 ] mass: 121.760000 reduced_to: 72 - symbol: Sb # 73 coordinates: [ 0.276910990000000, 0.723089010000000, 0.179510380000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.030657930000000, 0.334878740000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 74 - symbol: Sb # 75 coordinates: [ 0.530657930000000, 0.165121260000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 76 coordinates: [ 0.276910990000000, 0.723089010000000, 0.820489620000000 ] mass: 121.760000 reduced_to: 76 - symbol: Sb # 77 coordinates: [ 0.665121260000000, 0.969342070000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.469342070000000, 0.834878740000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 78 - symbol: Sb # 79 coordinates: [ 0.223089010000000, 0.223089010000000, 0.679510380000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 80 coordinates: [ 0.126818200000000, 0.126818200000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 80 - symbol: Sb # 81 coordinates: [ 0.723089010000000, 0.276910990000000, 0.179510380000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.135548210000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 84 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 84supercell: lattice: - [ 11.773995720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.773995720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.945967249999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.781358120000000, 0.218641880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.218641880000000, 0.781358120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.718641880000000, 0.718641880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.281358120000000, 0.281358120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - 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