# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b8f4d22-5fda-44d3-93b1-e1b7053484a5/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 SbSe6IF6 / P2/c (13) / materials id 559000](https://mdr.nims.go.jp/datasets/482452c7-f6e7-4e9d-b806-adfcb2066a7e) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.421322790000000, 0.000000000000000, 0.063940810000000 ] # a - [ 0.000000000000000, 6.867420080000000, 0.000000000000000 ] # b - 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symbol: F # 25 coordinates: [ 0.912210340000000, 0.893171590000000, 0.603038100000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.205825090000000, 0.876026510000000, 0.612383760000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.087789660000000, 0.106828410000000, 0.396961900000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.931555060000000, 0.224452140000000, 0.887750350000000 ] mass: 18.998403 reduced_to: 28supercell: lattice: - [ 18.842645579999999, 0.000000000000000, 0.127881620000000 ] # a - [ 0.000000000000000, 13.734840159999999, 0.000000000000000 ] # b - [ -5.847422970000000, 0.000000000000000, 10.037529050000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - 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symbol: F # 85 coordinates: [ 0.465777530000000, 0.387773930000000, 0.387750350000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.965777530000000, 0.387773930000000, 0.387750350000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.465777530000000, 0.887773930000000, 0.387750350000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.965777530000000, 0.887773930000000, 0.387750350000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.397087455000000, 0.061986745000000, 0.387616240000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.897087455000000, 0.061986745000000, 0.387616240000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.397087455000000, 0.561986745000000, 0.387616240000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.897087455000000, 0.561986745000000, 0.387616240000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.043894830000000, 0.446585795000000, 0.896961900000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.543894830000000, 0.446585795000000, 0.896961900000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.043894830000000, 0.946585795000000, 0.896961900000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.543894830000000, 0.946585795000000, 0.896961900000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.456105170000000, 0.446585795000000, 0.603038100000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.956105170000000, 0.446585795000000, 0.603038100000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.456105170000000, 0.946585795000000, 0.603038100000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.956105170000000, 0.946585795000000, 0.603038100000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.102912545000000, 0.438013255000000, 0.612383760000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.602912545000000, 0.438013255000000, 0.612383760000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.102912545000000, 0.938013255000000, 0.612383760000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.602912545000000, 0.938013255000000, 0.612383760000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.043894830000000, 0.053414205000000, 0.396961900000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.543894830000000, 0.053414205000000, 0.396961900000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.043894830000000, 0.553414205000000, 0.396961900000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.543894830000000, 0.553414205000000, 0.396961900000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.465777530000000, 0.112226070000000, 0.887750350000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.965777530000000, 0.112226070000000, 0.887750350000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.465777530000000, 0.612226070000000, 0.887750350000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.965777530000000, 0.612226070000000, 0.887750350000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Sb) - [ 5.716415910000000, -0.325508300000000, 0.115101240000000 ] - [ -0.197877760000000, 4.599902570000000, 0.330946380000000 ] - [ 0.442188980000000, -0.358719550000000, 4.693718540000000 ]- # 2 (Sb) - [ 5.716415910000000, 0.325508300000000, 0.115101240000000 ] - [ 0.197877760000000, 4.599902570000000, -0.330946380000000 ] - [ 0.442188980000000, 0.358719550000000, 4.693718540000000 ]- # 3 (Se) - [ -0.552942110000000, -0.026493930000000, 0.632136540000000 ] - [ 0.528141300000000, 1.063562980000000, 0.009143650000000 ] - [ 1.143498180000000, 0.195855800000000, -0.293774240000000 ]- # 4 (Se) - [ -0.552942110000000, -0.026493930000000, 0.632136540000000 ] - [ 0.528141300000000, 1.063562980000000, 0.009143650000000 ] - [ 1.143498180000000, 0.195855800000000, -0.293774240000000 ]- # 5 (Se) - [ 0.137603480000000, 0.316972390000000, -0.214680610000000 ] - [ -0.230482450000000, -0.500734810000000, -0.171799680000000 ] - [ 0.392808330000000, -0.070125280000000, 0.801766730000000 ]- # 6 (Se) - [ 0.137603480000000, 0.316972390000000, -0.214680610000000 ] - [ -0.230482450000000, -0.500734810000000, -0.171799680000000 ] - [ 0.392808330000000, -0.070125280000000, 0.801766730000000 ]- # 7 (Se) - [ 0.462773980000000, 0.675786070000000, 0.287494300000000 ] - [ -0.411351520000000, 0.545675560000000, -0.188470610000000 ] - [ -0.086644420000000, -0.216578760000000, -0.144542100000000 ]- # 8 (Se) - [ -0.552942110000000, 0.026493930000000, 0.632136540000000 ] - [ -0.528141300000000, 1.063562980000000, -0.009143650000000 ] - [ 1.143498180000000, -0.195855800000000, -0.293774240000000 ]- # 9 (Se) - [ 0.462773980000000, 0.675786070000000, 0.287494300000000 ] - [ -0.411351520000000, 0.545675560000000, -0.188470610000000 ] - [ -0.086644420000000, -0.216578760000000, -0.144542100000000 ]- # 10 (Se) - [ 0.137603480000000, -0.316972390000000, -0.214680610000000 ] - [ 0.230482450000000, -0.500734810000000, 0.171799680000000 ] - [ 0.392808330000000, 0.070125280000000, 0.801766730000000 ]- # 11 (Se) - [ 0.137603480000000, -0.316972390000000, -0.214680610000000 ] - [ 0.230482450000000, -0.500734810000000, 0.171799680000000 ] - [ 0.392808330000000, 0.070125280000000, 0.801766730000000 ]- # 12 (Se) - [ -0.552942110000000, 0.026493930000000, 0.632136540000000 ] - [ -0.528141300000000, 1.063562980000000, -0.009143650000000 ] - [ 1.143498180000000, -0.195855800000000, -0.293774240000000 ]- # 13 (Se) - [ 0.462773980000000, -0.675786070000000, 0.287494300000000 ] - [ 0.411351520000000, 0.545675560000000, 0.188470610000000 ] - [ -0.086644420000000, 0.216578760000000, -0.144542100000000 ]- # 14 (Se) - [ 0.462773980000000, -0.675786070000000, 0.287494300000000 ] - [ 0.411351520000000, 0.545675560000000, 0.188470610000000 ] - [ -0.086644420000000, 0.216578760000000, -0.144542100000000 ]- # 15 (I) - [ 2.067572540000000, 0.000000000000000, -1.175764240000000 ] - [ 0.000000000000000, -0.261868280000000, 0.000000000000000 ] - [ -2.638640720000000, 0.000000000000000, 1.560761630000000 ]- # 16 (I) - [ 2.067572540000000, 0.000000000000000, -1.175764240000000 ] - [ 0.000000000000000, -0.261868280000000, 0.000000000000000 ] - [ -2.638640720000000, 0.000000000000000, 1.560761630000000 ]- # 17 (F) - [ -1.272129370000000, -0.238144910000000, -0.259065970000000 ] - [ -0.262116530000000, -0.943397460000000, -0.318691160000000 ] - [ -0.392087080000000, -0.243366500000000, -1.395595650000000 ]- # 18 (F) - [ -1.018270160000000, -0.137034040000000, -0.252810600000000 ] - [ -0.047048330000000, -1.107302600000000, -0.417726550000000 ] - [ -0.142424960000000, -0.466857410000000, -1.258283450000000 ]- # 19 (F) - [ -1.018270160000000, 0.137034040000000, -0.252810600000000 ] - [ 0.047048330000000, -1.107302600000000, 0.417726550000000 ] - [ -0.142424960000000, 0.466857410000000, -1.258283450000000 ]- # 20 (F) - [ -1.649030050000000, 0.579959140000000, 0.337257850000000 ] - [ 0.525818680000000, -1.226820830000000, -0.295503230000000 ] - [ 0.183075830000000, -0.118697210000000, -0.836811360000000 ]- # 21 (F) - [ -1.272129370000000, -0.238144910000000, -0.259065970000000 ] - [ -0.262116530000000, -0.943397460000000, -0.318691160000000 ] - [ -0.392087080000000, -0.243366500000000, -1.395595650000000 ]- # 22 (F) - [ -1.018270160000000, -0.137034040000000, -0.252810600000000 ] - [ -0.047048330000000, -1.107302600000000, -0.417726550000000 ] - [ -0.142424960000000, -0.466857410000000, -1.258283450000000 ]- # 23 (F) - [ -1.272129370000000, 0.238144910000000, -0.259065970000000 ] - [ 0.262116530000000, -0.943397460000000, 0.318691160000000 ] - [ -0.392087080000000, 0.243366500000000, -1.395595650000000 ]- # 24 (F) - [ -1.649030050000000, 0.579959140000000, 0.337257850000000 ] - [ 0.525818680000000, -1.226820830000000, -0.295503230000000 ] - [ 0.183075830000000, -0.118697210000000, -0.836811360000000 ]- # 25 (F) - [ -1.649030050000000, -0.579959140000000, 0.337257850000000 ] - [ -0.525818680000000, -1.226820830000000, 0.295503230000000 ] - [ 0.183075830000000, 0.118697210000000, -0.836811360000000 ]- # 26 (F) - [ -1.272129370000000, 0.238144910000000, -0.259065970000000 ] - [ 0.262116530000000, -0.943397460000000, 0.318691160000000 ] - [ -0.392087080000000, 0.243366500000000, -1.395595650000000 ]- # 27 (F) - [ -1.649030050000000, -0.579959140000000, 0.337257850000000 ] - [ -0.525818680000000, -1.226820830000000, 0.295503230000000 ] - [ 0.183075830000000, 0.118697210000000, -0.836811360000000 ]- # 28 (F) - [ -1.018270160000000, 0.137034040000000, -0.252810600000000 ] - [ 0.047048330000000, -1.107302600000000, 0.417726550000000 ] - [ -0.142424960000000, 0.466857410000000, -1.258283450000000 ]dielectric_constant: - [ 4.399323020000000, 0.000000000000000, -1.234198870000000 ] - [ 0.000000000000000, 6.045584890000000, 0.000000000000000 ] - [ -1.234192070000000, 0.000000000000000, 5.479601170000000 ]displacements:- atom: 1 displacement: [ 0.0099997697034132, 0.0000000000000000, 0.0000678666243479 ] forces: - 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