# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d063ba60-ae60-46fd-99f6-611e64d3b86a/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 Sn(BiTe2)2 / R-3m (166) / materials id 38605](https://mdr.nims.go.jp/datasets/4adb56bf-179e-47dd-8a0c-36d2c1bceff3) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.197341133333335, 1.268635499999999, 13.782263343333319 ] # a - [ -2.197341136666664, 1.268635499999999, 13.782263343333319 ] # b - [ 0.000000003333336, -2.537271000000001, 13.782263343333319 ] # c points: - symbol: Bi # 1 coordinates: [ 0.573471720000000, 0.573471730000001, 0.573471720000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.426528270000000, 0.426528280000000, 0.426528270000000 ] mass: 208.980400 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Te # 4 coordinates: [ 0.865467850000000, 0.865467840000000, 0.865467850000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.710943050000000, 0.710943040000000, 0.710943050000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.289056960000000, 0.289056960000001, 0.289056960000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.134532150000000, 0.134532150000000, 0.134532150000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.227547735777495, 0.131374746367978, 0.024185674372168 ] # a* - [ -0.227547735777495, 0.131374745770098, 0.024185674372168 ] # b* - [ 0.000000000000000, -0.262749492138075, 0.024185674372168 ] # c*unit_cell: lattice: - [ 4.394682270000000, -0.000000000000000, 0.000000000000000 ] # a - [ -2.197341140000000, 3.805906500000000, -0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 41.346790030000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.240138390000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.093194940000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.573471720000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426528280000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906805060000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.759861610000000 ] mass: 208.980400 reduced_to: 2 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 7 - symbol: Te # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198801180000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044276380000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289056960000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134532150000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532134510000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.377609710000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.622390290000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467865490000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865467850000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710943040000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.955723620000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801198820000000 ] mass: 127.600000 reduced_to: 13supercell: lattice: - [ 8.789364539999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.394682280000000, 7.611813000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.346790030000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.240138390000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.240138390000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.240138390000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.240138390000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.093194940000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.093194940000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.093194940000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.093194940000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.573471720000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.573471720000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.573471720000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.573471720000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426528280000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.426528280000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.426528280000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.426528280000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.906805060000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.906805060000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.906805060000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.906805060000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.759861610000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.759861610000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.759861610000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.759861610000000 ] mass: 208.980400 reduced_to: 5 - symbol: Sn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 25 - symbol: Te # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.198801180000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.198801180000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.198801180000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.198801180000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.044276380000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.044276380000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.044276380000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.044276380000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289056960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.289056960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.289056960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289056960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134532150000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.134532150000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.134532150000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.134532150000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.532134510000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.532134510000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.532134510000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.532134510000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.377609710000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.377609710000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.377609710000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.377609710000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.622390290000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.622390290000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.622390290000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.622390290000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.467865490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.467865490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.467865490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.467865490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865467850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.865467850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.865467850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.865467850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710943040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.710943040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.710943040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710943040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.955723620000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.955723620000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.955723620000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.955723620000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.801198820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.801198820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.801198820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.801198820000000 ] mass: 127.600000 reduced_to: 49born_effective_charge:- # 1 (Bi) - [ 7.779180620000000, -0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, 7.779180620000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.797417860000000 ]- # 2 (Bi) - [ 7.779180620000000, -0.000000000000000, 0.000000000000001 ] - [ 0.000000000000000, 7.779180620000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.797417860000000 ]- # 3 (Sn) - [ 6.643311270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.643311270000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.264860230000000 ]- # 4 (Te) - [ -4.727100650000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.727100650000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.904200020000000 ]- # 5 (Te) - [ -6.373735610000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -6.373735610000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -5.025647950000000 ]- # 6 (Te) - [ -6.373735610000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -6.373735610000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -5.025647950000000 ]- # 7 (Te) - [ -4.727100650000000, -0.000000000000000, -0.000000000000001 ] - [ -0.000000000000000, -4.727100650000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.904200020000000 ]dielectric_constant: - [ 42.887692469999998, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 42.887692479999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 45.232767480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0435203500000000, 0.0001609600000000, 0.0258734200000000 ] - 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