# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bac8901-637c-4825-9888-85d1f097e69e/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 Bi2Te4Pb / R-3m (166) / materials id 676250](https://mdr.nims.go.jp/datasets/1ec95a5e-aca7-4e41-898c-df8d8afb2a1e) ## 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: - [ 2.211576623333336, 1.276854356666665, 13.839967796666652 ] # a - [ -2.211576616666664, 1.276854356666665, 13.839967796666652 ] # b - [ -0.000000006666665, -2.553708713333334, 13.839967796666652 ] # c points: - symbol: Bi # 1 coordinates: [ 0.572239800000000, 0.572239810000001, 0.572239800000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.427760190000000, 0.427760200000000, 0.427760190000000 ] mass: 208.980400 - symbol: Te # 3 coordinates: [ 0.864781350000000, 0.864781340000001, 0.864781350000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.713111280000000, 0.713111270000000, 0.713111280000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.286888720000000, 0.286888720000001, 0.286888720000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.135218660000000, 0.135218660000000, 0.135218660000000 ] mass: 127.600000 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.226083055625719, 0.130529112457394, 0.024084834461365 ] # a* - [ -0.226083055625719, 0.130529113637811, 0.024084834461365 ] # b* - [ 0.000000000000000, -0.261058226095204, 0.024084834461365 ] # c*unit_cell: lattice: - [ 4.423153240000000, -0.000000000000000, 0.000000000000000 ] # a - [ -2.211576610000000, 3.830563070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.519903390000003 ] # c points: - symbol: Bi # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.238906470000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.094426860000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.572239810000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.427760190000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.905573140000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.761093530000000 ] mass: 208.980400 reduced_to: 2 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198114680000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.046444610000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286888720000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.135218660000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531448010000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.379777940000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.620222060000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.468551990000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864781340000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.713111280000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.953555390000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801885320000000 ] mass: 127.600000 reduced_to: 10 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 19supercell: lattice: - [ 8.846306480000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.423153220000000, 7.661126140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.519903390000003 ] # c points: - symbol: Bi # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.238906470000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.238906470000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.238906470000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.238906470000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.094426860000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.094426860000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.094426860000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.094426860000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.572239810000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.572239810000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.572239810000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.572239810000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.427760190000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.427760190000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.427760190000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.427760190000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.905573140000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.905573140000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.905573140000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.905573140000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.761093530000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.761093530000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.761093530000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.761093530000000 ] mass: 208.980400 reduced_to: 5 - symbol: Te # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.198114680000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.198114680000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.198114680000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.198114680000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.046444610000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.046444610000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.046444610000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.046444610000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286888720000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.286888720000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.286888720000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286888720000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.135218660000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.135218660000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.135218660000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.135218660000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.531448010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.531448010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.531448010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.531448010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.379777940000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.379777940000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.379777940000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.379777940000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.620222060000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.620222060000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.620222060000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.620222060000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.468551990000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.468551990000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.468551990000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.468551990000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864781340000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.864781340000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.864781340000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.864781340000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.713111280000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.713111280000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.713111280000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713111280000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.953555390000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.953555390000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.953555390000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.953555390000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.801885320000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.801885320000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.801885320000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.801885320000000 ] mass: 127.600000 reduced_to: 37 - symbol: Pb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 73born_effective_charge:- # 1 (Bi) - [ 7.612686180000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.612686180000000, 0.000000000000002 ] - [ 0.000000000000000, -0.000000000000000, 3.526780030000000 ]- # 2 (Bi) - [ 7.612686180000002, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, 7.612686180000000, 0.000000000000005 ] - [ 0.000000000000000, -0.000000000000000, 3.526780030000000 ]- # 3 (Te) - [ -4.360998450000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.360998450000000, -0.000000000000002 ] - [ -0.000000000000000, 0.000000000000000, -0.954268940000000 ]- # 4 (Te) - [ -6.203113500000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -6.203113500000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -5.350253780000000 ]- # 5 (Te) - [ -6.203113500000002, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -6.203113500000000, -0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -5.350253780000000 ]- # 6 (Te) - [ -4.360998450000000, -0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, -4.360998450000000, -0.000000000000004 ] - [ -0.000000000000000, 0.000000000000000, -0.954268940000000 ]- # 7 (Pb) - [ 5.902851540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.902851540000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.555485380000000 ]dielectric_constant: - [ 36.995473550000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 36.995473550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 36.255257559999997 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0432771000000000, 0.0001611600000000, 0.0076860700000000 ] - 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