# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2da6a3a-4db0-4217-807d-c72505178818/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 Bi2PbSe4 / R-3m (166) / materials id 675543](https://mdr.nims.go.jp/datasets/d583f053-6bc1-49bc-8a97-d8cac04e0334) ## 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: - [ 2.087785426666668, 1.205383476666665, 13.026686809999987 ] # a - [ -2.087785423333331, 1.205383476666665, 13.026686809999987 ] # b - [ -0.000000003333331, -2.410766953333334, 13.026686809999987 ] # c points: - symbol: Bi # 1 coordinates: [ 0.571419950000000, 0.571419960000001, 0.571419950000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.428580040000000, 0.428580050000000, 0.428580040000000 ] mass: 208.980400 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Se # 4 coordinates: [ 0.865377890000000, 0.865377880000000, 0.865377890000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.713543210000000, 0.713543200000000, 0.713543210000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.286456800000000, 0.286456800000001, 0.286456800000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.134622110000000, 0.134622110000000, 0.134622110000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.239488212731440, 0.138268583810701, 0.025588496767839 ] # a* - [ -0.239488212731440, 0.138268584472975, 0.025588496767839 ] # b* - [ 0.000000000000000, -0.276537168283677, 0.025588496767839 ] # c*unit_cell: lattice: - [ 4.175570850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.087785420000000, 3.616150430000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 39.080060430000003 ] # c points: - symbol: Bi # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.238086620000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095246710000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571419950000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428580050000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.904753290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.761913380000000 ] mass: 208.980400 reduced_to: 2 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198711220000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.046876540000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286456800000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134622110000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532044560000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380209870000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.619790130000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467955440000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865377890000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.713543200000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.953123460000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801288780000000 ] mass: 78.960000 reduced_to: 13supercell: lattice: - [ 8.351141699999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.175570840000000, 7.232300860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.080060430000003 ] # c points: - symbol: Bi # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.238086620000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.238086620000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.238086620000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.238086620000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.095246710000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.095246710000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.095246710000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.095246710000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571419950000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.571419950000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.571419950000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.571419950000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428580050000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428580050000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428580050000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.428580050000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.904753290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.904753290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.904753290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.904753290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.761913380000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.761913380000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.761913380000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.761913380000000 ] mass: 208.980400 reduced_to: 5 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Se # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.198711220000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.198711220000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.198711220000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.198711220000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.046876540000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.046876540000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.046876540000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.046876540000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286456800000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.286456800000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.286456800000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286456800000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134622110000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.134622110000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.134622110000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.134622110000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.532044560000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.532044560000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.532044560000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.532044560000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.380209870000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.380209870000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.380209870000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.380209870000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.619790130000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.619790130000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.619790130000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.619790130000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.467955440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.467955440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.467955440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.467955440000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865377890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.865377890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.865377890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.865377890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.713543200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.713543200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.713543200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713543200000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.953123460000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.953123460000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.953123460000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.953123460000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.801288780000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.801288780000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.801288780000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.801288780000000 ] mass: 78.960000 reduced_to: 49born_effective_charge:- # 1 (Bi) - [ 6.483370610000000, -0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, 6.483370610000001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.787380250000000 ]- # 2 (Bi) - [ 6.483370610000000, -0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, 6.483370610000001, -0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, 2.787380250000000 ]- # 3 (Pb) - [ 4.626666710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.626666710000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.238298090000000 ]- # 4 (Se) - [ -3.994958390000000, 0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, -3.994958390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.867708490000000 ]- # 5 (Se) - [ -4.801745580000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.801745580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.038820810000000 ]- # 6 (Se) - [ -4.801745580000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.801745580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.038820810000000 ]- # 7 (Se) - [ -3.994958390000000, 0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, -3.994958390000001, 0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -0.867708490000000 ]dielectric_constant: - [ 22.013476619999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 22.013476619999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 20.761210800000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0519159400000000, 0.0002088900000000, 0.0006090900000000 ] - 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