# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c046a3d1-ebb9-4eeb-8c12-f53e9e826465/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 CsNdTe2 / R-3m (166) / materials id 11742](https://mdr.nims.go.jp/datasets/0b339925-282e-46c4-b9f0-36a22109a676) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.295089830000002, 1.325070729999999, 8.786435329999991 ] # a - [ -2.295089829999998, 1.325070729999999, 8.786435329999991 ] # b - [ 0.000000000000002, -2.650141460000001, 8.786435329999991 ] # c points: - symbol: Te # 1 coordinates: [ 0.267551170000000, 0.267551160000002, 0.267551170000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.732448830000000, 0.732448840000001, 0.732448830000000 ] mass: 127.600000 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 132.905452 - symbol: Nd # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.217856396496690, 0.125779449272619, 0.037937265889298 ] # a* - [ -0.217856396496690, 0.125779449272619, 0.037937265889298 ] # b* - [ 0.000000000000000, -0.251558898545237, 0.037937265889298 ] # c*unit_cell: lattice: - [ 4.590179660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.295089830000000, 3.975212190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.359305989999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399115500000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732448830000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.065782170000000 ] mass: 127.600000 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Nd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 10supercell: lattice: - [ 13.770538980000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.885269490000001, 11.925636570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.359305989999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.600884500000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.399115500000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.934217830000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.732448830000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.267551170000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.065782170000000 ] mass: 127.600000 reduced_to: 10 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Nd # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82born_effective_charge:- # 1 (Te) - [ -3.209271730000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.209271730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.994661260000000 ]- # 2 (Te) - [ -3.209271730000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.209271730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.994661260000000 ]- # 3 (Cs) - [ 1.184322720000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.184322720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.230079800000000 ]- # 4 (Nd) - [ 5.234220730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.234220730000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.759242720000000 ]dielectric_constant: - [ 8.765357870000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.765357870000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.628706930000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0377543100000000, -0.0002365900000000, 0.0003427300000000 ] - [ 0.0032225300000000, -0.0004873500000000, 0.0007783300000000 ] - [ 0.0032012700000000, 0.0004897400000000, 0.0004505100000000 ] - 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