# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2adc065-15b1-4bbf-9230-172d205789e3/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 KCuTe / P6_3/mmc (194) / materials id 7436](https://mdr.nims.go.jp/datasets/d79c20c9-b080-4528-8000-91f65455ae98) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.394797770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.197398880000000, 3.806006520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.019169939999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Cu # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 63.546000 - symbol: Te # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.227541755578892, 0.131371293305691, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262742587209231, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099808667383478 ] # c*unit_cell: lattice: - [ 4.394797770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.197398880000000, 3.806006520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.019169939999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 6supercell: lattice: - [ 13.184393310000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.592196640000001, 11.418019559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.038339879999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: Cu # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 127.600000 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.202700000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.202700000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.443837120000000 ]- # 2 (K) - [ 1.202700000000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.202700000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.443837120000000 ]- # 3 (Cu) - [ 2.116096300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.116096300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.318317870000000 ]- # 4 (Cu) - [ 2.116096300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.116096300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.318317870000000 ]- # 5 (Te) - [ -3.318796310000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.318796310000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125519250000000 ]- # 6 (Te) - [ -3.318796310000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.318796310000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125519250000000 ]dielectric_constant: - [ 22.474327530000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 22.474327530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.247811560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0157549500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016231300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016017500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001602100000000, -0.0008369100000000, -0.0000300400000000 ] - [ 0.0001582800000000, 0.0008412000000000, 0.0000303100000000 ] - [ 0.0001223900000000, 0.0000004200000000, -0.0000003600000000 ] - 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