# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c8fe4ce-89e8-4c24-bfd5-5d184d011fe1/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 LiCuS / P6_3/mmc (194) / materials id 774712](https://mdr.nims.go.jp/datasets/52339590-0345-4716-ac3d-826052ee6ae3) ## 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: - [ 3.829798590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.914899300000000, 3.316702880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.743045070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Cu # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 63.546000 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.261110336875444, 0.150752123236783, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.301504245686306, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148300951516553 ] # c*unit_cell: lattice: - [ 3.829798590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.914899300000000, 3.316702880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.743045070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 6supercell: lattice: - [ 11.489395770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.744697900000000, 9.950108640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.486090140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Cu # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: S # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 32.065000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.381636240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.381636240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.408803600000000 ]- # 2 (Li) - [ 1.381636240000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.381636240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.408803600000000 ]- # 3 (Cu) - [ 1.306523590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.306523590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.615113290000000 ]- # 4 (Cu) - [ 1.306523590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.306523590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.615113290000000 ]- # 5 (S) - [ -2.688159830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.688159830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.023916890000000 ]- # 6 (S) - [ -2.688159830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.688159830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.023916890000000 ]dielectric_constant: - [ 13.275789339999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 13.275789339999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.776316370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0122227400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009003500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008945600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000925400000000, -0.0005709800000000, 0.0002429300000000 ] - [ -0.0000941300000000, 0.0005722700000000, -0.0002443300000000 ] - [ 0.0002964000000000, 0.0000005200000000, 0.0000003600000000 ] - 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