# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7cf728b8-7863-4aaf-9ea9-b7987e8eb6c4/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 CuI / R3m (160) / materials id 22895](https://mdr.nims.go.jp/datasets/de3971f2-9c5d-4319-bf31-a33154cd8719) ## 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: "R3m" number: 160 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, 2 ]primitive_cell: lattice: - [ 2.095273536666669, 1.209706736666665, 3.418468773333330 ] # a - [ -2.095273533333331, 1.209706736666665, 3.418468773333330 ] # b - [ -0.000000003333331, -2.419413473333334, 3.418468773333330 ] # c points: - symbol: Cu # 1 coordinates: [ 0.277543520000000, 0.277543520000001, 0.277543520000000 ] mass: 63.546000 - symbol: I # 2 coordinates: [ 0.027456480000000, 0.027456480000000, 0.027456480000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.238632327306134, 0.137774438396693, 0.097509544604762 ] # a* - [ -0.238632327306134, 0.137774439054242, 0.097509544604762 ] # b* - [ -0.000000000000000, -0.275548877450935, 0.097509544604762 ] # c*unit_cell: lattice: - [ 4.190547070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.095273530000000, 3.629120210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.255406320000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277543520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.610876860000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944210190000000 ] mass: 63.546000 reduced_to: 1 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027456480000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.360789810000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694123140000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 12.571641209999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.285820590000000, 10.887360630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.510812640000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.138771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.638771760000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.305438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.805438430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.472105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.972105095000000 ] mass: 63.546000 reduced_to: 1 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.013728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.513728240000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.180394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.680394905000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.347061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.847061570000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.847061570000000 ] mass: 126.904470 reduced_to: 55born_effective_charge:- # 1 (Cu) - [ 1.092454590000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.092454590000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.046080260000000 ]- # 2 (I) - [ -1.092454590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.092454590000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.046080260000000 ]dielectric_constant: - [ 7.467729900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.467729900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.231394410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0363662800000000, -0.0006378000000000, 0.0001159600000000 ] - [ 0.0011684700000000, -0.0004530700000000, 0.0002995600000000 ] - [ 0.0011603600000000, 0.0004800400000000, 0.0009407400000000 ] - [ -0.0001812700000000, -0.0012443700000000, 0.0011637200000000 ] - [ -0.0001829900000000, 0.0012232400000000, 0.0000872900000000 ] - [ 0.0002392100000000, -0.0000050800000000, 0.0006249200000000 ] - [ -0.0001775900000000, -0.0003122000000000, 0.0008423700000000 ] - 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