# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3eef0804-11a1-4abd-a5e8-2772114bc775/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 GaCuO2 / R-3m (166) / materials id 4280](https://mdr.nims.go.jp/datasets/7ffdea04-eddb-4569-9e68-2c701074c33d) ## 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: - [ 1.484154743333335, 0.856877136666666, 5.707657953333327 ] # a - [ -1.484154736666665, 0.856877136666666, 5.707657953333327 ] # b - [ -0.000000006666665, -1.713754273333334, 5.707657953333327 ] # c points: - symbol: O # 1 coordinates: [ 0.107540530000000, 0.107540530000000, 0.107540530000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.892459470000000, 0.892459460000001, 0.892459470000000 ] mass: 15.999400 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.336892095227213, 0.194504741008778, 0.058401070291653 ] # a* - [ -0.336892095227213, 0.194504743629862, 0.058401070291653 ] # b* - [ -0.000000000000000, -0.389009484638640, 0.058401070291653 ] # c*unit_cell: lattice: - [ 2.968309480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.484154730000000, 2.570631410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.122973859999998 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.225792800000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.559126140000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892459470000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Ga # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 10supercell: lattice: - [ 8.904928439999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.452464190000000, 7.711894230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.122973859999998 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.107540530000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.225792800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.440873860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.559126140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.559126140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.559126140000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.774207200000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.892459470000000 ] mass: 15.999400 reduced_to: 10 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Ga # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 69.723000 reduced_to: 82 - symbol: Ga # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 69.723000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.057080040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.057080040000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.164498620000000 ]- # 2 (O) - [ -2.057080040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.057080040000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.164498620000000 ]- # 3 (Cu) - [ 0.716444190000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.716444180000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.535585930000000 ]- # 4 (Ga) - [ 3.397715890000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.397715890000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.793411300000000 ]dielectric_constant: - [ 6.497687420000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.497687420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.087262180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1136158800000000, 0.0011284700000000, -0.0020742600000000 ] - [ 0.0167047400000000, 0.0003833300000000, -0.0002126900000000 ] - [ 0.0164436500000000, -0.0003600800000000, -0.0008219000000000 ] - 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