# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/353a7b3b-dbaf-4e6a-8db6-83c2c36cfc5a/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 Ca2AsI / R-3m (166) / materials id 28554](https://mdr.nims.go.jp/datasets/07bdfcf8-087b-41cc-9963-f58c6aca8696) ## 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: - [ 2.164584980000002, 1.249723723333332, 7.332467166666659 ] # a - [ -2.164584979999998, 1.249723723333332, 7.332467166666659 ] # b - [ 0.000000000000002, -2.499447446666668, 7.332467166666659 ] # c points: - symbol: Ca # 1 coordinates: [ 0.768017930000000, 0.768017930000002, 0.768017930000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.231982060000000, 0.231982070000003, 0.231982060000000 ] mass: 40.078000 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 74.921600 - symbol: I # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.230991162102585, 0.133362809359275, 0.045459914890402 ] # a* - [ -0.230991162102585, 0.133362809359275, 0.045459914890402 ] # b* - [ -0.000000000000000, -0.266725618718550, 0.045459914890402 ] # c*unit_cell: lattice: - [ 4.329169960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.164584980000000, 3.749171170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.997401499999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898648730000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231982070000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.565315400000000 ] mass: 40.078000 reduced_to: 2 - symbol: As # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 12.987509879999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.493754940000000, 11.247513509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.997401499999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.768017930000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.898648730000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.101351270000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.231982070000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.434684600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.565315400000000 ] mass: 40.078000 reduced_to: 10 - symbol: As # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 55 - 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symbol: As # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: I # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 126.904470 reduced_to: 82born_effective_charge:- # 1 (Ca) - [ 2.404480640000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.404480640000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.024394350000000 ]- # 2 (Ca) - [ 2.404480640000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.404480640000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.024394350000000 ]- # 3 (As) - [ -3.416784840000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.416784840000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.335102930000000 ]- # 4 (I) - [ -1.392176440000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.392176440000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.713685770000000 ]dielectric_constant: - [ 7.183894840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.183894830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.215827320000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0426544800000000, -0.0002202000000000, -0.0039808500000000 ] - [ 0.0041515100000000, -0.0002429200000000, -0.0036105800000000 ] - [ 0.0041009300000000, 0.0002477000000000, -0.0038683100000000 ] - 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