# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e33625e3-b2b3-4431-829e-c536d8ef1d08/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 Ca2PI / R-3m (166) / materials id 23040](https://mdr.nims.go.jp/datasets/87d20e5d-5bed-4420-89d1-f68fe94126ed) ## 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: - [ 2.122741263333336, 1.225565239999999, 7.316198276666659 ] # a - [ -2.122741266666665, 1.225565239999999, 7.316198276666659 ] # b - [ 0.000000003333335, -2.451130480000001, 7.316198276666659 ] # c points: - symbol: P # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 30.973762 - symbol: Ca # 2 coordinates: [ 0.769555650000000, 0.769555640000000, 0.769555650000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.230444350000000, 0.230444350000001, 0.230444350000000 ] mass: 40.078000 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.235544485917364, 0.135991672756026, 0.045561003232570 ] # a* - [ -0.235544485917364, 0.135991672115384, 0.045561003232570 ] # b* - [ 0.000000000000000, -0.271983344871411, 0.045561003232570 ] # c*unit_cell: lattice: - [ 4.245482530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.122741270000000, 3.676695720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.948594830000001 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102888980000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230444350000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.436222310000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.563777690000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769555650000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897111020000000 ] mass: 40.078000 reduced_to: 5 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 12.736447590000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.368223810000000, 11.030087160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.948594830000001 ] # c points: - symbol: P # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: Ca # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.102888980000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.102888980000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.102888980000000 ] mass: 40.078000 reduced_to: 28 - 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symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.230444350000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.230444350000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.230444350000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.230444350000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.230444350000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.230444350000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.436222310000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.563777690000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.769555650000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.897111020000000 ] mass: 40.078000 reduced_to: 37 - symbol: I # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 126.904470 reduced_to: 82born_effective_charge:- # 1 (P) - [ -3.469415690000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.469415690000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.432230290000000 ]- # 2 (Ca) - [ 2.410045720000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.410045720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.063016610000000 ]- # 3 (Ca) - [ 2.410045720000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.410045720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.063016610000000 ]- # 4 (I) - [ -1.350675760000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.350675760000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.693802920000000 ]dielectric_constant: - [ 6.737316290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.737316290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.991551620000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0704149800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0067301300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0067385000000000, 0.0000000000000000, 0.0000000000000000 ] - 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