# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61c84984-01b8-4444-9123-e8b3c8765309/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 Mg3As2 / P-3m1 (164) / materials id 7891](https://mdr.nims.go.jp/datasets/d4efb940-4c00-439e-82d5-769138bcef3a) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.260429310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.130214650000000, 3.689640020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.673162660000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642068270000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357931730000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229138030000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770861970000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.234718129849689, 0.135514574895144, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.271029150426442, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149853982429375 ] # c*unit_cell: lattice: - [ 4.260429310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.130214650000000, 3.689640020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.673162660000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642068270000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357931730000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229138030000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770861970000000 ] mass: 74.921600 reduced_to: 5supercell: lattice: - [ 12.781287930000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.390643950000000, 11.068920060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.346325320000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.321034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.821034135000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.178965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.678965865000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.114569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.614569015000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.385430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.885430985000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.885430985000000 ] mass: 74.921600 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 1.901064820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.901064820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.904126330000000 ]- # 2 (Mg) - [ 1.901064820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.901064820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.904126330000000 ]- # 3 (Mg) - [ 3.032013610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.032013610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.783231300000000 ]- # 4 (As) - [ -3.417071620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.417071620000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.295741980000000 ]- # 5 (As) - [ -3.417071620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.417071620000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.295741980000000 ]dielectric_constant: - [ 13.407279430000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.407279430000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 19.150013739999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0611387100000000, -0.0007477800000000, -0.0005689400000000 ] - [ 0.0026943000000000, -0.0009305900000000, -0.0007333600000000 ] - [ 0.0026784800000000, 0.0009209800000000, 0.0002695200000000 ] - [ -0.0006192500000000, -0.0028368800000000, 0.0007868600000000 ] - [ -0.0006106200000000, 0.0028272600000000, -0.0012597300000000 ] - [ 0.0006920700000000, -0.0000078000000000, -0.0002365700000000 ] - [ -0.0006169100000000, -0.0009908100000000, 0.0002840400000000 ] - [ 0.0006922000000000, -0.0000066000000000, -0.0002392200000000 ] - [ -0.0006131700000000, 0.0009703800000000, -0.0007592800000000 ] - [ 0.0003658600000000, -0.0000071800000000, -0.0002381400000000 ] - [ -0.0001525700000000, 0.0001814800000000, -0.0000438300000000 ] - [ -0.0001520900000000, -0.0001964300000000, -0.0004327300000000 ] - [ 0.0000200800000000, 0.0002803400000000, -0.0005360800000000 ] - 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