# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b121943-7e99-4aa2-8a1a-607f41f83214/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 Sr(MgAs)2 / P-3m1 (164) / materials id 867194](https://mdr.nims.go.jp/datasets/2eda5800-d1c1-4aba-a7ed-14d9a5dbe310) ## 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: - [ 4.399640370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.199820190000000, 3.810200329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.331676730000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629288610000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370711390000000 ] mass: 24.305000 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.740967700000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.259032300000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.227291304720890, 0.131226696192233, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262453391787933, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136394447931422 ] # c*unit_cell: lattice: - [ 4.399640370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.199820190000000, 3.810200330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.331676730000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629288610000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370711390000000 ] mass: 24.305000 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.740967700000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.259032300000000 ] mass: 74.921600 reduced_to: 5supercell: lattice: - [ 13.198921110000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.599460570000000, 11.430600989999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.663353460000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.314644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.814644305000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.185355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.685355695000000 ] mass: 24.305000 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.370483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.870483850000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.129516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.629516150000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.629516150000000 ] mass: 74.921600 reduced_to: 73born_effective_charge:- # 1 (Sr) - [ 2.487854710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.487854710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.815126270000000 ]- # 2 (Mg) - [ 1.866485120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.866485110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.652531410000000 ]- # 3 (Mg) - [ 1.866485120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.866485110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.652531410000000 ]- # 4 (As) - [ -3.110412470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.110412470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.060094540000000 ]- # 5 (As) - [ -3.110412470000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.110412470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.060094540000000 ]dielectric_constant: - [ 10.656611120000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.656611120000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.868147490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0416897800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049967400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049223200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003984400000000, -0.0026261300000000, 0.0010202900000000 ] - [ 0.0003975900000000, 0.0026401500000000, -0.0010226000000000 ] - [ 0.0004355900000000, 0.0000004900000000, 0.0000021300000000 ] - [ 0.0003975900000000, -0.0026401500000000, 0.0010226000000000 ] - [ 0.0004355900000000, -0.0000004900000000, -0.0000021300000000 ] - [ 0.0003984400000000, 0.0026261300000000, -0.0010202900000000 ] - [ -0.0005213800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003171400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003126900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001130700000000, -0.0002440600000000, 0.0000113200000000 ] - 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