# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6870308e-d058-412f-9790-ce836cbe8814/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 Ba(MgAs)2 / P-3m1 (164) / materials id 8280](https://mdr.nims.go.jp/datasets/12ae1305-5026-4505-bb95-65df8803b264) ## 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: - [ 4.471339840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.235669929999999, 3.872293890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.672222660000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.376165970000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623834030000000 ] mass: 24.305000 - symbol: As # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.728810450000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.271189550000000 ] mass: 74.921600 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.223646610587309, 0.129122431416606, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258244861678100, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130340325654730 ] # c*unit_cell: lattice: - [ 4.471339840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.235669930000000, 3.872293890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.672222660000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.376165970000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623834030000000 ] mass: 24.305000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.728810450000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.271189550000000 ] mass: 74.921600 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 13.414019520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.707009789999999, 11.616881670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.344445320000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.188082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.688082985000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.311917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.811917015000000 ] mass: 24.305000 reduced_to: 19 - symbol: As # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.364405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.864405225000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.135594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.635594775000000 ] mass: 74.921600 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 1.871845230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.871845230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.650181940000000 ]- # 2 (Mg) - [ 1.871845230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.871845230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.650181940000000 ]- # 3 (As) - [ -3.269868260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.269868260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.315612550000000 ]- # 4 (As) - [ -3.269868260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.269868260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.315612550000001 ]- # 5 (Ba) - [ 2.796046060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.796046060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.330861230000000 ]dielectric_constant: - [ 11.638963739999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.638963739999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.517996569999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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