# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7db94d85-bb32-4274-a525-35b9b7f9b2d1/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 Ca(MgAs)2 / P-3m1 (164) / materials id 9564](https://mdr.nims.go.jp/datasets/2455832b-bc8c-4d34-8e00-665121f1fdd8) ## 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: - [ 4.336179350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.168089660000000, 3.755241470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.024726200000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634776100000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.365223900000000 ] mass: 24.305000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.753653290000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.246346710000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.230617767228655, 0.133147229155608, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.266294460153584, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142354302720012 ] # c*unit_cell: lattice: - [ 4.336179350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.168089660000000, 3.755241470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.024726200000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634776100000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.365223900000000 ] mass: 24.305000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.753653290000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.246346710000000 ] mass: 74.921600 reduced_to: 5supercell: lattice: - [ 13.008538050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.504268980000001, 11.265724410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.049452400000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.317388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.817388050000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.182611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.682611950000000 ] mass: 24.305000 reduced_to: 19 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.376826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.876826645000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.123173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.623173355000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.623173355000000 ] mass: 74.921600 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 1.858120660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.858120660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.779926210000000 ]- # 2 (Mg) - [ 1.858120660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.858120660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.779926210000000 ]- # 3 (Ca) - [ 2.522200160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.522200160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.529183720000000 ]- # 4 (As) - [ -3.119220740000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.119220740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.044518070000000 ]- # 5 (As) - [ -3.119220740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.119220740000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.044518070000000 ]dielectric_constant: - [ 10.563107540000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.563107540000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.480274180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0570361700000000, -0.0004684000000000, -0.0034938800000000 ] - [ 0.0026772200000000, -0.0009502600000000, -0.0036363900000000 ] - [ 0.0025463100000000, 0.0010724100000000, -0.0027502200000000 ] - [ -0.0006715400000000, -0.0028623200000000, -0.0020492200000000 ] - [ -0.0006211300000000, 0.0029004000000000, -0.0043173100000000 ] - [ 0.0006347100000000, -0.0000342200000000, -0.0031992200000000 ] - [ -0.0006054700000000, -0.0009626600000000, -0.0025061200000000 ] - [ 0.0006156600000000, -0.0000366200000000, -0.0031890200000000 ] - [ -0.0006692200000000, 0.0007875400000000, -0.0038855500000000 ] - [ 0.0002811000000000, 0.0000665300000000, -0.0032065600000000 ] - [ -0.0000713100000000, 0.0001548700000000, -0.0030295100000000 ] - [ -0.0001898500000000, -0.0000465900000000, -0.0033736300000000 ] - [ -0.0000027400000000, 0.0002130600000000, -0.0033874600000000 ] - 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