# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b81d3ce-db19-4958-b33c-6b1946d81b6d/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(MgSb)2 / P-3m1 (164) / materials id 9565](https://mdr.nims.go.jp/datasets/0fc60ac3-936c-46fe-bbf8-4e2d1042cdc3) ## 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: - [ 4.644553459999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.322276740000000, 4.022301290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.448672950000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368076840000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631923160000000 ] mass: 24.305000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.240918510000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.759081490000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.215305951069837, 0.124306949207442, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.248613897344324, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134252101912999 ] # c*unit_cell: lattice: - [ 4.644553460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.322276740000000, 4.022301290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.448672950000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368076840000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631923160000000 ] mass: 24.305000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.240918510000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.759081490000000 ] mass: 121.760000 reduced_to: 5supercell: lattice: - [ 13.933660379999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.966830220000000, 12.066903869999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.897345899999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.184038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.684038420000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.315961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.815961580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.815961580000000 ] 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: Sb # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.120459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.620459255000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.379540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.879540745000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.879540745000000 ] mass: 121.760000 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 1.946120320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.946120320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.817185520000000 ]- # 2 (Mg) - [ 1.946120320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.946120320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.817185520000000 ]- # 3 (Ca) - [ 2.661542080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.661542080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.609397780000000 ]- # 4 (Sb) - [ -3.276891360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.276891360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.121884410000000 ]- # 5 (Sb) - [ -3.276891360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.276891360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.121884410000000 ]dielectric_constant: - [ 12.638784140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.638784129999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.084019079999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0444547600000000, -0.0004438500000000, 0.0013582400000000 ] - [ 0.0020671400000000, -0.0008025300000000, 0.0014726000000000 ] - [ 0.0020565100000000, 0.0008028200000000, 0.0007690800000000 ] - [ -0.0005763200000000, -0.0023230600000000, 0.0001982500000000 ] - [ -0.0005710400000000, 0.0023259500000000, 0.0020431600000000 ] - [ 0.0005157800000000, -0.0000018200000000, 0.0011213300000000 ] - [ -0.0005748600000000, -0.0007208200000000, 0.0005507300000000 ] - [ 0.0005153000000000, -0.0000006500000000, 0.0011232400000000 ] - [ -0.0005726900000000, 0.0007176400000000, 0.0016925800000000 ] - [ 0.0001679200000000, -0.0000003500000000, 0.0011213300000000 ] - [ -0.0000803000000000, 0.0001003700000000, 0.0009931800000000 ] - [ -0.0000796400000000, -0.0001015700000000, 0.0012488600000000 ] - [ -0.0000030100000000, 0.0001439800000000, 0.0012844800000000 ] - [ -0.0000029300000000, -0.0001468600000000, 0.0009591300000000 ] - [ 0.0000424800000000, -0.0000008100000000, 0.0011225700000000 ] - [ -0.0000031700000000, -0.0000575400000000, 0.0011566100000000 ] - 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