# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7487dd41-e1e9-4ffc-88be-7aa1e7ed6c6b/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(MgSb)2 / P-3m1 (164) / materials id 9566](https://mdr.nims.go.jp/datasets/c59fc5c0-c333-461b-9567-218112ef784c) ## 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: - [ 4.704552760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.352276380000000, 4.074262200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.748514130000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371518340000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.628481660000000 ] mass: 24.305000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253731460000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746268540000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.212560056399495, 0.122721605889773, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.245443211779546, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129057001538952 ] # c*unit_cell: lattice: - [ 4.704552760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.352276380000000, 4.074262200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.748514130000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371518340000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.628481660000000 ] mass: 24.305000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253731460000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746268540000000 ] mass: 121.760000 reduced_to: 5supercell: lattice: - [ 14.113658280000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.056829140000000, 12.222786599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.497028260000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.185759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.685759170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.314240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.814240830000000 ] mass: 24.305000 reduced_to: 19 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sb # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.126865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.626865730000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.373134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.873134270000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.873134270000000 ] mass: 121.760000 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 1.956056890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.956056890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.687385020000000 ]- # 2 (Mg) - [ 1.956056890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.956056890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.687385020000000 ]- # 3 (Sr) - [ 2.585288230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.585288230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.875991020000000 ]- # 4 (Sb) - [ -3.248701000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.248701000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.125380530000000 ]- # 5 (Sb) - [ -3.248701000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.248701000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.125380530000000 ]dielectric_constant: - [ 12.420018199999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.420018199999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.004598809999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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