# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d61e129-6fff-41a1-ab70-21f017f6595b/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 Mg(AlSe2)2 / R-3m (166) / materials id 9479](https://mdr.nims.go.jp/datasets/0165ce01-9073-4f26-848b-3f972d4c03fe) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.937047166666668, 1.118354706666665, 13.002907156666652 ] # a - [ -1.937047173333331, 1.118354706666665, 13.002907156666652 ] # b - [ 0.000000006666668, -2.236709413333335, 13.002907156666652 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Al # 2 coordinates: [ 0.237940610000000, 0.237940620000003, 0.237940610000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.762059390000000, 0.762059380000000, 0.762059390000000 ] mass: 26.981539 - symbol: Se # 4 coordinates: [ 0.703196910000000, 0.703196900000000, 0.703196910000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.296803090000000, 0.296803100000003, 0.296803090000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.122912710000000, 0.122912710000000, 0.122912710000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.877087290000000, 0.877087290000003, 0.877087290000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.258124844734679, 0.149028449143693, 0.025635292886209 ] # a* - [ -0.258124844734679, 0.149028447604975, 0.025635292886209 ] # b* - [ -0.000000000000000, -0.298056896748668, 0.025635292886209 ] # c*unit_cell: lattice: - [ 3.874094340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.937047180000000, 3.355064120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.008721469999998 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904607280000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095392720000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237940620000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428726050000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571273950000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762059380000000 ] mass: 26.981539 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.036530240000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.963469760000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122912710000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.877087290000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.369863570000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296803100000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.456246040000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.210420620000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703196900000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.630136430000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789579380000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.543753960000000 ] mass: 78.960000 reduced_to: 13supercell: lattice: - [ 7.748188680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.874094360000000, 6.710128240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.008721469999998 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.904607280000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.904607280000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.904607280000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.904607280000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.095392720000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.095392720000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.095392720000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.095392720000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237940620000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.237940620000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.237940620000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237940620000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.428726050000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.428726050000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.428726050000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.428726050000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571273950000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571273950000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571273950000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571273950000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762059380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.762059380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.762059380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762059380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Se # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.036530240000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.036530240000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.036530240000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.036530240000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.963469760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.963469760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.963469760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.963469760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122912710000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.122912710000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122912710000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.122912710000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.877087290000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877087290000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.877087290000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.877087290000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.369863570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.369863570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.369863570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.369863570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296803100000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.296803100000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.296803100000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.296803100000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.456246040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.456246040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.456246040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.456246040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.210420620000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.210420620000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.210420620000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.210420620000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703196900000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.703196900000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.703196900000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.703196900000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.630136430000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.630136430000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.630136430000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.630136430000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.789579380000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.789579380000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.789579380000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.789579380000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.543753960000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.543753960000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.543753960000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.543753960000000 ] mass: 78.960000 reduced_to: 49born_effective_charge:- # 1 (Mg) - [ 2.368044000000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.368044000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.817918620000000 ]- # 2 (Al) - [ 2.566124190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.566124190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.044480240000000 ]- # 3 (Al) - [ 2.566124190000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.566124190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.044480240000000 ]- # 4 (Se) - [ -1.501375570000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.501375570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.078724230000000 ]- # 5 (Se) - [ -1.501375570000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.501375570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.078724230000000 ]- # 6 (Se) - [ -2.248770620000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.248770620000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.874715320000000 ]- # 7 (Se) - [ -2.248770620000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.248770620000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.874715320000000 ]dielectric_constant: - [ 6.481481310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.481481310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.637232660000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0599478300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0089444100000000, 0.0000000000000000, 0.0000000000000000 ] - 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