# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ef84994-ddb3-49dd-8e75-f0e7fcc9c8ac/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 Mg3As2 / Ia-3 (206) / materials id 1990](https://mdr.nims.go.jp/datasets/258cf98b-d776-4c5f-a0c6-27ff8ca5a926) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -6.173775495000000, 6.173775495000000, 6.173775495000000 ] # a - [ 6.173775495000000, -6.173775495000000, 6.173775495000000 ] # b - [ 6.173775495000000, 6.173775495000000, -6.173775495000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.031753870000000, 0.265610220000000, 0.024923750000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.468246130000000, 0.493169880000000, 0.233856350000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.759313530000000, 0.234389780000000, 0.266143650000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.266143650000000, 0.759313530000000, 0.234389780000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.493169880000000, 0.233856350000000, 0.468246130000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.234389780000000, 0.266143650000000, 0.759313530000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.024923750000000, 0.031753870000000, 0.265610220000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.265610220000000, 0.024923750000000, 0.031753870000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.233856350000000, 0.468246130000000, 0.493169880000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.006830120000000, 0.475076250000000, 0.740686470000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.475076250000000, 0.740686470000000, 0.006830120000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.740686470000000, 0.006830120000000, 0.475076250000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.968246130000000, 0.734389780000000, 0.975076250000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.531753870000000, 0.506830120000000, 0.766143650000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.240686470000000, 0.765610220000000, 0.733856350000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.733856350000000, 0.240686470000000, 0.765610220000000 ] mass: 24.305000 - symbol: Mg # 17 coordinates: [ 0.259313530000000, 0.993169880000000, 0.524923750000000 ] mass: 24.305000 - symbol: Mg # 18 coordinates: [ 0.524923750000000, 0.259313530000000, 0.993169880000000 ] mass: 24.305000 - symbol: Mg # 19 coordinates: [ 0.993169880000000, 0.524923750000000, 0.259313530000000 ] mass: 24.305000 - symbol: Mg # 20 coordinates: [ 0.766143650000000, 0.531753870000000, 0.506830120000000 ] mass: 24.305000 - symbol: Mg # 21 coordinates: [ 0.734389780000000, 0.975076250000000, 0.968246130000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.975076250000000, 0.968246130000000, 0.734389780000000 ] mass: 24.305000 - symbol: Mg # 23 coordinates: [ 0.765610220000000, 0.733856350000000, 0.240686470000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.506830120000000, 0.766143650000000, 0.531753870000000 ] mass: 24.305000 - symbol: As # 25 coordinates: [ 0.022832320000000, 0.772832320000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.772832320000000, 0.250000000000000, 0.022832320000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.250000000000000, 0.022832320000000, 0.772832320000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.727167680000000, 0.750000000000000, 0.477167680000000 ] mass: 74.921600 - 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symbol: As # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.080987719816657, 0.080987719816657 ] # a* - [ 0.080987719816657, 0.000000000000000, 0.080987719816657 ] # b* - [ 0.080987719816657, 0.080987719816657, 0.000000000000000 ] # c*unit_cell: lattice: - [ 12.347550990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.347550990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.347550990000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.629390050000000, 0.395533700000000, 0.636220170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.629390050000000, 0.604466300000000, 0.863779830000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.870609950000000, 0.395533700000000, 0.363779830000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.863779830000000, 0.370609950000000, 0.895533700000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.604466300000000, 0.863779830000000, 0.629390050000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.895533700000000, 0.863779830000000, 0.370609950000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.636220170000000, 0.629390050000000, 0.395533700000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.395533700000000, 0.636220170000000, 0.629390050000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.863779830000000, 0.629390050000000, 0.604466300000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.104466300000000, 0.636220170000000, 0.370609950000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.636220170000000, 0.370609950000000, 0.104466300000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.870609950000000, 0.604466300000000, 0.136220170000000 ] mass: 24.305000 reduced_to: 12 - 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symbol: As # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.772832320000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.750000000000000, 0.272832320000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 50 - symbol: As # 51 coordinates: [ 0.772832320000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 52 coordinates: [ 0.250000000000000, 0.227167680000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 52 - symbol: As # 53 coordinates: [ 0.227167680000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.000000000000000, 0.750000000000000, 0.727167680000000 ] mass: 74.921600 reduced_to: 54 - symbol: As # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.227167680000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.250000000000000, 0.727167680000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 56 - symbol: As # 57 coordinates: [ 0.227167680000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - 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symbol: As # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.772832320000000 ] mass: 74.921600 reduced_to: 60 - symbol: As # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 62 - symbol: As # 79 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 63 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 64supercell: lattice: - [ 12.347550990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.347550990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.347550990000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.629390050000000, 0.395533700000000, 0.636220170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.629390050000000, 0.604466300000000, 0.863779830000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.870609950000000, 0.395533700000000, 0.363779830000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.863779830000000, 0.370609950000000, 0.895533700000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.604466300000000, 0.863779830000000, 0.629390050000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.895533700000000, 0.863779830000000, 0.370609950000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.636220170000000, 0.629390050000000, 0.395533700000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.395533700000000, 0.636220170000000, 0.629390050000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.863779830000000, 0.629390050000000, 0.604466300000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.104466300000000, 0.636220170000000, 0.370609950000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.636220170000000, 0.370609950000000, 0.104466300000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.870609950000000, 0.604466300000000, 0.136220170000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.370609950000000, 0.604466300000000, 0.363779830000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.370609950000000, 0.395533700000000, 0.136220170000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.129390050000000, 0.604466300000000, 0.636220170000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.136220170000000, 0.629390050000000, 0.104466300000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.129390050000000, 0.395533700000000, 0.863779830000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.363779830000000, 0.629390050000000, 0.895533700000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.895533700000000, 0.363779830000000, 0.629390050000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.136220170000000, 0.370609950000000, 0.395533700000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 21 coordinates: [ 0.604466300000000, 0.363779830000000, 0.370609950000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.363779830000000, 0.370609950000000, 0.604466300000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 23 coordinates: [ 0.104466300000000, 0.136220170000000, 0.629390050000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.395533700000000, 0.136220170000000, 0.370609950000000 ] mass: 24.305000 reduced_to: 24 - symbol: Mg # 25 coordinates: [ 0.129390050000000, 0.895533700000000, 0.136220170000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.129390050000000, 0.104466300000000, 0.363779830000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 27 coordinates: [ 0.370609950000000, 0.895533700000000, 0.863779830000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 28 coordinates: [ 0.363779830000000, 0.870609950000000, 0.395533700000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 29 coordinates: [ 0.104466300000000, 0.363779830000000, 0.129390050000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 30 coordinates: [ 0.395533700000000, 0.363779830000000, 0.870609950000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 31 coordinates: [ 0.136220170000000, 0.129390050000000, 0.895533700000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 32 coordinates: [ 0.895533700000000, 0.136220170000000, 0.129390050000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 33 coordinates: [ 0.363779830000000, 0.129390050000000, 0.104466300000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 34 coordinates: [ 0.604466300000000, 0.136220170000000, 0.870609950000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 35 coordinates: [ 0.136220170000000, 0.870609950000000, 0.604466300000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 36 coordinates: [ 0.370609950000000, 0.104466300000000, 0.636220170000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 37 coordinates: [ 0.870609950000000, 0.104466300000000, 0.863779830000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 38 coordinates: [ 0.870609950000000, 0.895533700000000, 0.636220170000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 39 coordinates: [ 0.629390050000000, 0.104466300000000, 0.136220170000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 40 coordinates: [ 0.636220170000000, 0.129390050000000, 0.604466300000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 41 coordinates: [ 0.629390050000000, 0.895533700000000, 0.363779830000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 42 coordinates: [ 0.863779830000000, 0.129390050000000, 0.395533700000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 43 coordinates: [ 0.395533700000000, 0.863779830000000, 0.129390050000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 44 coordinates: [ 0.636220170000000, 0.870609950000000, 0.895533700000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 45 coordinates: [ 0.104466300000000, 0.863779830000000, 0.870609950000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 46 coordinates: [ 0.863779830000000, 0.870609950000000, 0.104466300000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 47 coordinates: [ 0.604466300000000, 0.636220170000000, 0.129390050000000 ] mass: 24.305000 reduced_to: 23 - 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