# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e0da52a-3df0-4777-9149-7a4603e37cad/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(AlH4)2 / P-3m1 (164) / materials id 23709](https://mdr.nims.go.jp/datasets/0c4acc3d-fa76-4cbd-a502-bb9c473783e1) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.181498800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.590749410000000, 4.487309600000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.307867000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692133000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.192994351364127, 0.111425340905817, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222850680951455, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173901603777108 ] # c*unit_cell: lattice: - [ 5.181498800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.590749410000000, 4.487309600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.750378250000000 ] # c points: - symbol: H # 1 coordinates: [ 0.834250600000000, 0.165749400000000, 0.799423200000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.331498790000000, 0.165749400000000, 0.799423200000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.834250600000000, 0.668501210000000, 0.799423200000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588646530000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411353470000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.165749400000000, 0.834250600000000, 0.200576800000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.668501210000000, 0.834250600000000, 0.200576800000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.165749400000000, 0.331498790000000, 0.200576800000000 ] mass: 1.007940 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.307867000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692133000000000 ] mass: 26.981539 reduced_to: 11supercell: lattice: - [ 10.362997600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.181498820000000, 8.974619199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.500756500000000 ] # c points: - symbol: H # 1 coordinates: [ 0.417125300000000, 0.082874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.917125300000000, 0.082874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.417125300000000, 0.582874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.917125300000000, 0.582874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.417125300000000, 0.082874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.917125300000000, 0.082874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.417125300000000, 0.582874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.917125300000000, 0.582874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.165749395000000, 0.082874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.665749395000000, 0.082874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.165749395000000, 0.582874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.665749395000000, 0.582874700000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.165749395000000, 0.082874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.665749395000000, 0.082874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.165749395000000, 0.582874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.665749395000000, 0.582874700000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.417125300000000, 0.334250605000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.917125300000000, 0.334250605000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.417125300000000, 0.834250605000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.917125300000000, 0.834250605000000, 0.399711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.417125300000000, 0.334250605000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.917125300000000, 0.334250605000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.417125300000000, 0.834250605000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.917125300000000, 0.834250605000000, 0.899711600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.294323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.294323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.294323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.294323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.794323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.794323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.794323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.794323265000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.205676735000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.205676735000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.205676735000000 ] mass: 1.007940 reduced_to: 33 - 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symbol: H # 45 coordinates: [ 0.082874700000000, 0.417125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.582874700000000, 0.417125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.082874700000000, 0.917125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.582874700000000, 0.917125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.334250605000000, 0.417125300000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.834250605000000, 0.417125300000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.334250605000000, 0.917125300000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.834250605000000, 0.917125300000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.334250605000000, 0.417125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.834250605000000, 0.417125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.334250605000000, 0.917125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.834250605000000, 0.917125300000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.082874700000000, 0.165749395000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.582874700000000, 0.165749395000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.082874700000000, 0.665749395000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.582874700000000, 0.665749395000000, 0.100288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.082874700000000, 0.165749395000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.582874700000000, 0.165749395000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.082874700000000, 0.665749395000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.582874700000000, 0.665749395000000, 0.600288400000000 ] mass: 1.007940 reduced_to: 57 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.153933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.153933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.153933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.153933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.653933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.653933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.653933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.653933500000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.346066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.346066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.346066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.346066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.846066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.846066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.846066500000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.846066500000000 ] mass: 26.981539 reduced_to: 81born_effective_charge:- # 1 (H) - [ -0.909914640000000, 0.199791140000000, -0.273914760000000 ] - [ 0.199791140000000, -0.679215710000000, 0.158144760000000 ] - [ -0.225723020000000, 0.130321240000000, -0.678389600000000 ]- # 2 (H) - [ -0.909914645191053, -0.199791137850799, 0.273914760454637 ] - [ -0.199791136155089, -0.679215704808947, 0.158144760433388 ] - [ 0.225723013817580, 0.130321249702214, -0.678389600000000 ]- # 3 (H) - [ -0.563866239808947, -0.000000004192155, -0.000000000454637 ] - [ -0.000000001801957, -1.025264110191053, -0.316289520433388 ] - [ 0.000000006182420, -0.260642489702214, -0.678389600000000 ]- # 4 (H) - [ -0.646172040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.646172040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.607318050000000 ]- # 5 (H) - [ -0.646172040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.646172040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.607318050000000 ]- # 6 (H) - [ -0.909914640000000, 0.199791140000000, -0.273914760000000 ] - [ 0.199791140000000, -0.679215710000000, 0.158144760000000 ] - [ -0.225723020000000, 0.130321240000000, -0.678389600000000 ]- # 7 (H) - [ -0.909914645191053, -0.199791137850799, 0.273914760454637 ] - [ -0.199791136155089, -0.679215704808947, 0.158144760433388 ] - [ 0.225723013817580, 0.130321249702214, -0.678389600000000 ]- # 8 (H) - [ -0.563866239808947, -0.000000004192155, -0.000000000454637 ] - [ -0.000000001801957, -1.025264110191053, -0.316289520433388 ] - [ 0.000000006182420, -0.260642489702214, -0.678389600000000 ]- # 9 (Mg) - [ 2.197568380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.197568380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.090403570000000 ]- # 10 (Al) - [ 1.931083380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.931083380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.597285060000000 ]- # 11 (Al) - [ 1.931083380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.931083380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.597285060000000 ]dielectric_constant: - [ 3.326417510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.326417500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.144468880000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0868709900000000, 0.0445053700000000, -0.0436403900000000 ] - [ 0.0015555200000000, -0.0000972200000000, 0.0002568300000000 ] - [ 0.0004163400000000, -0.0007575900000000, 0.0001484000000000 ] - [ -0.0002440500000000, 0.0002679300000000, 0.0000089900000000 ] - [ -0.0001298900000000, 0.0000270000000000, 0.0001763900000000 ] - [ 0.0000530600000000, 0.0000326100000000, 0.0002339400000000 ] - [ -0.0000559900000000, -0.0000305000000000, 0.0001952200000000 ] - [ -0.0000091300000000, 0.0000619700000000, 0.0001976600000000 ] - [ 0.0072045300000000, -0.0006365200000000, 0.0003095500000000 ] - [ 0.0041692100000000, 0.0008416800000000, -0.0007413800000000 ] - 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