# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3781881-d7e5-4059-ba46-d12e3c70a93b/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 Sr3(AlN2)2 / Pnna (52) / materials id 17129](https://mdr.nims.go.jp/datasets/b4fcb390-7d61-4d30-bfd9-67a76a34e830) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.886314730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.974090260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.499748779999999 ] # c points: - symbol: N # 1 coordinates: [ 0.482051560000000, 0.403346400000000, 0.169772560000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.482051560000000, 0.096653600000000, 0.330227440000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.017948440000000, 0.596653600000000, 0.169772560000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.017948440000000, 0.903346400000000, 0.330227440000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.517948440000000, 0.596653600000000, 0.830227440000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.517948440000000, 0.903346400000000, 0.669772560000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.982051560000000, 0.403346400000000, 0.830227440000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.982051560000000, 0.096653600000000, 0.669772560000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.131186640000000, 0.353668170000000, 0.372720040000000 ] mass: 14.006700 - 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symbol: Al # 20 coordinates: [ 0.332165420000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.230039190000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.730039190000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.750000000000000, 0.000000000000000, 0.769960810000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.250000000000000, 0.500000000000000, 0.269960810000000 ] mass: 26.981539 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.595080930000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.250000000000000, 0.000000000000000, 0.904919070000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.500000000000000, 0.404919070000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.095080930000000 ] mass: 87.620000 - symbol: Sr # 29 coordinates: [ 0.384496310000000, 0.154650280000000, 0.585256390000000 ] mass: 87.620000 - 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symbol: Al # 17 coordinates: [ 0.832165420000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.667834580000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.167834580000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.332165420000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.230039190000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.730039190000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.750000000000000, 0.000000000000000, 0.769960810000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.250000000000000, 0.500000000000000, 0.269960810000000 ] mass: 26.981539 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.595080930000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.250000000000000, 0.000000000000000, 0.904919070000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.500000000000000, 0.404919070000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.095080930000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.384496310000000, 0.154650280000000, 0.585256390000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.384496310000000, 0.345349720000000, 0.914743610000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.115503690000000, 0.845349720000000, 0.585256390000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.115503690000000, 0.654650280000000, 0.914743610000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.615503690000000, 0.845349720000000, 0.414743610000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.615503690000000, 0.654650280000000, 0.085256390000000 ] mass: 87.620000 reduced_to: 34 - 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symbol: Al # 69 coordinates: [ 0.333917290000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.833917290000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 71 coordinates: [ 0.333917290000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 72 coordinates: [ 0.833917290000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.083917290000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.583917290000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.083917290000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.583917290000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.166082710000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 77 - 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