# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46bc7df9-47da-4d8f-b950-6004f2df7c83/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 Al13(TlS7)3 / Cm (8) / materials id 28790](https://mdr.nims.go.jp/datasets/773caa31-2848-4401-959d-fabd8ba4562e) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.528129220000000, -7.419950150000000, -0.008699440000000 ] # a - [ 12.528129220000000, 7.419950150000000, -0.008699440000000 ] # b - [ -2.186410130000000, 0.000000000000000, 8.935195080000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.644943720000000, 0.176439780000000, 0.299679600000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.176439780000000, 0.644943720000000, 0.299679600000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.715525570000000, 0.223009750000000, 0.964065380000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.223009750000000, 0.715525570000000, 0.964065380000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.465841540000000, 0.209203560000000, 0.945328870000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.209203560000000, 0.465841540000000, 0.945328870000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.101795490000000, 0.860490110000000, 0.631205580000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.860490110000000, 0.101795490000000, 0.631205580000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.404613640000000, 0.151675740000000, 0.287484300000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.151675740000000, 0.404613640000000, 0.287484300000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.407354360000000, 0.407354360000000, 0.288208600000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.099000150000000, 0.600158610000000, 0.631620200000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.600158610000000, 0.099000150000000, 0.631620200000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.949537170000000, 0.480200910000000, 0.961338810000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.480200910000000, 0.949537170000000, 0.961338810000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.714297440000000, 0.714297440000000, 0.959769770000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.154215120000000, 0.905283860000000, 0.285487490000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.905283860000000, 0.154215120000000, 0.285487490000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.906159230000000, 0.413335630000000, 0.296632020000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.413335630000000, 0.906159230000000, 0.296632020000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.847601610000000, 0.347808250000000, 0.629468040000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.347808250000000, 0.847601610000000, 0.629468040000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.853177100000000, 0.600287440000000, 0.622485280000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.600287440000000, 0.853177100000000, 0.622485280000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.708374370000000, 0.460940550000000, 0.938698920000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.460940550000000, 0.708374370000000, 0.938698920000000 ] mass: 26.981539 - symbol: S # 27 coordinates: [ 0.191164960000000, 0.952790760000000, 0.706337990000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.952790760000000, 0.191164960000000, 0.706337990000000 ] mass: 32.065000 - 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symbol: Tl # 69 coordinates: [ 0.821062170000000, 0.821062170000000, 0.415492360000000 ] mass: 204.383300 - symbol: Tl # 70 coordinates: [ 0.890700420000000, 0.890700420000000, 0.965964790000000 ] mass: 204.383300 - symbol: Tl # 71 coordinates: [ 0.450401780000000, 0.450401780000000, 0.724801930000000 ] mass: 204.383300 - symbol: Tl # 72 coordinates: [ 0.585072630000000, 0.585072630000000, 0.389572310000000 ] mass: 204.383300 - symbol: Tl # 73 coordinates: [ 0.175639220000000, 0.175639220000000, 0.620017070000000 ] mass: 204.383300 - symbol: Tl # 74 coordinates: [ 0.114504910000000, 0.114504910000000, 0.050850840000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.039916971108872, -0.067385897464554, 0.009767539400086 ] # a* - [ 0.039916971108872, 0.067385897464554, 0.009767539400086 ] # b* - [ 0.000077727524029, 0.000000000000000, 0.111935994154693 ] # c*unit_cell: lattice: - [ 25.056258440000001, 0.000000000000000, -0.017398880000000 ] # a - [ 0.000000000000000, 14.839900300000000, 0.000000000000000 ] # b - [ -2.186410130000000, 0.000000000000000, 8.935195080000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.410691750000000, 0.765748030000000, 0.299679600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.410691750000000, 0.234251970000000, 0.299679600000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.469267660000000, 0.753742090000000, 0.964065380000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.469267660000000, 0.246257910000000, 0.964065380000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.337522550000000, 0.871681010000000, 0.945328870000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.337522550000000, 0.128318990000000, 0.945328870000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.481142800000000, 0.379347310000000, 0.631205580000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.481142800000000, 0.620652690000000, 0.631205580000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.278144690000000, 0.873531050000000, 0.287484300000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.278144690000000, 0.126468950000000, 0.287484300000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.407354360000000, 0.000000000000000, 0.288208600000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.349579380000000, 0.250579230000000, 0.631620200000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.349579380000000, 0.749420770000000, 0.631620200000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.714869040000000, 0.765331870000000, 0.961338810000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.714869040000000, 0.234668130000000, 0.961338810000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.714297440000000, 0.000000000000000, 0.959769770000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.529749490000000, 0.375534370000000, 0.285487490000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.529749490000000, 0.624465630000000, 0.285487490000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.659747430000000, 0.753588200000000, 0.296632020000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.659747430000000, 0.246411800000000, 0.296632020000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.597704930000000, 0.750103320000000, 0.629468040000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.597704930000000, 0.249896680000000, 0.629468040000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.726732270000000, 0.873555170000000, 0.622485280000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.726732270000000, 0.126444830000000, 0.622485280000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.584657460000000, 0.876283090000000, 0.938698920000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.584657460000000, 0.123716910000000, 0.938698920000000 ] mass: 26.981539 reduced_to: 26 - 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