# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7d0db49-6930-4de8-b4fd-c911fdb60a89/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 Na5HfAs3 / P2_1/c (14) / materials id 541236](https://mdr.nims.go.jp/datasets/42bbb19f-8cbe-4d93-8b0f-d50d024c311c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.403709780000000, 0.000000000000000, 0.006441960000000 ] # a - [ 0.000000000000000, 7.428343300000000, 0.000000000000000 ] # b - [ -8.287477539999999, 0.000000000000000, 13.724758749999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.339443910000000, 0.857271540000000, 0.413695980000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.660556090000000, 0.357271540000000, 0.086304020000000 ] mass: 178.490000 - symbol: Hf # 3 coordinates: [ 0.660556090000000, 0.142728460000000, 0.586304020000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.339443910000000, 0.642728460000000, 0.913695980000000 ] mass: 178.490000 - symbol: As # 5 coordinates: [ 0.341183020000000, 0.207919920000000, 0.430756980000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.658816980000000, 0.707919920000000, 0.069243020000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.658816980000000, 0.792080080000000, 0.569243020000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.341183020000000, 0.292080080000000, 0.930756980000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.055421550000000, 0.743230630000000, 0.416813810000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.944578450000000, 0.243230630000000, 0.083186190000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.944578450000000, 0.256769370000000, 0.583186190000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.055421550000000, 0.756769370000000, 0.916813810000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.354120150000000, 0.761475350000000, 0.264729070000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.645879850000000, 0.261475350000000, 0.235270930000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.645879850000000, 0.238524650000000, 0.735270930000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.354120150000000, 0.738524650000000, 0.764729070000000 ] mass: 74.921600 - symbol: Na # 17 coordinates: [ 0.081718290000000, 0.508102480000000, 0.261899790000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.918281710000000, 0.008102480000000, 0.238100210000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.918281710000000, 0.491897520000000, 0.738100210000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.081718290000000, 0.991897520000000, 0.761899790000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.737788620000000, 0.987418960000000, 0.407120900000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.262211380000000, 0.487418960000000, 0.092879100000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.262211380000000, 0.012581040000000, 0.592879100000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.737788620000000, 0.512581040000000, 0.907120900000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.402706440000000, 0.528005060000000, 0.584018980000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.597293560000000, 0.028005060000000, 0.915981020000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.597293560000000, 0.471994940000000, 0.415981020000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.402706440000000, 0.971994940000000, 0.084018980000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.320256540000000, 0.155836700000000, 0.243312510000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.679743460000000, 0.655836700000000, 0.256687490000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.679743460000000, 0.844163300000000, 0.756687490000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.320256540000000, 0.344163300000000, 0.743312510000000 ] mass: 22.989769 - symbol: Na # 33 coordinates: [ 0.996353070000000, 0.336024950000000, 0.418693750000000 ] mass: 22.989769 - symbol: Na # 34 coordinates: [ 0.003646930000000, 0.836024950000000, 0.081306250000000 ] mass: 22.989769 - symbol: Na # 35 coordinates: [ 0.003646930000000, 0.663975050000000, 0.581306250000000 ] mass: 22.989769 - symbol: Na # 36 coordinates: [ 0.996353070000000, 0.163975050000000, 0.918693750000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.118940011538302, 0.000000000000000, 0.071820036489240 ] # a* - [ 0.000000000000000, 0.134619518729028, 0.000000000000000 ] # b* - [ -0.000055826613107, 0.000000000000000, 0.072827315685803 ] # c*unit_cell: lattice: - [ 8.403709780000000, 0.000000000000000, 0.006441960000000 ] # a - [ 0.000000000000000, 7.428343300000000, 0.000000000000000 ] # b - [ -8.287477539999999, 0.000000000000000, 13.724758749999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.339443910000000, 0.857271540000000, 0.413695980000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.660556090000000, 0.357271540000000, 0.086304020000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.660556090000000, 0.142728460000000, 0.586304020000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.339443910000000, 0.642728460000000, 0.913695980000000 ] mass: 178.490000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.341183020000000, 0.207919920000000, 0.430756980000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.658816980000000, 0.707919920000000, 0.069243020000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.658816980000000, 0.792080080000000, 0.569243020000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.341183020000000, 0.292080080000000, 0.930756980000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.055421550000000, 0.743230630000000, 0.416813810000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.944578450000000, 0.243230630000000, 0.083186190000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.944578450000000, 0.256769370000000, 0.583186190000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.055421550000000, 0.756769370000000, 0.916813810000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.354120150000000, 0.761475350000000, 0.264729070000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.645879850000000, 0.261475350000000, 0.235270930000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.645879850000000, 0.238524650000000, 0.735270930000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.354120150000000, 0.738524650000000, 0.764729070000000 ] mass: 74.921600 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.081718290000000, 0.508102480000000, 0.261899790000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.918281710000000, 0.008102480000000, 0.238100210000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.918281710000000, 0.491897520000000, 0.738100210000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.081718290000000, 0.991897520000000, 0.761899790000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.737788620000000, 0.987418960000000, 0.407120900000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.262211380000000, 0.487418960000000, 0.092879100000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.262211380000000, 0.012581040000000, 0.592879100000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.737788620000000, 0.512581040000000, 0.907120900000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.402706440000000, 0.528005060000000, 0.584018980000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.597293560000000, 0.028005060000000, 0.915981020000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.597293560000000, 0.471994940000000, 0.415981020000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.402706440000000, 0.971994940000000, 0.084018980000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.320256540000000, 0.155836700000000, 0.243312510000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.679743460000000, 0.655836700000000, 0.256687490000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.679743460000000, 0.844163300000000, 0.756687490000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.320256540000000, 0.344163300000000, 0.743312510000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.996353070000000, 0.336024950000000, 0.418693750000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.003646930000000, 0.836024950000000, 0.081306250000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.003646930000000, 0.663975050000000, 0.581306250000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.996353070000000, 0.163975050000000, 0.918693750000000 ] mass: 22.989769 reduced_to: 36supercell: lattice: - [ 16.807419560000000, 0.000000000000000, 0.012883920000000 ] # a - [ 0.000000000000000, 14.856686600000000, 0.000000000000000 ] # b - [ -8.287477539999999, 0.000000000000000, 13.724758749999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.169721955000000, 0.428635770000000, 0.413695980000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.669721955000000, 0.428635770000000, 0.413695980000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 3 coordinates: [ 0.169721955000000, 0.928635770000000, 0.413695980000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.669721955000000, 0.928635770000000, 0.413695980000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.330278045000000, 0.178635770000000, 0.086304020000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.830278045000000, 0.178635770000000, 0.086304020000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 7 coordinates: [ 0.330278045000000, 0.678635770000000, 0.086304020000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 8 coordinates: [ 0.830278045000000, 0.678635770000000, 0.086304020000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 9 coordinates: [ 0.330278045000000, 0.071364230000000, 0.586304020000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.830278045000000, 0.071364230000000, 0.586304020000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 11 coordinates: [ 0.330278045000000, 0.571364230000000, 0.586304020000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 12 coordinates: [ 0.830278045000000, 0.571364230000000, 0.586304020000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 13 coordinates: [ 0.169721955000000, 0.321364230000000, 0.913695980000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 14 coordinates: [ 0.669721955000000, 0.321364230000000, 0.913695980000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 15 coordinates: [ 0.169721955000000, 0.821364230000000, 0.913695980000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 16 coordinates: [ 0.669721955000000, 0.821364230000000, 0.913695980000000 ] mass: 178.490000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.170591510000000, 0.103959960000000, 0.430756980000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.670591510000000, 0.103959960000000, 0.430756980000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.170591510000000, 0.603959960000000, 0.430756980000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.670591510000000, 0.603959960000000, 0.430756980000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.329408490000000, 0.353959960000000, 0.069243020000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.829408490000000, 0.353959960000000, 0.069243020000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.329408490000000, 0.853959960000000, 0.069243020000000 ] mass: 74.921600 reduced_to: 21 - 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symbol: Na # 69 coordinates: [ 0.459140855000000, 0.004051240000000, 0.238100210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.959140855000000, 0.004051240000000, 0.238100210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.459140855000000, 0.504051240000000, 0.238100210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.959140855000000, 0.504051240000000, 0.238100210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.459140855000000, 0.245948760000000, 0.738100210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.959140855000000, 0.245948760000000, 0.738100210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.459140855000000, 0.745948760000000, 0.738100210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.959140855000000, 0.745948760000000, 0.738100210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.040859145000000, 0.495948760000000, 0.761899790000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.540859145000000, 0.495948760000000, 0.761899790000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.040859145000000, 0.995948760000000, 0.761899790000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.540859145000000, 0.995948760000000, 0.761899790000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.368894310000000, 0.493709480000000, 0.407120900000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.868894310000000, 0.493709480000000, 0.407120900000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.368894310000000, 0.993709480000000, 0.407120900000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.868894310000000, 0.993709480000000, 0.407120900000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.131105690000000, 0.243709480000000, 0.092879100000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.631105690000000, 0.243709480000000, 0.092879100000000 ] mass: 22.989769 reduced_to: 85 - 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