# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da988f2e-d96e-435e-8549-b02205953371/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 Dy(AlCl4)3 / P3_112 (151) / materials id 28714](https://mdr.nims.go.jp/datasets/aa5f0193-ed05-43f9-90e3-9690e3396176) ## 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: "P3_112" number: 151 Hall_symbol: "P 31 2c (0 0 1)"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.618562870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.309281440000000, 9.195945210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.775144250000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.728614580000000, 0.271385420000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.132038940000000, 0.767358420000000, 0.602304920000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.232641580000000, 0.364680490000000, 0.935638250000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.635319510000000, 0.867961060000000, 0.268971590000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.728614580000000, 0.457229200000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.542770800000000, 0.271385420000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.132038940000000, 0.364680490000000, 0.397695080000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.635319510000000, 0.767358420000000, 0.731028410000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.232641580000000, 0.867961060000000, 0.064361750000000 ] mass: 26.981539 - symbol: Cl # 10 coordinates: [ 0.006938050000000, 0.843215180000000, 0.542414060000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.836277130000000, 0.993061950000000, 0.209080730000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.156784820000000, 0.163722870000000, 0.875747400000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.792726350000000, 0.586817480000000, 0.280411210000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.413182520000000, 0.205908870000000, 0.613744550000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.794091130000000, 0.207273650000000, 0.947077880000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.413182520000000, 0.207273650000000, 0.386255450000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.794091130000000, 0.586817480000000, 0.052922120000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.792726350000000, 0.205908870000000, 0.719588790000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.228067680000000, 0.341513360000000, 0.278218150000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.658486640000000, 0.886554340000000, 0.611551480000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.113445660000000, 0.771932320000000, 0.944884820000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.658486640000000, 0.771932320000000, 0.388448520000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.113445660000000, 0.341513360000000, 0.055115180000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.228067680000000, 0.886554340000000, 0.721781850000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.506448070000000, 0.655954890000000, 0.203141340000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.344045110000000, 0.850493180000000, 0.536474670000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.149506820000000, 0.493551930000000, 0.869808010000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.344045110000000, 0.493551930000000, 0.463525330000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.149506820000000, 0.655954890000000, 0.130191990000000 ] mass: 35.453000 - 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symbol: Cl # 40 coordinates: [ 0.505521850000000, 0.962567540000000, 0.290469360000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.457045670000000, 0.494478150000000, 0.957136030000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.037432460000000, 0.542954330000000, 0.623802700000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.006938050000000, 0.163722870000000, 0.457585940000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.836277130000000, 0.843215180000000, 0.790919270000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.156784820000000, 0.993061950000000, 0.124252600000000 ] mass: 35.453000 - symbol: Dy # 46 coordinates: [ 0.984012580000000, 0.492006290000000, 0.000000000000000 ] mass: 162.500000 - symbol: Dy # 47 coordinates: [ 0.507993710000000, 0.015987420000000, 0.666666670000000 ] mass: 162.500000 - symbol: Dy # 48 coordinates: [ 0.507993710000000, 0.492006290000000, 0.333333330000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.094174702569708, 0.054371789854419, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108743579606430, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063390862495600 ] # c*unit_cell: lattice: - [ 10.618562870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.309281440000000, 9.195945210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.775144250000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.728614580000000, 0.271385420000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.132038940000000, 0.767358420000000, 0.602304920000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.232641580000000, 0.364680490000000, 0.935638250000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.635319510000000, 0.867961060000000, 0.268971590000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.728614580000000, 0.457229200000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.542770800000000, 0.271385420000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.132038940000000, 0.364680490000000, 0.397695080000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.635319510000000, 0.767358420000000, 0.731028410000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.232641580000000, 0.867961060000000, 0.064361750000000 ] mass: 26.981539 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.006938050000000, 0.843215180000000, 0.542414060000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.836277130000000, 0.993061950000000, 0.209080730000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.156784820000000, 0.163722870000000, 0.875747400000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.792726350000000, 0.586817480000000, 0.280411210000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.413182520000000, 0.205908870000000, 0.613744550000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.794091130000000, 0.207273650000000, 0.947077880000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.413182520000000, 0.207273650000000, 0.386255450000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.794091130000000, 0.586817480000000, 0.052922120000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.792726350000000, 0.205908870000000, 0.719588790000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.228067680000000, 0.341513360000000, 0.278218150000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.658486640000000, 0.886554340000000, 0.611551480000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.113445660000000, 0.771932320000000, 0.944884820000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.658486640000000, 0.771932320000000, 0.388448520000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.113445660000000, 0.341513360000000, 0.055115180000000 ] mass: 35.453000 reduced_to: 23 - 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symbol: Al # 9 coordinates: [ 0.232641580000000, 0.867961060000000, 0.064361750000000 ] mass: 26.981539 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.006938050000000, 0.843215180000000, 0.542414060000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.836277130000000, 0.993061950000000, 0.209080730000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.156784820000000, 0.163722870000000, 0.875747400000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.792726350000000, 0.586817480000000, 0.280411210000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.413182520000000, 0.205908870000000, 0.613744550000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.794091130000000, 0.207273650000000, 0.947077880000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.413182520000000, 0.207273650000000, 0.386255450000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.794091130000000, 0.586817480000000, 0.052922120000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.792726350000000, 0.205908870000000, 0.719588790000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.228067680000000, 0.341513360000000, 0.278218150000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.658486640000000, 0.886554340000000, 0.611551480000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.113445660000000, 0.771932320000000, 0.944884820000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.658486640000000, 0.771932320000000, 0.388448520000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.113445660000000, 0.341513360000000, 0.055115180000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.228067680000000, 0.886554340000000, 0.721781850000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.506448070000000, 0.655954890000000, 0.203141340000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.344045110000000, 0.850493180000000, 0.536474670000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.149506820000000, 0.493551930000000, 0.869808010000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.344045110000000, 0.493551930000000, 0.463525330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.149506820000000, 0.655954890000000, 0.130191990000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.506448070000000, 0.850493180000000, 0.796858660000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.669530500000000, 0.501938630000000, 0.480708780000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.498061370000000, 0.167591850000000, 0.814042120000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.832408150000000, 0.330469500000000, 0.147375450000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.498061370000000, 0.330469500000000, 0.185957880000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.832408150000000, 0.501938630000000, 0.852624550000000 ] mass: 35.453000 reduced_to: 35 - 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symbol: Cl # 45 coordinates: [ 0.156784820000000, 0.993061950000000, 0.124252600000000 ] mass: 35.453000 reduced_to: 45 - symbol: Dy # 46 coordinates: [ 0.984012580000000, 0.492006290000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 46 - symbol: Dy # 47 coordinates: [ 0.507993710000000, 0.015987420000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 47 - symbol: Dy # 48 coordinates: [ 0.507993710000000, 0.492006290000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 48displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1494716300000000, -0.0087106600000000, -0.0150958600000000 ] - [ 0.0001961500000000, 0.0023356100000000, 0.0018010200000000 ] - [ 0.0047525600000000, -0.0012285500000000, -0.0004948600000000 ] - [ -0.0003425900000000, -0.0002051800000000, 0.0000511500000000 ] - [ -0.0016652300000000, 0.0001651900000000, 0.0001059200000000 ] - [ -0.0020192900000000, 0.0000342100000000, 0.0023868100000000 ] - [ 0.0001573700000000, 0.0001302000000000, 0.0005619300000000 ] - 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