# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/934b4c02-8f2b-4c9a-81f5-fd28df8bd2a2/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 Al5CuSe8 / F-43m (216) / materials id 37405](https://mdr.nims.go.jp/datasets/4d40ba8d-fa80-4089-82da-6270e9bae522) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.250587990000000, 5.250587990000000 ] # a - [ 5.250587990000000, 0.000000000000000, 5.250587990000000 ] # b - [ 5.250587990000000, 5.250587990000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.631931840000000, 0.631931840000000, 0.631931840000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.104204480000000, 0.631931840000000, 0.631931840000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.631931840000000, 0.104204480000000, 0.631931840000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.631931840000000, 0.631931840000000, 0.104204480000000 ] mass: 26.981539 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.384013200000000, 0.384013200000000, 0.847960400000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.384013200000000, 0.847960400000000, 0.384013200000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.847960400000000, 0.384013200000000, 0.384013200000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.384013200000000, 0.384013200000000, 0.384013200000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.869558480000000, 0.869558480000000, 0.869558480000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.391324560000000, 0.869558480000000, 0.869558480000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.869558480000000, 0.391324560000000, 0.869558480000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.869558480000000, 0.869558480000000, 0.391324560000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.095227429947327, 0.095227429947327, 0.095227429947327 ] # a* - [ 0.095227429947327, -0.095227429947327, 0.095227429947327 ] # b* - [ 0.095227429947327, 0.095227429947327, -0.095227429947327 ] # c*unit_cell: lattice: - [ 10.501175979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.501175979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.501175979999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.631931840000000, 0.131931840000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.631931840000000, 0.868068160000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.368068160000000, 0.131931840000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.368068160000000, 0.868068160000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.631931840000000, 0.631931840000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.631931840000000, 0.368068160000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.368068160000000, 0.631931840000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.368068160000000, 0.368068160000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.131931840000000, 0.131931840000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.131931840000000, 0.868068160000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.868068160000000, 0.131931840000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.868068160000000, 0.868068160000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.131931840000000, 0.631931840000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.131931840000000, 0.368068160000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.868068160000000, 0.631931840000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.868068160000000, 0.368068160000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.615986800000000, 0.115986800000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.615986800000000, 0.884013200000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.384013200000000, 0.115986800000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.384013200000000, 0.884013200000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.869558480000000, 0.869558480000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.869558480000000, 0.630441520000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.630441520000000, 0.869558480000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.630441520000000, 0.630441520000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.615986800000000, 0.615986800000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.615986800000000, 0.384013200000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.384013200000000, 0.615986800000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.384013200000000, 0.384013200000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.869558480000000, 0.369558480000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.869558480000000, 0.130441520000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.630441520000000, 0.369558480000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.630441520000000, 0.130441520000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.115986800000000, 0.115986800000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.115986800000000, 0.884013200000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.884013200000000, 0.115986800000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.884013200000000, 0.884013200000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.369558480000000, 0.869558480000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.369558480000000, 0.630441520000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.130441520000000, 0.869558480000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.130441520000000, 0.630441520000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.115986800000000, 0.615986800000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.115986800000000, 0.384013200000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.884013200000000, 0.615986800000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.884013200000000, 0.384013200000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.369558480000000, 0.369558480000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.369558480000000, 0.130441520000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.130441520000000, 0.369558480000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.130441520000000, 0.130441520000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 10.501175979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.501175979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.501175979999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.631931840000000, 0.131931840000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.631931840000000, 0.868068160000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.368068160000000, 0.131931840000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.368068160000000, 0.868068160000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.631931840000000, 0.631931840000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.631931840000000, 0.368068160000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.368068160000000, 0.631931840000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.368068160000000, 0.368068160000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.131931840000000, 0.131931840000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.131931840000000, 0.868068160000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.868068160000000, 0.131931840000000, 0.368068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.868068160000000, 0.868068160000000, 0.631931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.131931840000000, 0.631931840000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.131931840000000, 0.368068160000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.868068160000000, 0.631931840000000, 0.868068160000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.868068160000000, 0.368068160000000, 0.131931840000000 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.615986800000000, 0.115986800000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.615986800000000, 0.884013200000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.384013200000000, 0.115986800000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.384013200000000, 0.884013200000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.869558480000000, 0.869558480000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.869558480000000, 0.630441520000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.630441520000000, 0.869558480000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.630441520000000, 0.630441520000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.615986800000000, 0.615986800000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.615986800000000, 0.384013200000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.384013200000000, 0.615986800000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.384013200000000, 0.384013200000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.869558480000000, 0.369558480000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.869558480000000, 0.130441520000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.630441520000000, 0.369558480000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.630441520000000, 0.130441520000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.115986800000000, 0.115986800000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.115986800000000, 0.884013200000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.884013200000000, 0.115986800000000, 0.615986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.884013200000000, 0.884013200000000, 0.384013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.369558480000000, 0.869558480000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.369558480000000, 0.630441520000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.130441520000000, 0.869558480000000, 0.130441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.130441520000000, 0.630441520000000, 0.369558480000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.115986800000000, 0.615986800000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.115986800000000, 0.384013200000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.884013200000000, 0.615986800000000, 0.115986800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.884013200000000, 0.384013200000000, 0.884013200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.369558480000000, 0.369558480000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.369558480000000, 0.130441520000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.130441520000000, 0.369558480000000, 0.630441520000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.130441520000000, 0.130441520000000, 0.869558480000000 ] mass: 78.960000 reduced_to: 32displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0840984000000000, 0.0000000000000000, 0.0000000000000000 ] - 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