# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86a7ffd3-c839-4521-a7ab-95dc1d06f817/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 Na8Al6Si6SO28 / P23 (195) / materials id 42160](https://mdr.nims.go.jp/datasets/56921b0e-00e6-4b7a-b3e1-3421d1b1595c) ## 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: "P23" number: 195 Hall_symbol: "P 2 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.091512500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.091512500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.091512500000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250564900000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.749435100000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.250564900000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749435100000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250564900000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.749435100000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Na # 7 coordinates: [ 0.190770920000000, 0.190770920000000, 0.190770920000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.190770920000000, 0.809229080000000, 0.809229080000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.239593730000000, 0.239593730000000, 0.760406270000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.239593730000000, 0.760406270000000, 0.239593730000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.760406270000000, 0.239593730000000, 0.239593730000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.760406270000000, 0.760406270000000, 0.760406270000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.809229080000000, 0.190770920000000, 0.809229080000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.809229080000000, 0.809229080000000, 0.190770920000000 ] mass: 22.989769 - symbol: O # 15 coordinates: [ 0.047318590000000, 0.357740530000000, 0.652156180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.047318590000000, 0.642259470000000, 0.347843820000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.094362450000000, 0.094362450000000, 0.905637550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.094362450000000, 0.905637550000000, 0.094362450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.150921920000000, 0.141841110000000, 0.450516700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.141841110000000, 0.450516700000000, 0.150921920000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.141841110000000, 0.549483300000000, 0.849078080000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.150921920000000, 0.858158890000000, 0.549483300000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.347843820000000, 0.047318590000000, 0.642259470000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.357740530000000, 0.347843820000000, 0.952681410000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.357740530000000, 0.652156180000000, 0.047318590000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.347843820000000, 0.952681410000000, 0.357740530000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.450516700000000, 0.150921920000000, 0.141841110000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.450516700000000, 0.849078080000000, 0.858158890000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.549483300000000, 0.150921920000000, 0.858158890000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.549483300000000, 0.849078080000000, 0.141841110000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.652156180000000, 0.047318590000000, 0.357740530000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.642259470000000, 0.347843820000000, 0.047318590000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.642259470000000, 0.652156180000000, 0.952681410000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.652156180000000, 0.952681410000000, 0.642259470000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.849078080000000, 0.141841110000000, 0.549483300000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.858158890000000, 0.450516700000000, 0.849078080000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.858158890000000, 0.549483300000000, 0.150921920000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.849078080000000, 0.858158890000000, 0.450516700000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.905637550000000, 0.094362450000000, 0.094362450000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.905637550000000, 0.905637550000000, 0.905637550000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.952681410000000, 0.357740530000000, 0.347843820000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.952681410000000, 0.642259470000000, 0.652156180000000 ] mass: 15.999400 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249361680000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750638320000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.249361680000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750638320000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.249361680000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.750638320000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.109992699234588, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109992699234588, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109992699234588 ] # c*unit_cell: lattice: - [ 9.091512500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.091512500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.091512500000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250564900000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.749435100000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.250564900000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749435100000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250564900000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.749435100000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.190770920000000, 0.190770920000000, 0.190770920000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.190770920000000, 0.809229080000000, 0.809229080000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.239593730000000, 0.239593730000000, 0.760406270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.239593730000000, 0.760406270000000, 0.239593730000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.760406270000000, 0.239593730000000, 0.239593730000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.760406270000000, 0.760406270000000, 0.760406270000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.809229080000000, 0.190770920000000, 0.809229080000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.809229080000000, 0.809229080000000, 0.190770920000000 ] mass: 22.989769 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.047318590000000, 0.357740530000000, 0.652156180000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.047318590000000, 0.642259470000000, 0.347843820000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.094362450000000, 0.094362450000000, 0.905637550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.094362450000000, 0.905637550000000, 0.094362450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.150921920000000, 0.141841110000000, 0.450516700000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.141841110000000, 0.450516700000000, 0.150921920000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.141841110000000, 0.549483300000000, 0.849078080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.150921920000000, 0.858158890000000, 0.549483300000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.347843820000000, 0.047318590000000, 0.642259470000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.357740530000000, 0.347843820000000, 0.952681410000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.357740530000000, 0.652156180000000, 0.047318590000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.347843820000000, 0.952681410000000, 0.357740530000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.450516700000000, 0.150921920000000, 0.141841110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.450516700000000, 0.849078080000000, 0.858158890000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.549483300000000, 0.150921920000000, 0.858158890000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.549483300000000, 0.849078080000000, 0.141841110000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.652156180000000, 0.047318590000000, 0.357740530000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.642259470000000, 0.347843820000000, 0.047318590000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.642259470000000, 0.652156180000000, 0.952681410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.652156180000000, 0.952681410000000, 0.642259470000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.849078080000000, 0.141841110000000, 0.549483300000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.858158890000000, 0.450516700000000, 0.849078080000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.858158890000000, 0.549483300000000, 0.150921920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.849078080000000, 0.858158890000000, 0.450516700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.905637550000000, 0.094362450000000, 0.094362450000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.905637550000000, 0.905637550000000, 0.905637550000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.952681410000000, 0.357740530000000, 0.347843820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.952681410000000, 0.642259470000000, 0.652156180000000 ] mass: 15.999400 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249361680000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750638320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.249361680000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750638320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.249361680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.750638320000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49supercell: lattice: - [ 9.091512500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.091512500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.091512500000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250564900000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.749435100000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.250564900000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749435100000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250564900000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.749435100000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.190770920000000, 0.190770920000000, 0.190770920000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.190770920000000, 0.809229080000000, 0.809229080000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.239593730000000, 0.239593730000000, 0.760406270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.239593730000000, 0.760406270000000, 0.239593730000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.760406270000000, 0.239593730000000, 0.239593730000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.760406270000000, 0.760406270000000, 0.760406270000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.809229080000000, 0.190770920000000, 0.809229080000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.809229080000000, 0.809229080000000, 0.190770920000000 ] mass: 22.989769 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.047318590000000, 0.357740530000000, 0.652156180000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.047318590000000, 0.642259470000000, 0.347843820000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.094362450000000, 0.094362450000000, 0.905637550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.094362450000000, 0.905637550000000, 0.094362450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.150921920000000, 0.141841110000000, 0.450516700000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.141841110000000, 0.450516700000000, 0.150921920000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.141841110000000, 0.549483300000000, 0.849078080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.150921920000000, 0.858158890000000, 0.549483300000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.347843820000000, 0.047318590000000, 0.642259470000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.357740530000000, 0.347843820000000, 0.952681410000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.357740530000000, 0.652156180000000, 0.047318590000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.347843820000000, 0.952681410000000, 0.357740530000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.450516700000000, 0.150921920000000, 0.141841110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.450516700000000, 0.849078080000000, 0.858158890000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.549483300000000, 0.150921920000000, 0.858158890000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.549483300000000, 0.849078080000000, 0.141841110000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.652156180000000, 0.047318590000000, 0.357740530000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.642259470000000, 0.347843820000000, 0.047318590000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.642259470000000, 0.652156180000000, 0.952681410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.652156180000000, 0.952681410000000, 0.642259470000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.849078080000000, 0.141841110000000, 0.549483300000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.858158890000000, 0.450516700000000, 0.849078080000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.858158890000000, 0.549483300000000, 0.150921920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.849078080000000, 0.858158890000000, 0.450516700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.905637550000000, 0.094362450000000, 0.094362450000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.905637550000000, 0.905637550000000, 0.905637550000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.952681410000000, 0.357740530000000, 0.347843820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.952681410000000, 0.642259470000000, 0.652156180000000 ] mass: 15.999400 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249361680000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750638320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.249361680000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750638320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.249361680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.750638320000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2897023700000000, 0.0044412600000000, -0.0034370200000000 ] - [ -0.0101915600000000, -0.0000705400000000, -0.0033780400000000 ] - [ 0.0004597500000000, 0.0003369300000000, 0.0014260600000000 ] - [ 0.0100875300000000, -0.0014383600000000, 0.0001800500000000 ] - [ 0.0100732900000000, 0.0014212300000000, 0.0002895600000000 ] - 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