# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/24f955ce-f1f1-4c27-a836-edf579a1bb9b/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 [Phono3py input data to calculate lattice thermal conductvities for rocksalt-AgCl](https://mdr.nims.go.jp/datasets/0a9b58d5-528e-411e-8e06-e579de45f9f5) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "Fm-3m" number: 225 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.720427660307651, 2.720427660307651 ] # a - [ 2.720427660307651, 0.000000000000000, 2.720427660307651 ] # b - [ 2.720427660307651, 2.720427660307651, 0.000000000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.183794631739429, 0.183794631739429, 0.183794631739429 ] # a* - [ 0.183794631739429, -0.183794631739429, 0.183794631739429 ] # b* - [ 0.183794631739429, 0.183794631739429, -0.183794631739429 ] # c*unit_cell: lattice: - [ 5.440855320615302, 0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 5.440855320615302, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 5.440855320615302 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5supercell: lattice: - [ 10.881710641230605, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.881710641230605, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.881710641230605 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.720427660307651, 2.720427660307651 ] # a - [ 2.720427660307651, 0.000000000000000, 2.720427660307651 ] # b - [ 2.720427660307651, 2.720427660307651, 0.000000000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.183794631739429, 0.183794631739429, 0.183794631739429 ] # a* - [ 0.183794631739429, -0.183794631739429, 0.183794631739429 ] # b* - [ 0.183794631739429, 0.183794631739429, -0.183794631739429 ] # c*phonon_supercell: lattice: - [ 21.763421282461209, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.763421282461209, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.763421282461209 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - 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