# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/24997ebd-6c05-4bd7-afe2-90460582f74e/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 [First-principles lattice thermal conductivity calculation for Cs2PbCl6 / Fm-3m (225) / materials id 23425](https://mdr.nims.go.jp/datasets/53cdcce7-c81a-4309-8781-e03d66da4440) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.203278754999999, 5.203278754999999 ] # a - [ 5.203278754999999, 0.000000000000000, 5.203278754999999 ] # b - [ 5.203278754999999, 5.203278754999999, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.244116948607888, 0.244116948607888, 0.755883051392112 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.244116948607888, 0.755883051392112, 0.755883051392112 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.755883051392112, 0.244116948607888, 0.244116948607888 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.755883051392112, 0.755883051392112, 0.244116948607888 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.755883051392112, 0.244116948607888, 0.755883051392112 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.244116948607888, 0.755883051392112, 0.244116948607888 ] mass: 35.453000 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.096093256491310, 0.096093256491310, 0.096093256491310 ] # a* - [ 0.096093256491310, -0.096093256491310, 0.096093256491310 ] # b* - [ 0.096093256491310, 0.096093256491310, -0.096093256491310 ] # c*unit_cell: lattice: - [ 10.406557509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.406557509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.406557509999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.755883051392112, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.244116948607888, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.255883051392112, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.744116948607888, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.755883051392112, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.244116948607888, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.755883051392112, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.244116948607888, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.255883051392112, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.744116948607888, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.255883051392112, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.744116948607888, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.255883051392112, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.744116948607888, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.755883051392112, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.244116948607888, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Pb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33supercell: lattice: - [ 10.406557509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.406557509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.406557509999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.755883051392112, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.244116948607888, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.255883051392112, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.744116948607888, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.755883051392112, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.244116948607888, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.755883051392112, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.244116948607888, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.255883051392112, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.744116948607888, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.255883051392112, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.744116948607888, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744116948607888 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.255883051392112, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.744116948607888, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755883051392112 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.755883051392112, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.244116948607888, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Pb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33nac: born_effective_charge: - # 1 (Cl) - [ -0.767884372222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.767884372222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.448436012222220 ] - # 2 (Cl) - [ -1.448436012222220, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.767884372222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.767884372222222 ] - # 3 (Cl) - [ -1.448436012222220, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.767884372222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.767884372222222 ] - # 4 (Cl) - [ -0.767884372222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.767884372222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.448436012222220 ] - # 5 (Cl) - [ -0.767884372222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.448436012222220, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.767884372222222 ] - # 6 (Cl) - [ -0.767884372222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.448436012222220, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.767884372222222 ] - # 7 (Cs) - [ 1.337547377777774, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.337547377777774, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.337547377777774 ] - # 8 (Cs) - [ 1.337547377777774, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.337547377777774, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.337547377777774 ] - # 9 (Pb) - [ 3.293314757777779, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.293314757777779, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.293314757777779 ] dielectric_constant: - [ 3.330384110000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.330384110000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.330384110000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0019778553019376, 0.0097433184432967, -0.0010750972593729 ] - [ 0.0090120431329660, -0.0001163517613113, 0.0043323828128642 ] - 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