# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f945abe7-ed5f-465e-8c4a-1f7559428853/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 Cs2LiInBr6 / Fm-3m (225) / materials id 989405](https://mdr.nims.go.jp/datasets/cc6bd848-0d57-414e-94a6-e382b9ee759b) ## 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, 5.400246579999998, 5.400246579999998 ] # a - [ 5.400246579999998, 0.000000000000000, 5.400246579999998 ] # b - [ 5.400246579999998, 5.400246579999998, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Br # 5 coordinates: [ 0.252012407751869, 0.747987592248131, 0.747987592248131 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.252012407751869, 0.252012407751869, 0.747987592248131 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.747987592248131, 0.747987592248131, 0.252012407751869 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.252012407751869, 0.747987592248131, 0.252012407751869 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.747987592248131, 0.252012407751869, 0.747987592248131 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.747987592248131, 0.252012407751869, 0.252012407751869 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.092588364733523, 0.092588364733523, 0.092588364733523 ] # a* - [ 0.092588364733523, -0.092588364733523, 0.092588364733523 ] # b* - [ 0.092588364733523, 0.092588364733523, -0.092588364733523 ] # c*unit_cell: lattice: - [ 10.800493159999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.800493159999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.800493159999997 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.747987592248131, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.752012407751869, 0.000000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.500000000000000, 0.247987592248131, 0.000000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.252012407751869, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.747987592248131, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 26 coordinates: [ 0.500000000000000, 0.252012407751869, 0.500000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 27 coordinates: [ 0.500000000000000, 0.747987592248131, 0.500000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 28 coordinates: [ 0.252012407751869, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 29 coordinates: [ 0.247987592248131, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.252012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.752012407751869, 0.500000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 33 coordinates: [ 0.000000000000000, 0.247987592248131, 0.500000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 34 coordinates: [ 0.752012407751869, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 35 coordinates: [ 0.247987592248131, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 38 coordinates: [ 0.000000000000000, 0.252012407751869, 0.000000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 39 coordinates: [ 0.000000000000000, 0.747987592248131, 0.000000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 40 coordinates: [ 0.752012407751869, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 22supercell: lattice: - [ 10.800493159999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.800493159999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.800493159999997 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.747987592248131, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.752012407751869, 0.000000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.500000000000000, 0.247987592248131, 0.000000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.252012407751869, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.747987592248131, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 26 coordinates: [ 0.500000000000000, 0.252012407751869, 0.500000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 27 coordinates: [ 0.500000000000000, 0.747987592248131, 0.500000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 28 coordinates: [ 0.252012407751869, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 29 coordinates: [ 0.247987592248131, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.252012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.752012407751869, 0.500000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 33 coordinates: [ 0.000000000000000, 0.247987592248131, 0.500000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 34 coordinates: [ 0.752012407751869, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 35 coordinates: [ 0.247987592248131, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752012407751869 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747987592248131 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 38 coordinates: [ 0.000000000000000, 0.252012407751869, 0.000000000000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 39 coordinates: [ 0.000000000000000, 0.747987592248131, 0.000000000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 40 coordinates: [ 0.752012407751869, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.360090669000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.360090669000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.360090669000001 ] - # 2 (Cs) - [ 1.360090669000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.360090669000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.360090669000001 ] - # 3 (Li) - [ 1.600161349000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.600161349000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.600161349000000 ] - # 4 (In) - [ 3.262043538999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.262043538999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.262043538999998 ] - # 5 (Br) - [ -2.155338430999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.817927341000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.817927341000003 ] - # 6 (Br) - [ -0.817927341000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.817927341000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.155338430999992 ] - # 7 (Br) - [ -0.817927341000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.817927341000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.155338430999992 ] - # 8 (Br) - [ -0.817927341000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.155338430999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.817927341000003 ] - # 9 (Br) - [ -0.817927341000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.155338430999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.817927341000003 ] - # 10 (Br) - [ -2.155338430999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.817927341000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.817927341000003 ] dielectric_constant: - [ 3.768650269999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.768650269999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.768650269999997 ] unit_conversion_factor: 14.399652dataset: displacements: - 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