# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/18ea5396-093f-4af7-b131-36cc90b1dbcf/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 Cs2PtBr6 / Fm-3m (225) / materials id 30062](https://mdr.nims.go.jp/datasets/2c24f011-5284-496f-aa2a-e2303591a795) ## 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, 5.304203340000000, 5.304203340000000 ] # a - [ 5.304203340000000, 0.000000000000000, 5.304203340000000 ] # b - [ 5.304203340000000, 5.304203340000000, 0.000000000000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.233361662953438, 0.766638337046562, 0.766638337046562 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.233361662953438, 0.766638337046562, 0.233361662953438 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.766638337046562, 0.233361662953438, 0.766638337046562 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.766638337046562, 0.233361662953438, 0.233361662953438 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.766638337046562, 0.766638337046562, 0.233361662953438 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.233361662953438, 0.233361662953438, 0.766638337046562 ] mass: 79.904000 - 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: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.094264862779563, 0.094264862779563, 0.094264862779563 ] # a* - [ 0.094264862779563, -0.094264862779563, 0.094264862779563 ] # b* - [ 0.094264862779563, 0.094264862779563, -0.094264862779563 ] # c*unit_cell: lattice: - [ 10.608406680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.608406680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.608406680000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.766638337046562, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.733361662953438, 0.000000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.266638337046562, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.233361662953438, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733361662953438 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.766638337046562, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.233361662953438, 0.500000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.766638337046562, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 10 coordinates: [ 0.233361662953438, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233361662953438 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.266638337046562, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.733361662953438, 0.500000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.266638337046562, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 16 coordinates: [ 0.733361662953438, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233361662953438 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.266638337046562, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 20 coordinates: [ 0.000000000000000, 0.233361662953438, 0.000000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.766638337046562, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 22 coordinates: [ 0.733361662953438, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733361662953438 ] mass: 79.904000 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: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33supercell: lattice: - [ 10.608406680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.608406680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.608406680000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.766638337046562, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.733361662953438, 0.000000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.266638337046562, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.233361662953438, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733361662953438 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.766638337046562, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.233361662953438, 0.500000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.766638337046562, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 10 coordinates: [ 0.233361662953438, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233361662953438 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.266638337046562, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.733361662953438, 0.500000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.266638337046562, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 16 coordinates: [ 0.733361662953438, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233361662953438 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.266638337046562, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 20 coordinates: [ 0.000000000000000, 0.233361662953438, 0.000000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.766638337046562, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 22 coordinates: [ 0.733361662953438, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766638337046562 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733361662953438 ] mass: 79.904000 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: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33nac: born_effective_charge: - # 1 (Br) - [ -1.363563610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.217093280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.217093280000000 ] - # 2 (Br) - [ -0.217093280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.363563610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.217093280000000 ] - # 3 (Br) - [ -0.217093280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.363563610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.217093280000000 ] - # 4 (Br) - [ -1.363563610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.217093280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.217093280000000 ] - # 5 (Br) - [ -0.217093280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.217093280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.363563610000000 ] - # 6 (Br) - [ -0.217093280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.217093280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.363563610000000 ] - # 7 (Cs) - [ 1.335969599999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.335969599999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.335969599999999 ] - # 8 (Cs) - [ 1.335969599999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.335969599999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.335969599999999 ] - # 9 (Pt) - [ 0.923561140000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.923561140000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923561140000002 ] dielectric_constant: - [ 4.062975319999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.062975319999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.062975319999995 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0048745816620907, -0.0086600437273956, 0.0011144937232690 ] - [ 0.0004531858582913, 0.0062034204927522, 0.0078302105187502 ] - 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