# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/52675a74-5eda-47cb-8e09-b44ab7933be7/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 Cs2TeI6 / Fm-3m (225) / materials id 540957](https://mdr.nims.go.jp/datasets/aaa83187-98fe-45a0-8f65-a5f5db1d32d2) ## 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, 5.800745754999999, 5.800745754999999 ] # a - [ 5.800745754999999, 0.000000000000000, 5.800745754999999 ] # b - [ 5.800745754999999, 5.800745754999999, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: I # 4 coordinates: [ 0.252751130940715, 0.252751130940715, 0.747248869059285 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.252751130940715, 0.747248869059285, 0.252751130940715 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.747248869059285, 0.252751130940715, 0.747248869059285 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.747248869059285, 0.252751130940715, 0.252751130940715 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.252751130940715, 0.747248869059285, 0.747248869059285 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.747248869059285, 0.747248869059285, 0.252751130940715 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.086195813627760, 0.086195813627760, 0.086195813627760 ] # a* - [ 0.086195813627760, -0.086195813627760, 0.086195813627760 ] # b* - [ 0.086195813627760, 0.086195813627760, -0.086195813627760 ] # c*unit_cell: lattice: - [ 11.601491509999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.601491509999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.601491509999997 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: I # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.752751130940715, 0.000000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.500000000000000, 0.247248869059285, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.252751130940715, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.747248869059285, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747248869059285 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.252751130940715, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.747248869059285, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 22 coordinates: [ 0.252751130940715, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 23 coordinates: [ 0.747248869059285, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247248869059285 ] mass: 126.904470 reduced_to: 18 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.252751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.752751130940715, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.247248869059285, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 28 coordinates: [ 0.752751130940715, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 29 coordinates: [ 0.247248869059285, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247248869059285 ] mass: 126.904470 reduced_to: 18 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.252751130940715, 0.000000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.747248869059285, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 34 coordinates: [ 0.752751130940715, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 35 coordinates: [ 0.247248869059285, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747248869059285 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 11.601491509999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.601491509999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.601491509999997 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: I # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.752751130940715, 0.000000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.500000000000000, 0.247248869059285, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.252751130940715, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.747248869059285, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747248869059285 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.252751130940715, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.747248869059285, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 22 coordinates: [ 0.252751130940715, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 23 coordinates: [ 0.747248869059285, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247248869059285 ] mass: 126.904470 reduced_to: 18 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.252751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.752751130940715, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.247248869059285, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 28 coordinates: [ 0.752751130940715, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 29 coordinates: [ 0.247248869059285, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247248869059285 ] mass: 126.904470 reduced_to: 18 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752751130940715 ] mass: 126.904470 reduced_to: 13 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.252751130940715, 0.000000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.747248869059285, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 34 coordinates: [ 0.752751130940715, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 35 coordinates: [ 0.247248869059285, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747248869059285 ] mass: 126.904470 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.376700370000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.376700370000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.376700370000002 ] - # 2 (Cs) - [ 1.376700370000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.376700370000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.376700370000002 ] - # 3 (Te) - [ 4.365735640000016, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.365735640000016, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.365735640000016 ] - # 4 (I) - [ -0.418850419999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.418850419999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.721867350000012 ] - # 5 (I) - [ -0.418850419999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.721867350000012, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.418850419999999 ] - # 6 (I) - [ -0.418850419999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.721867350000012, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.418850419999999 ] - # 7 (I) - [ -2.721867350000012, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.418850419999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.418850419999999 ] - # 8 (I) - [ -2.721867350000012, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.418850419999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.418850419999999 ] - # 9 (I) - [ -0.418850419999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.418850419999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.721867350000012 ] dielectric_constant: - [ 5.954320110000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.954320110000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.954320110000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0089720208416277, 0.0029851415038888, -0.0032545003025286 ] - [ -0.0047008593186379, 0.0088211902435135, -0.0002975304255310 ] - 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