# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/d954b36d-1bf2-42e6-80ce-674d7fd5013e/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 Rb2AlTlH6 / Fm-3m (225) / materials id 989539](https://mdr.nims.go.jp/datasets/7746a4d3-1a73-4453-b6f0-b3627fb94611) ## 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: - 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symbol: H # 9 coordinates: [ 0.710278822167015, 0.289721177832985, 0.710278822167015 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.710278822167015, 0.289721177832985, 0.289721177832985 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.118043606460332, 0.118043606460332, 0.118043606460332 ] # a* - [ 0.118043606460332, -0.118043606460332, 0.118043606460332 ] # b* - [ 0.118043606460332, 0.118043606460332, -0.118043606460332 ] # c*unit_cell: lattice: - [ 8.471445679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.471445679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.471445679999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.710278822167015, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.789721177832985, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.210278822167015, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.289721177832985, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.710278822167015, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.210278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.289721177832985, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.710278822167015, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.289721177832985, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.210278822167015, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.789721177832985, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.210278822167015, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.789721177832985, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.210278822167015, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.289721177832985, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.710278822167015, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.789721177832985, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 8.471445679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.471445679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.471445679999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.710278822167015, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.789721177832985, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.210278822167015, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.289721177832985, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.710278822167015, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.210278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.289721177832985, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.710278822167015, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.289721177832985, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.210278822167015, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.789721177832985, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.210278822167015, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.789721177832985, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.210278822167015, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789721177832985 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710278822167015 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.289721177832985, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.710278822167015, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.789721177832985, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22nac: born_effective_charge: - # 1 (Rb) - [ 1.211740150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.211740150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211740150000000 ] - # 2 (Rb) - [ 1.211740150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.211740150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211740150000000 ] - # 3 (Al) - [ 3.812715389999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.812715389999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.812715389999997 ] - # 4 (Tl) - [ 1.579887490000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.579887490000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.579887490000001 ] - # 5 (H) - [ -2.314317630000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796861979999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796861979999998 ] - # 6 (H) - [ -0.796861979999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796861979999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.314317630000002 ] - # 7 (H) - [ -0.796861979999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796861979999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.314317630000002 ] - # 8 (H) - [ -0.796861979999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.314317630000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796861979999998 ] - # 9 (H) - [ -0.796861979999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.314317630000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796861979999998 ] - # 10 (H) - [ -2.314317630000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796861979999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796861979999998 ] dielectric_constant: - [ 6.537051379999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.537051379999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.537051379999999 ] unit_conversion_factor: 14.399652dataset: displacements: - 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