# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/94b05ba9-719d-4280-8374-41a77df38e36/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 Ba2LiReO6 / Fm-3m (225) / materials id 6270](https://mdr.nims.go.jp/datasets/47bc003e-592a-4f1d-b343-7d243f1831ad) ## 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: Ba # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Re # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ -0.123498643813845, 0.123498643813845, 0.123498643813845 ] # a* - [ 0.123498643813845, -0.123498643813845, 0.123498643813845 ] # b* - [ 0.123498643813845, 0.123498643813845, -0.123498643813845 ] # c*unit_cell: lattice: - [ 8.097254910000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.097254910000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.097254910000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.733858759276572, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.766141240723428, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.266141240723428, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.233858759276572, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.766141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.733858759276572, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.266141240723428, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.266141240723428, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.733858759276572, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.266141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.233858759276572, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.766141240723428, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.766141240723428, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.233858759276572, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.233858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.233858759276572, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.266141240723428, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 25 coordinates: [ 0.766141240723428, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.733858759276572, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.733858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.766141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Re # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 37supercell: lattice: - [ 8.097254910000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.097254910000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.097254910000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.733858759276572, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.766141240723428, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.266141240723428, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.233858759276572, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.766141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.733858759276572, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.266141240723428, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.266141240723428, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.733858759276572, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.266141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.233858759276572, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.766141240723428, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.766141240723428, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.233858759276572, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.233858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.233858759276572, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.266141240723428, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 25 coordinates: [ 0.766141240723428, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.733858759276572, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.733858759276572 ] mass: 15.999400 reduced_to: 9 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.766141240723428 ] mass: 15.999400 reduced_to: 10 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Re # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 37nac: born_effective_charge: - # 1 (Li) - [ 1.622937867999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.622937867999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.622937867999992 ] - # 2 (O) - [ -3.415062211999985, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.801048052000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.801048052000004 ] - # 3 (O) - [ -1.801048052000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.415062211999985, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.801048052000004 ] - # 4 (O) - [ -3.415062211999985, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.801048052000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.801048052000004 ] - # 5 (O) - [ -1.801048052000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.415062211999985, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.801048052000004 ] - # 6 (O) - [ -1.801048052000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.801048052000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.415062211999986 ] - # 7 (O) - [ -1.801048052000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.801048052000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.415062211999986 ] - # 8 (Ba) - [ 2.886760678000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.886760678000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.886760678000001 ] - # 9 (Ba) - [ 2.886760678000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.886760678000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.886760678000001 ] - # 10 (Re) - [ 6.637857407999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.637857407999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.637857407999997 ] dielectric_constant: - [ 4.828251349999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.828251349999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.828251349999996 ] unit_conversion_factor: 14.399652dataset: displacements: - 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