# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/dcc9baa3-353a-4ed1-be57-15c602b16d71/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 Cs2LiLuCl6 / Fm-3m (225) / materials id 570379](https://mdr.nims.go.jp/datasets/458b8eb2-1bbf-4d0b-ab4b-456151c29c6a) ## 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, 5.136398870000000, 5.136398870000000 ] # a - [ 5.136398870000000, 0.000000000000000, 5.136398870000000 ] # b - [ 5.136398870000000, 5.136398870000000, 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: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Cl # 5 coordinates: [ 0.751320535010225, 0.751320535010225, 0.248679464989775 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.751320535010225, 0.248679464989775, 0.751320535010225 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.751320535010225, 0.248679464989775, 0.248679464989775 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.248679464989775, 0.751320535010225, 0.248679464989775 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.248679464989775, 0.751320535010225, 0.751320535010225 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.248679464989775, 0.248679464989775, 0.751320535010225 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.097344464994791, 0.097344464994791, 0.097344464994791 ] # a* - [ 0.097344464994791, -0.097344464994791, 0.097344464994791 ] # b* - [ 0.097344464994791, 0.097344464994791, -0.097344464994791 ] # c*unit_cell: lattice: - [ 10.272797740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.272797740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.272797740000000 ] # 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: Li # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Lu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.251320535010225, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.248679464989775, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.748679464989775, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.751320535010225, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748679464989775 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.751320535010225, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.248679464989775, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.248679464989775, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.751320535010225, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248679464989775 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.251320535010225, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.748679464989775, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.748679464989775, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.251320535010225, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248679464989775 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.751320535010225, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.748679464989775, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.248679464989775, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.251320535010225, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748679464989775 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 10.272797740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.272797740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.272797740000000 ] # 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: Li # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Lu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.251320535010225, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.248679464989775, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.748679464989775, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.751320535010225, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748679464989775 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.751320535010225, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.248679464989775, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.248679464989775, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.751320535010225, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248679464989775 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.251320535010225, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.748679464989775, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.748679464989775, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.251320535010225, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248679464989775 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751320535010225 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.751320535010225, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.748679464989775, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.248679464989775, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.251320535010225, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748679464989775 ] mass: 35.453000 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.348103882000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.348103882000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.348103882000000 ] - # 2 (Cs) - [ 1.348103882000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.348103882000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.348103882000000 ] - # 3 (Li) - [ 1.405933051999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.405933051999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.405933051999998 ] - # 4 (Lu) - [ 3.435981131999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.435981131999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.435981131999998 ] - # 5 (Cl) - [ -0.894136947999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.894136947999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.980787078000005 ] - # 6 (Cl) - [ -0.894136947999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.980787078000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.894136947999996 ] - # 7 (Cl) - [ -1.980787078000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.894136947999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.894136947999996 ] - # 8 (Cl) - [ -0.894136947999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.980787078000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.894136947999996 ] - # 9 (Cl) - [ -1.980787078000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.894136947999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.894136947999996 ] - # 10 (Cl) - [ -0.894136947999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.894136947999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.980787078000005 ] dielectric_constant: - [ 3.072149730000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.072149730000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.072149730000004 ] unit_conversion_factor: 14.399652dataset: displacements: - 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