# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/60b53a6d-6942-4a80-a6eb-0ac64679fd62/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 NaTl2RhF6 / Fm-3m (225) / materials id 14037](https://mdr.nims.go.jp/datasets/f21e6a26-d6d7-416f-a57b-b93e5e223081) ## 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, 4.230822525000000, 4.230822525000000 ] # a - [ 4.230822525000000, 0.000000000000000, 4.230822525000000 ] # b - [ 4.230822525000000, 4.230822525000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.766037041284695, 0.766037041284695, 0.233962958715305 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.233962958715305, 0.766037041284695, 0.766037041284695 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.766037041284694, 0.233962958715306, 0.233962958715306 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.766037041284695, 0.233962958715305, 0.766037041284695 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.233962958715305, 0.233962958715305, 0.766037041284695 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.233962958715305, 0.766037041284695, 0.233962958715305 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Rh # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.118180329485695, 0.118180329485695, 0.118180329485695 ] # a* - [ 0.118180329485695, -0.118180329485695, 0.118180329485695 ] # b* - [ 0.118180329485695, 0.118180329485695, -0.118180329485695 ] # c*unit_cell: lattice: - [ 8.461645050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.461645050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.461645050000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.766037041284695, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.233962958715306, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.266037041284695, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733962958715305 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.733962958715305, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.766037041284695, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.233962958715306, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.766037041284695, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233962958715306 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.233962958715306, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.266037041284695, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.733962958715305, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.266037041284695, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233962958715306 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.733962958715305, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.266037041284695, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.733962958715305, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.766037041284695, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733962958715305 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.233962958715306, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Rh # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Tl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 34 - symbol: Tl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 34 - symbol: Tl # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 34 - symbol: Tl # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 34supercell: lattice: - [ 8.461645050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.461645050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.461645050000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.766037041284695, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.233962958715306, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.266037041284695, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733962958715305 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.733962958715305, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.766037041284695, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.233962958715306, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.766037041284695, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233962958715306 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.233962958715306, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.266037041284695, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.733962958715305, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.266037041284695, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233962958715306 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.733962958715305, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766037041284695 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.266037041284695, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.733962958715305, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.766037041284695, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733962958715305 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.233962958715306, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Rh # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Tl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 34 - symbol: Tl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 34 - symbol: Tl # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 34 - symbol: Tl # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 34nac: born_effective_charge: - # 1 (F) - [ -1.062494600000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.062494600000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.522947710000001 ] - # 2 (F) - [ -1.522947710000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.062494600000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.062494600000001 ] - # 3 (F) - [ -1.522947710000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.062494600000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.062494600000001 ] - # 4 (F) - [ -1.062494600000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.522947710000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.062494600000001 ] - # 5 (F) - [ -1.062494600000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.062494600000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.522947710000001 ] - # 6 (F) - [ -1.062494600000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.522947710000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.062494600000001 ] - # 7 (Na) - [ 1.342217669999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.342217669999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.342217669999998 ] - # 8 (Rh) - [ 2.357728290000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.357728290000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.357728290000008 ] - # 9 (Tl) - [ 1.797963929999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.797963929999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.797963929999998 ] - # 10 (Tl) - [ 1.797963929999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.797963929999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.797963929999998 ] dielectric_constant: - [ 3.330797009999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.330797009999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.330797009999998 ] unit_conversion_factor: 14.399652dataset: displacements: - 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