# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/d583a62a-ae2f-4cbe-abc1-21a046e055ce/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 Tl2SiF6 / Fm-3m (225) / materials id 5033](https://mdr.nims.go.jp/datasets/9ce6c420-74ca-42c0-a2b4-6031f76f9698) ## 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, 4.199066145000001, 4.199066145000001 ] # a - [ 4.199066145000001, 0.000000000000000, 4.199066145000001 ] # b - [ 4.199066145000001, 4.199066145000001, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.796127723062583, 0.796127723062583, 0.203872276937417 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.203872276937417, 0.796127723062583, 0.203872276937417 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.796127723062583, 0.203872276937417, 0.796127723062583 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.203872276937417, 0.203872276937417, 0.796127723062583 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.796127723062583, 0.203872276937417, 0.203872276937417 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.203872276937417, 0.796127723062583, 0.796127723062583 ] mass: 18.998403 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.119074094747321, 0.119074094747321, 0.119074094747321 ] # a* - [ 0.119074094747321, -0.119074094747321, 0.119074094747321 ] # b* - [ 0.119074094747321, 0.119074094747321, -0.119074094747321 ] # c*unit_cell: lattice: - [ 8.398132290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.398132290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.398132290000001 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.703872276937417, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.296127723062583, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.703872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.203872276937417, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.796127723062583, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.296127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.203872276937417, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.796127723062583, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.203872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.203872276937417, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.796127723062583, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.296127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.703872276937417, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.296127723062583, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.703872276937417, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.296127723062583, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.796127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.203872276937417, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.796127723062583, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.703872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.703872276937417, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.296127723062583, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30supercell: lattice: - [ 8.398132290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.398132290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.398132290000001 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.703872276937417, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.296127723062583, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.703872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.203872276937417, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.796127723062583, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.296127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.203872276937417, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.796127723062583, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.203872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.203872276937417, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.796127723062583, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.296127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.703872276937417, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.296127723062583, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.703872276937417, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.296127723062583, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.796127723062583 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.203872276937417, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.796127723062583, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.703872276937417 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.703872276937417, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.296127723062583, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30nac: born_effective_charge: - # 1 (F) - [ -1.107062770000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.107062770000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.136846069999999 ] - # 2 (F) - [ -1.107062770000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.136846069999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107062770000001 ] - # 3 (F) - [ -1.107062770000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.136846069999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107062770000001 ] - # 4 (F) - [ -1.107062770000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.107062770000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.136846069999999 ] - # 5 (F) - [ -1.136846069999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.107062770000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107062770000001 ] - # 6 (F) - [ -1.136846069999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.107062770000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107062770000001 ] - # 7 (Si) - [ 3.239674880000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.239674880000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.239674880000004 ] - # 8 (Tl) - [ 1.731134169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.731134169999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.731134169999999 ] - # 9 (Tl) - [ 1.731134169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.731134169999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.731134169999999 ] dielectric_constant: - [ 2.679636700000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.679636700000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.679636700000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0019187294697897, -0.0082056809271729, -0.0053837977063771 ] - [ -0.0005681847036352, -0.0099103183513867, -0.0012094446315244 ] - [ 0.0051895722360673, 0.0002509395801663, 0.0085443179560305 ] - 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