# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e86fc86b-45b0-4006-adee-b99335b95328/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 Cs2TeCl6 / Fm-3m (225) / materials id 23465](https://mdr.nims.go.jp/datasets/5ffd1d1f-0043-4512-80ee-1281c91e732b) ## 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, 5.218245445000000, 5.218245445000000 ] # a - [ 5.218245445000000, 0.000000000000000, 5.218245445000000 ] # b - [ 5.218245445000000, 5.218245445000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.243846541795229, 0.756153458204771, 0.243846541795229 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.243846541795229, 0.243846541795229, 0.756153458204771 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.756153458204771, 0.756153458204771, 0.243846541795229 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.756153458204771, 0.243846541795229, 0.756153458204771 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.756153458204771, 0.243846541795229, 0.243846541795229 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.243846541795229, 0.756153458204771, 0.756153458204771 ] mass: 35.453000 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.095817646998396, 0.095817646998396, 0.095817646998396 ] # a* - [ 0.095817646998396, -0.095817646998396, 0.095817646998396 ] # b* - [ 0.095817646998396, 0.095817646998396, -0.095817646998396 ] # c*unit_cell: lattice: - [ 10.436490890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.436490890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.436490890000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.743846541795229, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.256153458204771, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.243846541795229, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.756153458204771, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.243846541795229, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.756153458204771, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.243846541795229, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.756153458204771, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.743846541795229, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.256153458204771, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.743846541795229, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.256153458204771, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.243846541795229, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.756153458204771, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.743846541795229, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.256153458204771, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 10.436490890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.436490890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.436490890000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.743846541795229, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.256153458204771, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.243846541795229, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.756153458204771, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.243846541795229, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.756153458204771, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.243846541795229, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.756153458204771, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.743846541795229, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.256153458204771, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.743846541795229, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.256153458204771, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.243846541795229, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743846541795229 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756153458204771 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.756153458204771, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.743846541795229, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.256153458204771, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30nac: born_effective_charge: - # 1 (Cl) - [ -0.596202578888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.234999048888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.596202578888890 ] - # 2 (Cl) - [ -0.596202578888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.596202578888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.234999048888890 ] - # 3 (Cl) - [ -0.596202578888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.596202578888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.234999048888890 ] - # 4 (Cl) - [ -0.596202578888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.234999048888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.596202578888890 ] - # 5 (Cl) - [ -2.234999048888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.596202578888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.596202578888890 ] - # 6 (Cl) - [ -2.234999048888890, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.596202578888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.596202578888890 ] - # 7 (Te) - [ 4.191724751111124, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.191724751111124, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.191724751111124 ] - # 8 (Cs) - [ 1.331541831111107, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331541831111107, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331541831111107 ] - # 9 (Cs) - [ 1.331541831111107, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331541831111107, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331541831111107 ] dielectric_constant: - [ 3.385159240000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.385159240000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.385159240000004 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0090526668097017, -0.0038530840416069, 0.0017896834918052 ] - [ -0.0092300738728283, -0.0019017692052935, -0.0033449977865357 ] - 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