# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a8ef5154-774b-4b1b-85bc-8997dd6cffb4/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 Cs2NaAsCl6 / Fm-3m (225) / materials id 989608](https://mdr.nims.go.jp/datasets/bfdf2121-3ed9-4d9e-a6d5-29f16bbecbde) ## 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, 5.221371240000000, 5.221371240000000 ] # a - [ 5.221371240000000, 0.000000000000000, 5.221371240000000 ] # b - [ 5.221371240000000, 5.221371240000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 - symbol: Cl # 5 coordinates: [ 0.237818778552220, 0.762181221447780, 0.762181221447780 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.237818778552220, 0.237818778552220, 0.762181221447780 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.762181221447780, 0.762181221447780, 0.237818778552220 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.237818778552220, 0.762181221447780, 0.237818778552220 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.762181221447780, 0.237818778552220, 0.762181221447780 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.762181221447780, 0.237818778552220, 0.237818778552220 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.095760285376682, 0.095760285376682, 0.095760285376682 ] # a* - [ 0.095760285376682, -0.095760285376682, 0.095760285376682 ] # b* - [ 0.095760285376682, 0.095760285376682, -0.095760285376682 ] # c*unit_cell: lattice: - [ 10.442742480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.442742480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442742480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.762181221447780, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.737818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.737818778552220, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.262181221447780, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.237818778552220, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.762181221447780, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.262181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.237818778552220, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.762181221447780, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.237818778552220, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.262181221447780, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.262181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.737818778552220, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.262181221447780, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.737818778552220, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.262181221447780, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.737818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.237818778552220, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.762181221447780, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.737818778552220, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 10.442742480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.442742480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442742480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.762181221447780, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.737818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.737818778552220, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.262181221447780, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.237818778552220, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.762181221447780, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.262181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.237818778552220, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.762181221447780, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.237818778552220, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.262181221447780, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.262181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.737818778552220, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.262181221447780, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.737818778552220, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.262181221447780, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.737818778552220 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762181221447780 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.237818778552220, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.762181221447780, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.737818778552220, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.334230380000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.334230380000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.334230380000004 ] - # 2 (Cs) - [ 1.334230380000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.334230380000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.334230380000004 ] - # 3 (Na) - [ 1.543784469999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.543784469999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.543784469999997 ] - # 4 (As) - [ 3.914968649999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.914968649999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.914968649999994 ] - # 5 (Cl) - [ -2.611870140000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725868399999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.725868399999998 ] - # 6 (Cl) - [ -0.725868399999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725868399999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.611870140000004 ] - # 7 (Cl) - [ -0.725868399999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725868399999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.611870140000004 ] - # 8 (Cl) - [ -0.725868399999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.611870140000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.725868399999998 ] - # 9 (Cl) - [ -0.725868399999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.611870140000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.725868399999998 ] - # 10 (Cl) - [ -2.611870140000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725868399999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.725868399999998 ] dielectric_constant: - [ 3.389967200000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.389967200000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.389967200000001 ] unit_conversion_factor: 14.399652dataset: displacements: - 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