# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f0d945e4-cc1c-4d30-bd4d-fec5b61e87a6/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 Rb2PtCl6 / Fm-3m (225) / materials id 23350](https://mdr.nims.go.jp/datasets/87958e64-da91-4a82-b211-066d29539684) ## 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, 4.957089450000000, 4.957089450000000 ] # a - [ 4.957089450000000, 0.000000000000000, 4.957089450000000 ] # b - [ 4.957089450000000, 4.957089450000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.766060794092488, 0.233939205907512, 0.766060794092488 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.766060794092488, 0.766060794092488, 0.233939205907512 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.233939205907512, 0.233939205907512, 0.766060794092488 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.233939205907512, 0.766060794092488, 0.233939205907512 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.766060794092488, 0.233939205907512, 0.233939205907512 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.233939205907512, 0.766060794092488, 0.766060794092488 ] mass: 35.453000 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.100865640017854, 0.100865640017854, 0.100865640017854 ] # a* - [ 0.100865640017854, -0.100865640017854, 0.100865640017854 ] # b* - [ 0.100865640017854, 0.100865640017854, -0.100865640017854 ] # c*unit_cell: lattice: - [ 9.914178900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.914178900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.914178900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.266060794092488, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.733939205907512, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.233939205907512, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.766060794092488, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.766060794092488, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.233939205907512, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.233939205907512, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.766060794092488, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.266060794092488, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.733939205907512, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.733939205907512, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.266060794092488, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.766060794092488, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.233939205907512, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.733939205907512, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.266060794092488, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Rb # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33supercell: lattice: - [ 9.914178900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.914178900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.914178900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.266060794092488, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.733939205907512, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.233939205907512, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.766060794092488, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.766060794092488, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.233939205907512, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.233939205907512, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.766060794092488, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.266060794092488, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.733939205907512, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.733939205907512, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.266060794092488, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.766060794092488, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766060794092488 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733939205907512 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.233939205907512, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.733939205907512, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.266060794092488, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Rb # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33nac: born_effective_charge: - # 1 (Cl) - [ -0.302678299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.277331290000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.302678299999999 ] - # 2 (Cl) - [ -0.302678299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.302678299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277331290000005 ] - # 3 (Cl) - [ -0.302678299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.302678299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.277331290000005 ] - # 4 (Cl) - [ -0.302678299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.277331290000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.302678299999999 ] - # 5 (Cl) - [ -1.277331290000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.302678299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.302678299999999 ] - # 6 (Cl) - [ -1.277331290000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.302678299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.302678299999999 ] - # 7 (Rb) - [ 1.265672770000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265672770000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265672770000002 ] - # 8 (Rb) - [ 1.265672770000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265672770000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265672770000002 ] - # 9 (Pt) - [ 1.234030240000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.234030240000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.234030240000003 ] dielectric_constant: - [ 3.327783890000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.327783890000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.327783890000003 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0086939490009071, -0.0033470940034823, 0.0036348607265587 ] - [ 0.0043619197409104, -0.0056852265701080, 0.0069750881729476 ] - 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