# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/df390188-4236-4fea-85fc-c3ab82bd99b1/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 Cs2PtCl6 / Fm-3m (225) / materials id 23406](https://mdr.nims.go.jp/datasets/b9798dbe-6ce9-4136-8764-b788f3a7f878) ## 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, 5.095789395000000, 5.095789395000000 ] # a - [ 5.095789395000000, 0.000000000000000, 5.095789395000000 ] # b - [ 5.095789395000000, 5.095789395000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.772148209584237, 0.227851790415763, 0.772148209584237 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.772148209584237, 0.772148209584237, 0.227851790415763 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.227851790415763, 0.227851790415763, 0.772148209584237 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.227851790415763, 0.772148209584237, 0.227851790415763 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.772148209584237, 0.227851790415763, 0.227851790415763 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.227851790415763, 0.772148209584237, 0.772148209584237 ] mass: 35.453000 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.098120224609479, 0.098120224609479, 0.098120224609479 ] # a* - [ 0.098120224609479, -0.098120224609479, 0.098120224609479 ] # b* - [ 0.098120224609479, 0.098120224609479, -0.098120224609479 ] # c*unit_cell: lattice: - [ 10.191578789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.191578789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.191578789999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.272148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.727851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.227851790415763, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.772148209584237, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.772148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.227851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.227851790415763, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.772148209584237, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.272148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.727851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.727851790415763, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.272148209584237, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.772148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.227851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.727851790415763, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.272148209584237, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 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: - [ 10.191578789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.191578789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.191578789999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.272148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.727851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.227851790415763, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.772148209584237, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.772148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.227851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.227851790415763, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.772148209584237, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.272148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.727851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.727851790415763, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.272148209584237, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.772148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.227851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.727851790415763, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.272148209584237, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 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) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.248367111111113, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 2 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.248367111111113 ] - # 3 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.248367111111113 ] - # 4 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.248367111111113, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 5 (Cl) - [ -1.248367111111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 6 (Cl) - [ -1.248367111111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 7 (Cs) - [ 1.331103028888892, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331103028888892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331103028888892 ] - # 8 (Cs) - [ 1.331103028888892, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331103028888892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331103028888892 ] - # 9 (Pt) - [ 1.267172728888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267172728888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267172728888888 ] dielectric_constant: - [ 3.248127629999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.248127629999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.248127629999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0099787423827952, 0.0000815012348046, -0.0006465740534011 ] - [ 0.0068105791008691, 0.0022628830867513, -0.0069638618916877 ] - 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[ -0.0067668079494539, -0.0071598788520189, 0.0017165211911361 ] - [ 0.0076898864685750, 0.0011997070139569, 0.0062790404665912 ] - [ 0.0053992383456187, 0.0056409376158036, 0.0062472432401670 ] - [ 0.0062716120593820, 0.0077612695831445, 0.0006554209596662 ] - [ 0.0001390460086587, 0.0031153966658371, -0.0095013141102674 ] - [ -0.0000953615681487, 0.0032228356123561, 0.0094659514464765 ] - [ 0.0088484915846704, 0.0038404134756017, -0.0026373132184922 ] - [ -0.0015420013384264, 0.0089841326524014, -0.0041118842829470 ] - # 3 - [ -0.0041680538528680, -0.0012166491542930, 0.0090081680665355 ] - [ 0.0061554292136863, 0.0075641259571680, 0.0022123945623225 ] - [ 0.0078068548143291, -0.0008250240204823, -0.0061945422166302 ] - [ -0.0093442554345823, -0.0033936347632204, -0.0010808022331314 ] - [ 0.0090567992206702, 0.0010079621397559, 0.0041180578190800 ] - [ -0.0003997689790192, 0.0053383491756181, 0.0084464319592708 ] - [ 0.0073977731533349, -0.0015980510486457, 0.0065359915252179 ] - [ -0.0084694768306120, -0.0032323255666227, 0.0042213781691628 ] - 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