# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d122d7d7-d5e4-48e1-8ebf-a78e84e411d1/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 Cs2PtI6 / Fm-3m (225) / materials id 23060](https://mdr.nims.go.jp/datasets/cbeae4a6-5601-4a5e-92ea-37cb29b79d03) ## Fulltext phono3py: version: "3.21.0" 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, 5.635819774999999, 5.635819774999999 ] # a - [ 5.635819774999999, 0.000000000000000, 5.635819774999999 ] # b - [ 5.635819774999999, 5.635819774999999, 0.000000000000000 ] # c points: - symbol: I # 1 coordinates: [ 0.762695467130259, 0.237304532869741, 0.237304532869741 ] mass: 126.904470 - symbol: I # 2 coordinates: [ 0.237304532869741, 0.762695467130259, 0.237304532869741 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.762695467130259, 0.762695467130259, 0.237304532869741 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.237304532869741, 0.762695467130259, 0.762695467130259 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.237304532869741, 0.237304532869741, 0.762695467130259 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.762695467130259, 0.237304532869741, 0.762695467130259 ] mass: 126.904470 - 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 - [ -0.088718237978077, 0.088718237978077, 0.088718237978077 ] # a* - [ 0.088718237978077, -0.088718237978077, 0.088718237978077 ] # b* - [ 0.088718237978077, 0.088718237978077, -0.088718237978077 ] # c*unit_cell: lattice: - [ 11.271639549999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.271639549999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.271639549999998 ] # c points: - symbol: I # 1 coordinates: [ 0.237304532869741, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.500000000000000, 0.737304532869741, 0.000000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.762695467130259, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.737304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.262695467130259, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.237304532869741, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 8 coordinates: [ 0.500000000000000, 0.237304532869741, 0.500000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.262695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.762695467130259, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.762695467130259, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 13 coordinates: [ 0.737304532869741, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.737304532869741, 0.500000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.262695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 16 coordinates: [ 0.262695467130259, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.262695467130259, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 19 coordinates: [ 0.737304532869741, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.237304532869741, 0.000000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 22 coordinates: [ 0.262695467130259, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.737304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.762695467130259, 0.000000000000000 ] mass: 126.904470 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: - [ 11.271639549999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.271639549999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.271639549999998 ] # c points: - symbol: I # 1 coordinates: [ 0.237304532869741, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.500000000000000, 0.737304532869741, 0.000000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.762695467130259, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.737304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.262695467130259, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.237304532869741, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 8 coordinates: [ 0.500000000000000, 0.237304532869741, 0.500000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.262695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.762695467130259, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.762695467130259, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 13 coordinates: [ 0.737304532869741, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.737304532869741, 0.500000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.262695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 16 coordinates: [ 0.262695467130259, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.262695467130259, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 19 coordinates: [ 0.737304532869741, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.237304532869741, 0.000000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762695467130259 ] mass: 126.904470 reduced_to: 3 - symbol: I # 22 coordinates: [ 0.262695467130259, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.737304532869741 ] mass: 126.904470 reduced_to: 5 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.762695467130259, 0.000000000000000 ] mass: 126.904470 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 (I) - [ -1.602058727777783, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.067067302222223, 0.000000000000000 ] - 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atom: 16 pair_distance: 6.36632049 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 541, 542 ] - atom: 25 pair_distance: 4.88076310 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 543, 544, 545, 546 ] - atom: 29 pair_distance: 4.88076310 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 547, 548, 549, 550 ] - atom: 33 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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