# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0e3d36da-d588-4904-8a33-8417a49882f6/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 Cs2HfI6 / Fm-3m (225) / materials id 29398](https://mdr.nims.go.jp/datasets/a706787c-f231-4610-8a34-3f03351435fb) ## 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, 5.753787530000000, 5.753787530000000 ] # a - [ 5.753787530000000, 0.000000000000000, 5.753787530000000 ] # b - [ 5.753787530000000, 5.753787530000000, 0.000000000000000 ] # c points: - symbol: I # 1 coordinates: [ 0.754465368298441, 0.245534631701559, 0.754465368298441 ] mass: 126.904470 - symbol: I # 2 coordinates: [ 0.754465368298441, 0.754465368298441, 0.245534631701559 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.245534631701559, 0.245534631701559, 0.754465368298441 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.245534631701559, 0.754465368298441, 0.245534631701559 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.754465368298441, 0.245534631701559, 0.245534631701559 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.245534631701559, 0.754465368298441, 0.754465368298441 ] 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: Hf # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ -0.086899281107101, 0.086899281107101, 0.086899281107101 ] # a* - [ 0.086899281107101, -0.086899281107101, 0.086899281107101 ] # b* - [ 0.086899281107101, 0.086899281107101, -0.086899281107101 ] # c*unit_cell: lattice: - [ 11.507575060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.507575060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.507575060000001 ] # c points: - symbol: I # 1 coordinates: [ 0.500000000000000, 0.254465368298441, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.745534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.745534631701559, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.245534631701559, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.754465368298441, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.500000000000000, 0.754465368298441, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.245534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.245534631701559, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 11 coordinates: [ 0.245534631701559, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 12 coordinates: [ 0.754465368298441, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.254465368298441, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.254465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.745534631701559, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 17 coordinates: [ 0.745534631701559, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 18 coordinates: [ 0.254465368298441, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.754465368298441, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.754465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.745534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.245534631701559, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 23 coordinates: [ 0.745534631701559, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 24 coordinates: [ 0.254465368298441, 0.500000000000000, 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: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33supercell: lattice: - [ 11.507575060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.507575060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.507575060000001 ] # c points: - symbol: I # 1 coordinates: [ 0.500000000000000, 0.254465368298441, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.745534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.745534631701559, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.245534631701559, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.754465368298441, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.500000000000000, 0.754465368298441, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.245534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.245534631701559, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 11 coordinates: [ 0.245534631701559, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 12 coordinates: [ 0.754465368298441, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.254465368298441, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.254465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.745534631701559, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 17 coordinates: [ 0.745534631701559, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 18 coordinates: [ 0.254465368298441, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.754465368298441, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.754465368298441 ] mass: 126.904470 reduced_to: 2 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.745534631701559 ] mass: 126.904470 reduced_to: 3 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.245534631701559, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 23 coordinates: [ 0.745534631701559, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 24 coordinates: [ 0.254465368298441, 0.500000000000000, 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: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33nac: born_effective_charge: - # 1 (I) - [ -0.833275123333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.157471513333329, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833275123333332 ] - # 2 (I) - [ -0.833275123333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.833275123333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157471513333329 ] - # 3 (I) - [ -0.833275123333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.833275123333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157471513333329 ] - # 4 (I) - [ -0.833275123333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.157471513333329, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833275123333332 ] - # 5 (I) - [ -2.157471513333329, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.833275123333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833275123333332 ] - # 6 (I) - [ -2.157471513333329, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.833275123333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833275123333332 ] - # 7 (Cs) - [ 1.395027046666671, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.395027046666671, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.395027046666671 ] - # 8 (Cs) - [ 1.395027046666671, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.395027046666671, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.395027046666671 ] - # 9 (Hf) - [ 4.857989426666649, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.857989426666649, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.857989426666649 ] dielectric_constant: - [ 4.528626309999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.528626309999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.528626309999995 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0038247177960692, -0.0003878014287083, 0.0092315298749624 ] - [ 0.0078496091988175, -0.0061764303487646, -0.0004851222244947 ] - [ -0.0073396341279292, -0.0041710973078520, 0.0053601975818590 ] - 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