# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/4c0d0c1f-a15e-464d-a91a-77ae5f8682ab/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 Ba2H6Os / Fm-3m (225) / materials id 697044](https://mdr.nims.go.jp/datasets/bea7ee8c-fc6e-490f-b1ea-eebef9aa5b16) ## 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, 3.977433720000000, 3.977433720000000 ] # a - [ 3.977433720000000, 0.000000000000000, 3.977433720000000 ] # b - [ 3.977433720000000, 3.977433720000000, 0.000000000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: H # 3 coordinates: [ 0.217753399727036, 0.782246600272964, 0.782246600272964 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.782246600272963, 0.217753399727037, 0.782246600272963 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.217753399727036, 0.217753399727036, 0.782246600272964 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.782246600272964, 0.217753399727036, 0.217753399727036 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.217753399727036, 0.782246600272964, 0.217753399727036 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.782246600272964, 0.782246600272964, 0.217753399727036 ] mass: 1.007940 - symbol: Os # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ -0.125709197235850, 0.125709197235850, 0.125709197235850 ] # a* - [ 0.125709197235850, -0.125709197235850, 0.125709197235850 ] # b* - [ 0.125709197235850, 0.125709197235850, -0.125709197235850 ] # c*unit_cell: lattice: - [ 7.954867440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.954867440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.954867440000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.782246600272964, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.282246600272963, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717753399727036 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.217753399727036, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.717753399727036, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782246600272964 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.782246600272964, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.782246600272963, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217753399727037 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.217753399727036, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.217753399727037, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282246600272963 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.282246600272963, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.282246600272963, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217753399727037 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.717753399727036, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.717753399727036, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282246600272963 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.282246600272963, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.782246600272963, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717753399727036 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.717753399727036, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.217753399727037, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782246600272964 ] mass: 1.007940 reduced_to: 14 - symbol: Os # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 33supercell: lattice: - [ 7.954867440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.954867440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.954867440000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.782246600272964, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.282246600272963, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717753399727036 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.217753399727036, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.717753399727036, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782246600272964 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.782246600272964, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.782246600272963, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217753399727037 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.217753399727036, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.217753399727037, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282246600272963 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.282246600272963, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.282246600272963, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217753399727037 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.717753399727036, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.717753399727036, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282246600272963 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.282246600272963, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.782246600272963, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717753399727036 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.717753399727036, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.217753399727037, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782246600272964 ] mass: 1.007940 reduced_to: 14 - symbol: Os # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 33nac: born_effective_charge: - # 1 (Ba) - [ 2.447732363333327, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.447732363333327, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.447732363333327 ] - # 2 (Ba) - [ 2.447732363333327, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.447732363333327, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.447732363333327 ] - # 3 (H) - [ -0.922090186666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.012496556666663, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.012496556666663 ] - # 4 (H) - [ -0.012496556666663, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.922090186666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.012496556666663 ] - # 5 (H) - [ -0.012496556666663, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.012496556666663, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.922090186666666 ] - # 6 (H) - [ -0.922090186666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.012496556666663, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.012496556666663 ] - # 7 (H) - [ -0.012496556666663, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.922090186666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.012496556666663 ] - # 8 (H) - [ -0.012496556666663, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.012496556666663, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.922090186666666 ] - # 9 (Os) - [ -3.001298126666669, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.001298126666669, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.001298126666669 ] dielectric_constant: - [ 4.654947099999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.654947099999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.654947099999995 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0072799599809176, -0.0053517493499321, -0.0042849692614695 ] - [ 0.0086655113802263, -0.0043120856732888, -0.0025129324832527 ] - 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