# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/81482443-e90e-4d2a-b022-219835dccfbc/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 Ba2H6Ru / Fm-3m (225) / materials id 697038](https://mdr.nims.go.jp/datasets/22b05cb1-6dc8-42c3-b0cd-387faaa9bc5b) ## 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, 3.960127155000000, 3.960127155000000 ] # a - [ 3.960127155000000, 0.000000000000000, 3.960127155000000 ] # b - [ 3.960127155000000, 3.960127155000000, 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: [ 0.217536785233866, 0.782463214766134, 0.782463214766134 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.782463214766134, 0.217536785233866, 0.782463214766134 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.217536785233866, 0.217536785233866, 0.782463214766134 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.782463214766134, 0.217536785233866, 0.217536785233866 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.217536785233866, 0.782463214766134, 0.217536785233866 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.782463214766134, 0.782463214766134, 0.217536785233866 ] mass: 1.007940 - symbol: Ru # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ -0.126258572119006, 0.126258572119006, 0.126258572119006 ] # a* - [ 0.126258572119006, -0.126258572119006, 0.126258572119006 ] # b* - [ 0.126258572119006, 0.126258572119006, -0.126258572119006 ] # c*unit_cell: lattice: - [ 7.920254310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.920254310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.920254310000000 ] # 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: [ 0.782463214766134, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.282463214766134, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.217536785233866, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.717536785233866, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.782463214766134, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.782463214766134, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.217536785233866, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.217536785233866, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.282463214766134, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.282463214766134, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.717536785233866, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.717536785233866, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.282463214766134, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.782463214766134, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.717536785233866, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.217536785233866, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: Ru # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33supercell: lattice: - [ 7.920254310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.920254310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.920254310000000 ] # 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: [ 0.782463214766134, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.282463214766134, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.217536785233866, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.717536785233866, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.782463214766134, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.782463214766134, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.217536785233866, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.217536785233866, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.282463214766134, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.282463214766134, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.717536785233866, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.717536785233866, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.282463214766134, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.782463214766134, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717536785233866 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.717536785233866, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.217536785233866, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782463214766134 ] mass: 1.007940 reduced_to: 14 - symbol: Ru # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33nac: born_effective_charge: - # 1 (Ba) - [ 2.449134710000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.449134710000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.449134710000006 ] - # 2 (Ba) - [ 2.449134710000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.449134710000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.449134710000006 ] - # 3 (H) - [ -0.956156070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.117733270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.117733270000000 ] - # 4 (H) - [ -0.117733270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956156070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.117733270000000 ] - # 5 (H) - [ -0.117733270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.117733270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.956156070000000 ] - # 6 (H) - [ -0.956156070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.117733270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.117733270000000 ] - # 7 (H) - [ -0.117733270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956156070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.117733270000000 ] - # 8 (H) - [ -0.117733270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.117733270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.956156070000000 ] - # 9 (Ru) - [ -2.515024200000013, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.515024200000013, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.515024200000013 ] dielectric_constant: - [ 4.690742250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.690742250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.690742250000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0089510317948674, -0.0037882466304462, 0.0023512161266430 ] - [ 0.0034221198263327, -0.0093804327729497, -0.0005445887314216 ] - 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[ 0.0015837429013842, -0.0098081412931280, -0.0011367157940107 ] - [ 0.0041171355680099, 0.0073486550929219, -0.0053894770655324 ] - # 2 - [ 0.0034390635987150, 0.0019684973737717, 0.0091813865866462 ] - [ 0.0068079454937473, -0.0009685211316668, -0.0072604300817294 ] - [ 0.0030218142605076, 0.0070774291780830, 0.0063858151244937 ] - [ -0.0038684580598622, -0.0039172570829582, -0.0083480614028109 ] - [ -0.0092478268442131, 0.0034367312958730, -0.0016329656026440 ] - [ -0.0089171616379364, 0.0032761675564457, 0.0031226518321785 ] - [ -0.0072577314169271, 0.0068754060045304, 0.0002326519989542 ] - [ -0.0085026594839292, 0.0008714965403024, -0.0051908838824028 ] - [ -0.0031860198353564, 0.0032714950891039, 0.0088964373482133 ] - [ -0.0038112000971046, 0.0027288240950745, 0.0088333613578281 ] - [ 0.0097530657157593, 0.0016590915356692, -0.0014577806489154 ] - [ 0.0049820993840015, -0.0084612144898215, 0.0018938149553655 ] - [ -0.0084349362511701, 0.0050560768903352, -0.0018132669184966 ] - 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