# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8b62668f-7cf2-47df-9622-aed93226a33f/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 BaNaBO3 / C2/m (12) / materials id 6660](https://mdr.nims.go.jp/datasets/8f1743e7-e4b5-4fbb-b932-b77be68b9dfc) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, -0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.784644175666551, -2.780444929999999, 0.000000000000000 ] # a - 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symbol: O # 58 coordinates: [ 0.797468867039871, 0.750000000000000, 0.338394062786831 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.797468867039871, 0.250000000000000, 0.838394062786831 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.797468867039871, 0.750000000000000, 0.838394062786831 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.202531132960129, 0.250000000000000, 0.161605937213168 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.202531132960129, 0.750000000000000, 0.161605937213168 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.202531132960129, 0.250000000000000, 0.661605937213169 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.202531132960129, 0.750000000000000, 0.661605937213169 ] mass: 15.999400 reduced_to: 37 - symbol: Na # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Ba # 81 coordinates: [ 0.166564485296530, 0.000000000000000, 0.120763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.166564485296530, 0.500000000000000, 0.120763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.166564485296530, 0.000000000000000, 0.620763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.166564485296530, 0.500000000000000, 0.620763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.833435514703470, 0.000000000000000, 0.379236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.833435514703470, 0.500000000000000, 0.379236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.833435514703470, 0.000000000000000, 0.879236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.833435514703470, 0.500000000000000, 0.879236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.666564485296530, 0.250000000000000, 0.120763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 90 coordinates: [ 0.666564485296530, 0.750000000000000, 0.120763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 91 coordinates: [ 0.666564485296530, 0.250000000000000, 0.620763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 92 coordinates: [ 0.666564485296530, 0.750000000000000, 0.620763352449847 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 93 coordinates: [ 0.333435514703470, 0.250000000000000, 0.379236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 94 coordinates: [ 0.333435514703470, 0.750000000000000, 0.379236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 95 coordinates: [ 0.333435514703470, 0.250000000000000, 0.879236647550153 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 96 coordinates: [ 0.333435514703470, 0.750000000000000, 0.879236647550153 ] mass: 137.327000 reduced_to: 85nac: born_effective_charge: - # 1 (B) - [ 2.008265610000000, 0.000000000000000, -0.689685508333333 ] - [ 0.000000000000000, 2.178908759166667, 0.000000000000000 ] - [ -0.915814342500000, 0.000000000000000, 0.541863761666667 ] - # 2 (B) - [ 2.008265610000000, 0.000000000000000, -0.689685508333333 ] - [ 0.000000000000000, 2.178908759166667, 0.000000000000000 ] - [ -0.915814342500000, 0.000000000000000, 0.541863761666667 ] - # 3 (O) - [ -1.925470530000000, 0.102985010000000, 0.132708361666667 ] - [ 0.077365890000000, -2.117198400833333, -0.111512270000000 ] - [ 0.187496107500000, -0.097208260000000, -1.304050058333333 ] - # 4 (O) - 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[ 1.243047750000000, 0.000000000000000, 0.036293091666667 ] - [ 0.000000000000000, 1.148064369166667, 0.000000000000000 ] - [ 0.010582087500000, 0.000000000000000, 1.099235541666667 ] - # 10 (Na) - [ 1.180853430000000, 0.000000000000000, 0.024161511666667 ] - [ 0.000000000000000, 1.235453839166667, 0.000000000000000 ] - [ 0.016006137500000, 0.000000000000000, 1.041597221666667 ] - # 11 (Ba) - [ 2.669358340000000, 0.000000000000000, 0.066014501666667 ] - [ 0.000000000000000, 2.641473659166666, 0.000000000000000 ] - [ 0.129894217500000, 0.000000000000000, 2.557356821666666 ] - # 12 (Ba) - [ 2.669358340000000, 0.000000000000000, 0.066014501666667 ] - [ 0.000000000000000, 2.641473659166666, 0.000000000000000 ] - [ 0.129894217500000, 0.000000000000000, 2.557356821666666 ] dielectric_constant: - [ 3.200735920000000, 0.000000000000000, -0.071518530000000 ] - [ 0.000000000000000, 3.244721780000000, 0.000000000000000 ] - [ -0.071519430000000, 0.000000000000000, 3.071572860000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 4 pair_distance: 8.29501398 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 4.07979242 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 6 pair_distance: 6.89697051 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 7 pair_distance: 4.78116912 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 8 pair_distance: 7.33369444 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 9 pair_distance: 5.53386790 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 18 pair_distance: 5.85356424 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 19 pair_distance: 3.63421069 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 20 pair_distance: 5.14928907 displacements: - 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atom: 35 pair_distance: 5.62558067 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 36 pair_distance: 7.91016144 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 37 pair_distance: 4.78804417 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 38 pair_distance: 7.33817845 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 39 pair_distance: 5.71574054 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 40 pair_distance: 7.97453359 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 41 pair_distance: 5.83950247 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 173, 174, 175, 176, 177, 178 ] - atom: 42 pair_distance: 4.06004724 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 179, 180, 181, 182, 183, 184 ] - atom: 43 pair_distance: 5.99972843 displacements: - 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atom: 66 pair_distance: 6.71175617 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 249, 250, 251, 252 ] - atom: 67 pair_distance: 5.15048567 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 253, 254, 255, 256 ] - atom: 68 pair_distance: 7.57964371 displacements: - [ 0.0065221782470597, 0.0075803160167358, 0.0000000000000000 ] - [ -0.0065221782470597, -0.0075803160167358, 0.0000000000000000 ] - [ -0.0016377234217937, 0.0000000000000000, 0.0098649816012859 ] - [ 0.0016377234217937, 0.0000000000000000, -0.0098649816012859 ] displacement_ids: [ 257, 258, 259, 260 ] - 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