# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6dd40c2a-757a-4c9f-a95f-8d7e4b2bf3ef/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 BaY2PdO5 / P4/mbm (127) / materials id 9656](https://mdr.nims.go.jp/datasets/d0549a14-85c4-4533-994b-034314ef7f75) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ba # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 137nac: born_effective_charge: - # 1 (O) - [ -2.903316568888890, 0.343467220000000, 0.000000000000000 ] - [ -0.343467220000000, -2.903316568888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.257194121111112 ] - # 2 (O) - [ -2.903316568888890, -0.343467220000000, 0.000000000000000 ] - [ 0.343467220000000, -2.903316568888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.257194121111112 ] - # 3 (O) - [ -2.129172638888889, 0.313760930000000, -0.391391330000000 ] - [ 0.313760930000000, -2.129172638888889, 0.391391330000000 ] - [ -0.632891660000000, 0.632891660000000, -2.793368191111111 ] - # 4 (O) - [ -2.129172638888889, 0.313760930000000, 0.391391330000000 ] - [ 0.313760930000000, -2.129172638888889, -0.391391330000000 ] - [ 0.632891660000000, -0.632891660000000, -2.793368191111111 ] - # 5 (O) - [ -2.129172638888889, -0.313760930000000, 0.391391330000000 ] - [ -0.313760930000000, -2.129172638888889, 0.391391330000000 ] - [ 0.632891660000000, 0.632891660000000, -2.793368191111111 ] - # 6 (O) - [ -2.129172638888889, -0.313760930000000, -0.391391330000000 ] - [ -0.313760930000000, -2.129172638888889, -0.391391330000000 ] - [ -0.632891660000000, -0.632891660000000, -2.793368191111111 ] - # 7 (O) - [ -2.129172638888889, 0.313760930000000, -0.391391330000000 ] - [ 0.313760930000000, -2.129172638888889, 0.391391330000000 ] - [ -0.632891660000000, 0.632891660000000, -2.793368191111111 ] - # 8 (O) - [ -2.129172638888889, -0.313760930000000, -0.391391330000000 ] - [ -0.313760930000000, -2.129172638888889, -0.391391330000000 ] - [ -0.632891660000000, -0.632891660000000, -2.793368191111111 ] - # 9 (O) - [ -2.129172638888889, 0.313760930000000, 0.391391330000000 ] - [ 0.313760930000000, -2.129172638888889, -0.391391330000000 ] - [ 0.632891660000000, -0.632891660000000, -2.793368191111111 ] - # 10 (O) - [ -2.129172638888889, -0.313760930000000, 0.391391330000000 ] - [ -0.313760930000000, -2.129172638888889, 0.391391330000000 ] - [ 0.632891660000000, 0.632891660000000, -2.793368191111111 ] - # 11 (Y) - [ 4.148642821111111, -0.488077080000000, 0.000000000000000 ] - [ -0.488077080000000, 4.148642821111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.143757768888888 ] - # 12 (Y) - [ 4.148642821111111, 0.488077080000000, 0.000000000000000 ] - [ 0.488077080000000, 4.148642821111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.143757768888888 ] - # 13 (Y) - [ 4.148642821111111, 0.488077080000000, 0.000000000000000 ] - [ 0.488077080000000, 4.148642821111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.143757768888888 ] - # 14 (Y) - [ 4.148642821111111, -0.488077080000000, 0.000000000000000 ] - [ -0.488077080000000, 4.148642821111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.143757768888888 ] - # 15 (Pd) - [ 0.192138111111111, 0.934364180000000, 0.000000000000000 ] - [ 0.934364180000000, 0.192138111111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.412935458888889 ] - # 16 (Pd) - 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atom: 7 pair_distance: 8.72017313 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 8 pair_distance: 10.86838533 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 9 pair_distance: 4.58695870 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 10 pair_distance: 4.58695870 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 11 pair_distance: 4.58695870 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 12 pair_distance: 4.58695870 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 13 pair_distance: 7.41628137 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 14 pair_distance: 7.41628137 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 15 pair_distance: 7.41628137 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 16 pair_distance: 7.41628137 displacements: - [ 0.0074390027615139, 0.0000000000000000, 0.0066829063972338 ] - [ -0.0074390027615139, 0.0000000000000000, -0.0066829063972338 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 17 pair_distance: 7.09378686 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 18 pair_distance: 4.47835524 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 25 pair_distance: 2.87078942 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 26 pair_distance: 6.20544747 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 27 pair_distance: 4.47835524 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 28 pair_distance: 7.09378686 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 29 pair_distance: 5.08365618 displacements: - 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