# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b40e3fdb-80cc-4279-9ef2-579db45d5d29/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 BaNd2PdO5 / P4/mbm (127) / materials id 8514](https://mdr.nims.go.jp/datasets/a52bc960-4b03-4bd8-a0fb-c87c98c0097a) ## 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: Nd # 128 coordinates: [ 0.663670480032646, 0.586329519967354, 0.750000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 129 coordinates: [ 0.336329519967354, 0.413670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 130 coordinates: [ 0.836329519967354, 0.413670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 131 coordinates: [ 0.336329519967354, 0.913670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 132 coordinates: [ 0.836329519967354, 0.913670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 133 coordinates: [ 0.336329519967354, 0.413670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 134 coordinates: [ 0.836329519967354, 0.413670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 135 coordinates: [ 0.336329519967354, 0.913670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 136 coordinates: [ 0.836329519967354, 0.913670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 137 coordinates: [ 0.413670480032646, 0.163670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 138 coordinates: [ 0.913670480032646, 0.163670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 139 coordinates: [ 0.413670480032646, 0.663670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 140 coordinates: [ 0.913670480032646, 0.663670480032646, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 141 coordinates: [ 0.413670480032646, 0.163670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 142 coordinates: [ 0.913670480032646, 0.163670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 143 coordinates: [ 0.413670480032646, 0.663670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 144 coordinates: [ 0.913670480032646, 0.663670480032646, 0.750000000000000 ] mass: 144.242000 reduced_to: 137nac: born_effective_charge: - # 1 (O) - [ -3.034626241111112, -0.356179810000000, 0.000000000000000 ] - [ 0.356179810000000, -3.034626241111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.178735707777779 ] - # 2 (O) - [ -3.034626241111112, 0.356179810000000, 0.000000000000000 ] - [ -0.356179810000000, -3.034626241111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.178735707777779 ] - # 3 (O) - [ -2.200001301111111, -0.328280570000000, -0.429135600000000 ] - [ -0.328280570000000, -2.200001301111111, -0.429135600000000 ] - [ -0.624832600000000, -0.624832600000000, -2.809078847777777 ] - # 4 (O) - [ -2.200001301111111, -0.328280570000000, 0.429135600000000 ] - [ -0.328280570000000, -2.200001301111111, 0.429135600000000 ] - [ 0.624832600000000, 0.624832600000000, -2.809078847777777 ] - # 5 (O) - [ -2.200001301111111, 0.328280570000000, -0.429135600000000 ] - [ 0.328280570000000, -2.200001301111111, 0.429135600000000 ] - [ -0.624832600000000, 0.624832600000000, -2.809078847777777 ] - # 6 (O) - [ -2.200001301111111, 0.328280570000000, 0.429135600000000 ] - [ 0.328280570000000, -2.200001301111111, -0.429135600000000 ] - [ 0.624832600000000, -0.624832600000000, -2.809078847777777 ] - # 7 (O) - [ -2.200001301111111, -0.328280570000000, 0.429135600000000 ] - [ -0.328280570000000, -2.200001301111111, 0.429135600000000 ] - [ 0.624832600000000, 0.624832600000000, -2.809078847777777 ] - # 8 (O) - [ -2.200001301111111, 0.328280570000000, -0.429135600000000 ] - [ 0.328280570000000, -2.200001301111111, 0.429135600000000 ] - [ -0.624832600000000, 0.624832600000000, -2.809078847777777 ] - # 9 (O) - [ -2.200001301111111, -0.328280570000000, -0.429135600000000 ] - [ -0.328280570000000, -2.200001301111111, -0.429135600000000 ] - [ -0.624832600000000, -0.624832600000000, -2.809078847777777 ] - # 10 (O) - [ -2.200001301111111, 0.328280570000000, 0.429135600000000 ] - [ 0.328280570000000, -2.200001301111111, -0.429135600000000 ] - [ 0.624832600000000, -0.624832600000000, -2.809078847777777 ] - # 11 (Pd) - [ 0.231361948888889, 1.007012660000000, 0.000000000000000 ] - [ 1.007012660000000, 0.231361948888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266525922222222 ] - # 12 (Pd) - [ 0.231361948888889, -1.007012660000000, 0.000000000000000 ] - [ -1.007012660000000, 0.231361948888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266525922222222 ] - # 13 (Ba) - [ 2.928368938888888, 0.087794300000000, 0.000000000000000 ] - [ -0.087794300000000, 2.928368938888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.751409532222223 ] - # 14 (Ba) - [ 2.928368938888888, -0.087794300000000, 0.000000000000000 ] - [ 0.087794300000000, 2.928368938888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.751409532222223 ] - # 15 (Nd) - [ 4.337450278888889, 0.544540650000000, 0.000000000000000 ] - [ 0.544540650000000, 4.337450278888889, 0.000000000000000 ] - 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atom: 27 pair_distance: 4.64108367 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: 7.34471722 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: 5.11715771 displacements: - 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