# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ed10d9d0-eb05-4573-a3c9-6b6061dd9541/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 KNdPdO3 / C2/m (12) / materials id 558831](https://mdr.nims.go.jp/datasets/b7465ec7-6cf9-4449-973b-3b049c7115af) ## 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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.591017810002275, -1.960986390000000, 0.000000000000000 ] # a - 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symbol: O # 121 coordinates: [ 0.668096153784115, 0.166666666666667, 0.183344140247599 ] mass: 15.999400 reduced_to: 85 - symbol: O # 122 coordinates: [ 0.668096153784115, 0.500000000000000, 0.183344140247599 ] mass: 15.999400 reduced_to: 85 - symbol: O # 123 coordinates: [ 0.668096153784115, 0.833333333333333, 0.183344140247599 ] mass: 15.999400 reduced_to: 85 - symbol: O # 124 coordinates: [ 0.668096153784115, 0.166666666666667, 0.683344140247599 ] mass: 15.999400 reduced_to: 85 - symbol: O # 125 coordinates: [ 0.668096153784115, 0.500000000000000, 0.683344140247599 ] mass: 15.999400 reduced_to: 85 - symbol: O # 126 coordinates: [ 0.668096153784115, 0.833333333333333, 0.683344140247599 ] mass: 15.999400 reduced_to: 85 - symbol: O # 127 coordinates: [ 0.651498300359513, 0.166666666666667, 0.388970457116750 ] mass: 15.999400 reduced_to: 91 - symbol: O # 128 coordinates: [ 0.651498300359513, 0.500000000000000, 0.388970457116750 ] mass: 15.999400 reduced_to: 91 - symbol: O # 129 coordinates: [ 0.651498300359513, 0.833333333333333, 0.388970457116750 ] mass: 15.999400 reduced_to: 91 - symbol: O # 130 coordinates: [ 0.651498300359513, 0.166666666666667, 0.888970457116750 ] mass: 15.999400 reduced_to: 91 - symbol: O # 131 coordinates: [ 0.651498300359513, 0.500000000000000, 0.888970457116750 ] mass: 15.999400 reduced_to: 91 - symbol: O # 132 coordinates: [ 0.651498300359513, 0.833333333333333, 0.888970457116750 ] mass: 15.999400 reduced_to: 91 - symbol: O # 133 coordinates: [ 0.831903846215885, 0.000000000000000, 0.316655859752402 ] mass: 15.999400 reduced_to: 97 - symbol: O # 134 coordinates: [ 0.831903846215885, 0.333333333333333, 0.316655859752402 ] mass: 15.999400 reduced_to: 97 - symbol: O # 135 coordinates: [ 0.831903846215885, 0.666666666666667, 0.316655859752402 ] mass: 15.999400 reduced_to: 97 - symbol: O # 136 coordinates: [ 0.831903846215885, 0.000000000000000, 0.816655859752402 ] mass: 15.999400 reduced_to: 97 - symbol: O # 137 coordinates: [ 0.831903846215885, 0.333333333333333, 0.816655859752402 ] mass: 15.999400 reduced_to: 97 - symbol: O # 138 coordinates: [ 0.831903846215885, 0.666666666666667, 0.816655859752402 ] mass: 15.999400 reduced_to: 97 - symbol: O # 139 coordinates: [ 0.506580666917020, 0.000000000000000, 0.154713434988469 ] mass: 15.999400 reduced_to: 103 - symbol: O # 140 coordinates: [ 0.506580666917020, 0.333333333333333, 0.154713434988469 ] mass: 15.999400 reduced_to: 103 - symbol: O # 141 coordinates: [ 0.506580666917020, 0.666666666666667, 0.154713434988469 ] mass: 15.999400 reduced_to: 103 - symbol: O # 142 coordinates: [ 0.506580666917020, 0.000000000000000, 0.654713434988468 ] mass: 15.999400 reduced_to: 103 - symbol: O # 143 coordinates: [ 0.506580666917020, 0.333333333333333, 0.654713434988468 ] mass: 15.999400 reduced_to: 103 - symbol: O # 144 coordinates: [ 0.506580666917020, 0.666666666666667, 0.654713434988468 ] mass: 15.999400 reduced_to: 103nac: born_effective_charge: - # 1 (K) - [ 1.218176898333333, 0.000000000000000, 0.093611081666667 ] - [ 0.000000000000000, 1.141765590000000, 0.000000000000000 ] - [ 0.017108030000000, 0.000000000000000, 1.628375921666667 ] - # 2 (K) - [ 1.218176898333333, 0.000000000000000, 0.093611081666667 ] - 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atom: 40 pair_distance: 5.31474627 displacements: - [ 0.0074604326861940, 0.0066589747059715, 0.0000000000000000 ] - [ -0.0074604326861940, -0.0066589747059715, 0.0000000000000000 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 41 pair_distance: 6.60517967 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 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 171, 172, 173, 174, 175, 176 ] - atom: 43 pair_distance: 7.07088270 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 119 pair_distance: 7.70129686 displacements: - [ 0.0074604326861940, 0.0066589747059715, 0.0000000000000000 ] - [ -0.0074604326861940, -0.0066589747059715, 0.0000000000000000 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 21841, 21842, 21843, 21844 ] - atom: 121 pair_distance: 6.87655316 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 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 21845, 21846, 21847, 21848, 21849, 21850 ] - atom: 122 pair_distance: 8.83463210 displacements: - [ 0.0074604326861940, 0.0066589747059715, 0.0000000000000000 ] - [ -0.0074604326861940, -0.0066589747059715, 0.0000000000000000 ] - 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atom: 127 pair_distance: 6.61699926 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 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 21865, 21866, 21867, 21868, 21869, 21870 ] - atom: 128 pair_distance: 8.63414270 displacements: - [ 0.0074604326861940, 0.0066589747059715, 0.0000000000000000 ] - [ -0.0074604326861940, -0.0066589747059715, 0.0000000000000000 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 21871, 21872, 21873, 21874 ] - atom: 130 pair_distance: 7.35370452 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 134 pair_distance: 6.59544175 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 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 21889, 21890, 21891, 21892, 21893, 21894 ] - atom: 136 pair_distance: 6.08462486 displacements: - [ 0.0074604326861940, 0.0066589747059715, 0.0000000000000000 ] - [ -0.0074604326861940, -0.0066589747059715, 0.0000000000000000 ] - [ -0.0025745751360925, 0.0000000000000000, 0.0096628961946517 ] - [ 0.0025745751360925, 0.0000000000000000, -0.0096628961946517 ] displacement_ids: [ 21895, 21896, 21897, 21898 ] - atom: 137 pair_distance: 7.23909733 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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