# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b7196c20-d927-4dbd-bd2c-50096154a6cf/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 LiNd2HO3 / Immm (71) / materials id 24150](https://mdr.nims.go.jp/datasets/ca0107b7-cc04-46b7-8b83-93895da6a744) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.728409469999999, 1.829335080000000, 6.274169099999999 ] # a - 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[ 0.289283302758113, 0.273323354188343, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.456818939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.658670160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.548338199999998 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.324493030068106 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.175506969931894 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.824493030068106 ] mass: 15.999400 reduced_to: 6 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.675506969931894 ] mass: 15.999400 reduced_to: 7 - symbol: Nd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.364136016083298 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.135863983916702 ] mass: 144.242000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.864136016083297 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.635863983916703 ] mass: 144.242000 reduced_to: 12supercell: lattice: - [ 10.370456819999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.976010479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.548338199999998 ] # c points: - symbol: H # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: O # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.324493030068106 ] mass: 15.999400 reduced_to: 46 - 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symbol: O # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.675506969931894 ] mass: 15.999400 reduced_to: 55 - symbol: Nd # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.364136016083298 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.135863983916702 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.864136016083297 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.635863983916703 ] mass: 144.242000 reduced_to: 100 - symbol: Nd # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.635863983916703 ] mass: 144.242000 reduced_to: 100nac: born_effective_charge: - # 1 (H) - [ -0.516719622857143, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.995378558571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.094338250000000 ] - # 2 (Li) - [ 0.874811757142857, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.792900501428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.922460140000000 ] - # 3 (O) - [ -2.985918442857142, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.929937688571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.647847730000000 ] - # 4 (O) - [ -2.575105012857143, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.568937478571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.846600200000000 ] - # 5 (O) - [ -2.575105012857143, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.568937478571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.846600200000000 ] - # 6 (Nd) - [ 3.889018167142857, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.635145351428573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.256463120000000 ] - # 7 (Nd) - [ 3.889018167142857, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.635145351428573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.256463120000000 ] dielectric_constant: - [ 5.369118870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.254537510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.849098500000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 31, 32 ] - atom: 2 pair_distance: 3.45681894 displacements: - [ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 33, 34 ] - atom: 3 pair_distance: 3.45681894 displacements: - [ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 35, 36 ] - atom: 4 pair_distance: 3.65867016 displacements: - [ 0.0063704348485092, 0.0000000000000000, 0.0077082786561527 ] - [ -0.0063704348485092, 0.0000000000000000, -0.0077082786561527 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 5 pair_distance: 5.03343466 displacements: - [ 0.0063704348485092, 0.0000000000000000, 0.0077082786561527 ] - [ -0.0063704348485092, 0.0000000000000000, -0.0077082786561527 ] - 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[ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 65, 66 ] - atom: 19 pair_distance: 1.72840947 displacements: - [ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 67, 68 ] - atom: 20 pair_distance: 1.72840947 displacements: - [ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 69, 70 ] - atom: 21 pair_distance: 5.18522841 displacements: - [ 0.0052819827432528, 0.0055904092704300, 0.0063912426404472 ] - [ -0.0052819827432528, -0.0055904092704300, -0.0063912426404472 ] displacement_ids: [ 71, 72 ] - atom: 22 pair_distance: 4.04638933 displacements: - [ 0.0063704348485092, 0.0000000000000000, 0.0077082786561527 ] - [ -0.0063704348485092, 0.0000000000000000, -0.0077082786561527 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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