# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b806b859-5a16-45c1-8a7d-c4d977f073c8/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 BeH2 / Ibam (72) / materials id 768203](https://mdr.nims.go.jp/datasets/a21fecc2-48f5-43df-a2c3-7e77245194d0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -1.944435140000000, 4.299054935000000, 3.716773189999999 ] # a - 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symbol: H # 104 coordinates: [ 0.875757879129717, 0.409552464741806, 0.922143589610082 ] mass: 1.007940 reduced_to: 53 - symbol: H # 105 coordinates: [ 0.124242120870283, 0.409552464741806, 0.172143589610081 ] mass: 1.007940 reduced_to: 57 - symbol: H # 106 coordinates: [ 0.624242120870283, 0.409552464741806, 0.172143589610081 ] mass: 1.007940 reduced_to: 57 - symbol: H # 107 coordinates: [ 0.124242120870283, 0.409552464741806, 0.672143589610081 ] mass: 1.007940 reduced_to: 57 - symbol: H # 108 coordinates: [ 0.624242120870283, 0.409552464741806, 0.672143589610081 ] mass: 1.007940 reduced_to: 57 - symbol: H # 109 coordinates: [ 0.375757879129717, 0.590447535258194, 0.172143589610081 ] mass: 1.007940 reduced_to: 61 - symbol: H # 110 coordinates: [ 0.875757879129717, 0.590447535258194, 0.172143589610081 ] mass: 1.007940 reduced_to: 61 - symbol: H # 111 coordinates: [ 0.375757879129717, 0.590447535258194, 0.672143589610081 ] mass: 1.007940 reduced_to: 61 - symbol: H # 112 coordinates: [ 0.875757879129717, 0.590447535258194, 0.672143589610081 ] mass: 1.007940 reduced_to: 61 - symbol: H # 113 coordinates: [ 0.374123705407941, 0.675421705749641, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 114 coordinates: [ 0.874123705407941, 0.675421705749641, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 115 coordinates: [ 0.374123705407941, 0.675421705749641, 0.500000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 116 coordinates: [ 0.874123705407941, 0.675421705749641, 0.500000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 117 coordinates: [ 0.375876294592059, 0.175421705749641, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 118 coordinates: [ 0.875876294592059, 0.175421705749641, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 119 coordinates: [ 0.375876294592059, 0.175421705749641, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 120 coordinates: [ 0.875876294592059, 0.175421705749641, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 121 coordinates: [ 0.125876294592059, 0.324578294250359, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 122 coordinates: [ 0.625876294592059, 0.324578294250359, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 123 coordinates: [ 0.125876294592059, 0.324578294250359, 0.500000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 124 coordinates: [ 0.625876294592059, 0.324578294250359, 0.500000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 125 coordinates: [ 0.124123705407942, 0.824578294250359, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 126 coordinates: [ 0.624123705407941, 0.824578294250359, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 127 coordinates: [ 0.124123705407942, 0.824578294250359, 0.500000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 128 coordinates: [ 0.624123705407941, 0.824578294250359, 0.500000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 129 coordinates: [ 0.124242120870283, 0.409552464741806, 0.327856410389918 ] mass: 1.007940 reduced_to: 81 - symbol: H # 130 coordinates: [ 0.624242120870283, 0.409552464741806, 0.327856410389918 ] mass: 1.007940 reduced_to: 81 - symbol: H # 131 coordinates: [ 0.124242120870283, 0.409552464741806, 0.827856410389918 ] mass: 1.007940 reduced_to: 81 - symbol: H # 132 coordinates: [ 0.624242120870283, 0.409552464741806, 0.827856410389918 ] mass: 1.007940 reduced_to: 81 - symbol: H # 133 coordinates: [ 0.375757879129717, 0.590447535258194, 0.327856410389918 ] mass: 1.007940 reduced_to: 85 - symbol: H # 134 coordinates: [ 0.875757879129717, 0.590447535258194, 0.327856410389918 ] mass: 1.007940 reduced_to: 85 - symbol: H # 135 coordinates: [ 0.375757879129717, 0.590447535258194, 0.827856410389918 ] mass: 1.007940 reduced_to: 85 - symbol: H # 136 coordinates: [ 0.875757879129717, 0.590447535258194, 0.827856410389918 ] mass: 1.007940 reduced_to: 85 - symbol: H # 137 coordinates: [ 0.124242120870283, 0.590447535258194, 0.077856410389919 ] mass: 1.007940 reduced_to: 89 - symbol: H # 138 coordinates: [ 0.624242120870283, 0.590447535258194, 0.077856410389919 ] mass: 1.007940 reduced_to: 89 - symbol: H # 139 coordinates: [ 0.124242120870283, 0.590447535258194, 0.577856410389919 ] mass: 1.007940 reduced_to: 89 - symbol: H # 140 coordinates: [ 0.624242120870283, 0.590447535258194, 0.577856410389919 ] mass: 1.007940 reduced_to: 89 - symbol: H # 141 coordinates: [ 0.124242120870283, 0.590447535258194, 0.422143589610082 ] mass: 1.007940 reduced_to: 93 - symbol: H # 142 coordinates: [ 0.624242120870283, 0.590447535258194, 0.422143589610082 ] mass: 1.007940 reduced_to: 93 - symbol: H # 143 coordinates: [ 0.124242120870283, 0.590447535258194, 0.922143589610082 ] mass: 1.007940 reduced_to: 93 - symbol: H # 144 coordinates: [ 0.624242120870283, 0.590447535258194, 0.922143589610082 ] mass: 1.007940 reduced_to: 93nac: born_effective_charge: - # 1 (Be) - [ 0.839221740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.111210320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.262303160000001 ] - # 2 (Be) - [ 0.839221740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.111210320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.262303160000001 ] - # 3 (Be) - [ 1.033786950000000, 0.200355120000000, 0.000000000000000 ] - [ -0.182961850000000, 1.089831090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.033171070000000 ] - # 4 (Be) - [ 1.033786950000000, -0.200355120000000, 0.000000000000000 ] - [ 0.182961850000000, 1.089831090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.033171070000000 ] - # 5 (Be) - [ 1.033786950000000, -0.200355120000000, 0.000000000000000 ] - [ 0.182961850000000, 1.089831090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.033171070000000 ] - # 6 (Be) - [ 1.033786950000000, 0.200355120000000, 0.000000000000000 ] - [ -0.182961850000000, 1.089831090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.033171070000000 ] - # 7 (H) - [ -0.345491020000000, 0.091170450000000, 0.080266060000000 ] - [ 0.056116400000000, -0.524729400000000, -0.217026530000000 ] - [ 0.090052190000000, -0.227928700000000, -0.662879450000000 ] - # 8 (H) - 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# 13 (H) - [ -0.762415780000000, -0.226961040000000, 0.000000000000000 ] - [ -0.241417220000000, -0.595977450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.338563750000000 ] - # 14 (H) - [ -0.762415780000000, 0.226961040000000, 0.000000000000000 ] - [ 0.241417220000000, -0.595977450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.338563750000000 ] - # 15 (H) - [ -0.345491020000000, -0.091170450000000, -0.080266060000000 ] - [ -0.056116400000000, -0.524729400000000, -0.217026530000000 ] - [ -0.090052190000000, -0.227928700000000, -0.662879450000000 ] - # 16 (H) - [ -0.345491020000000, -0.091170450000000, 0.080266060000000 ] - [ -0.056116400000000, -0.524729400000000, 0.217026530000000 ] - [ 0.090052190000000, 0.227928700000000, -0.662879450000000 ] - # 17 (H) - [ -0.345491020000000, 0.091170450000000, -0.080266060000000 ] - [ 0.056116400000000, -0.524729400000000, 0.217026530000000 ] - [ -0.090052190000000, 0.227928700000000, -0.662879450000000 ] - # 18 (H) - [ -0.345491020000000, 0.091170450000000, 0.080266060000000 ] - [ 0.056116400000000, -0.524729400000000, -0.217026530000000 ] - [ 0.090052190000000, -0.227928700000000, -0.662879450000000 ] dielectric_constant: - [ 4.065786860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.944568780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.763126390000000 ] 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: - [ 0.0067084209870112, 0.0074160021481272, 0.0000000000000000 ] - [ -0.0067084209870112, -0.0074160021481272, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 25, 26, 27 ] - atom: 2 pair_distance: 3.88887028 displacements: - [ 0.0067084209870112, 0.0074160021481272, 0.0000000000000000 ] - [ -0.0067084209870112, -0.0074160021481272, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 6 pair_distance: 5.37937868 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 9 pair_distance: 4.17466927 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 10 pair_distance: 3.71002720 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 11 pair_distance: 6.71242649 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 12 pair_distance: 6.43374756 displacements: - 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[ -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: [ 79, 80, 81, 82, 83, 84 ] - atom: 15 pair_distance: 6.69738862 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: 16 pair_distance: 5.77886356 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 19 pair_distance: 5.77886356 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 20 pair_distance: 6.69738862 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 21 pair_distance: 3.71002720 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 22 pair_distance: 4.17466927 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 23 pair_distance: 6.43374756 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: 24 pair_distance: 6.71242649 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: 25 pair_distance: 6.00642192 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: 26 pair_distance: 6.00642192 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: 4.71833671 displacements: - 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