# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/006cd294-33ae-447f-96f1-a7d6eea546e8/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 NaLaTiO4 / P4/nmm (129) / materials id 6514](https://mdr.nims.go.jp/datasets/7258cbfd-cb88-4d70-ac8c-dd41cbe261f5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: La # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.890828916503110 ] mass: 138.905470 reduced_to: 118nac: born_effective_charge: - # 1 (O) - [ -2.512031069999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.512031069999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.426307778571430 ] - # 2 (O) - [ -2.512031069999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.512031069999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.426307778571430 ] - # 3 (O) - [ -1.160095579999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.160095580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.567630378571428 ] - # 4 (O) - [ -1.160095579999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.160095580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.567630378571428 ] - # 5 (O) - [ -4.733151590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.139523919999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.445391488571429 ] - # 6 (O) - [ -2.139523919999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.733151590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.445391488571429 ] - # 7 (O) - [ -2.139523919999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.733151590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.445391488571429 ] - # 8 (O) - [ -4.733151590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.139523919999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.445391488571429 ] - # 9 (Na) - [ 1.073601500000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.073601500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.553187981428571 ] - # 10 (Na) - [ 1.073601500000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.073601500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.553187981428571 ] - # 11 (Ti) - [ 5.613428459999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.613428459999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.801446221428572 ] - # 12 (Ti) - [ 5.613428459999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.613428459999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.801446221428572 ] - # 13 (La) - [ 3.857772200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.857772200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.530086931428572 ] - # 14 (La) - [ 3.857772200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.857772200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.530086931428572 ] dielectric_constant: - [ 4.811435189999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.811435189999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.242854209999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 4 pair_distance: 3.74693521 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 5 pair_distance: 5.29896659 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: [ 45, 46, 47, 48, 49, 50 ] - atom: 6 pair_distance: 5.29896659 displacements: - 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atom: 35 pair_distance: 10.10932281 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 36 pair_distance: 8.60926017 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 37 pair_distance: 4.43836585 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 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162, 163, 164 ] - atom: 43 pair_distance: 6.91217320 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 44 pair_distance: 7.86242086 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 45 pair_distance: 7.86242086 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - 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atom: 61 pair_distance: 6.02863498 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - atom: 62 pair_distance: 7.09816618 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 229, 230, 231, 232 ] - atom: 63 pair_distance: 7.09816618 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 233, 234, 235, 236 ] - atom: 64 pair_distance: 2.87495961 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 237, 238, 239, 240 ] - atom: 65 pair_distance: 6.02863498 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 241, 242, 243, 244 ] - atom: 66 pair_distance: 2.87495961 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 245, 246, 247, 248 ] - atom: 67 pair_distance: 4.72280809 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: [ 249, 250, 251, 252, 253, 254 ] - atom: 68 pair_distance: 7.09816618 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: [ 255, 256, 257, 258, 259, 260 ] - atom: 69 pair_distance: 4.72280809 displacements: - 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