# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9b2591bd-d240-4322-933b-5fbcd9b48e83/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 Na2BeH4 / P2_1/m (11) / materials id 568987](https://mdr.nims.go.jp/datasets/c818c7e1-b809-42fd-bb22-44ae46ad07d8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"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: - [ 4.933494637518767, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: H # 112 coordinates: [ 0.834893288481854, 0.875000000000000, 0.745633993893589 ] mass: 1.007940 reduced_to: 105nac: born_effective_charge: - # 1 (Na) - [ 1.054803880000000, 0.000000000000000, -0.058222898571429 ] - [ 0.000000000000000, 1.003175081428572, 0.000000000000000 ] - [ -0.027188748571429, 0.000000000000000, 0.845152331428571 ] - # 2 (Na) - [ 1.054803880000000, 0.000000000000000, -0.058222898571429 ] - [ 0.000000000000000, 1.003175081428572, 0.000000000000000 ] - [ -0.027188748571429, 0.000000000000000, 0.845152331428571 ] - # 3 (Na) - [ 0.995687340000000, 0.000000000000000, 0.056512261428571 ] - [ 0.000000000000000, 1.048181571428571, 0.000000000000000 ] - [ 0.038539501428571, 0.000000000000000, 1.164168021428571 ] - # 4 (Na) - [ 0.995687340000000, 0.000000000000000, 0.056512261428571 ] - [ 0.000000000000000, 1.048181571428571, 0.000000000000000 ] - [ 0.038539501428571, 0.000000000000000, 1.164168021428571 ] - # 5 (Be) - [ 0.423623580000000, 0.000000000000000, -0.025118698571429 ] - [ 0.000000000000000, 0.304142321428571, 0.000000000000000 ] - [ -0.046190428571429, 0.000000000000000, 0.444364601428571 ] - # 6 (Be) - [ 0.423623580000000, 0.000000000000000, -0.025118698571429 ] - [ 0.000000000000000, 0.304142321428571, 0.000000000000000 ] - [ -0.046190428571429, 0.000000000000000, 0.444364601428571 ] - # 7 (H) - [ -0.794208590000000, 0.000000000000000, 0.188484571428571 ] - [ 0.000000000000000, -0.476682778571429, 0.000000000000000 ] - [ 0.190375641428571, 0.000000000000000, -0.631832708571429 ] - # 8 (H) - [ -0.541549230000000, 0.000000000000000, -0.076159378571429 ] - [ 0.000000000000000, -0.517681378571429, 0.000000000000000 ] - [ -0.091275248571429, 0.000000000000000, -0.794985888571429 ] - # 9 (H) - [ -0.569178490000000, 0.123121270000000, -0.042747928571429 ] - [ 0.135545150000000, -0.680567408571429, 0.076784720000000 ] - [ -0.032130358571429, 0.055540210000000, -0.513433178571429 ] - # 10 (H) - [ -0.794208590000000, 0.000000000000000, 0.188484571428571 ] - [ 0.000000000000000, -0.476682778571429, 0.000000000000000 ] - [ 0.190375641428571, 0.000000000000000, -0.631832708571429 ] - # 11 (H) - [ -0.569178490000000, -0.123121270000000, -0.042747928571429 ] - [ -0.135545150000000, -0.680567408571429, -0.076784720000000 ] - [ -0.032130358571429, -0.055540210000000, -0.513433178571429 ] - # 12 (H) - [ -0.569178490000000, -0.123121270000000, -0.042747928571429 ] - [ -0.135545150000000, -0.680567408571429, -0.076784720000000 ] - [ -0.032130358571429, -0.055540210000000, -0.513433178571429 ] - # 13 (H) - [ -0.569178490000000, 0.123121270000000, -0.042747928571429 ] - [ 0.135545150000000, -0.680567408571429, 0.076784720000000 ] - [ -0.032130358571429, 0.055540210000000, -0.513433178571429 ] - # 14 (H) - [ -0.541549230000000, 0.000000000000000, -0.076159378571429 ] - [ 0.000000000000000, -0.517681378571429, 0.000000000000000 ] - [ -0.091275248571429, 0.000000000000000, -0.794985888571429 ] dielectric_constant: - [ 2.889636220000000, 0.000000000000000, 0.022696640000000 ] - [ 0.000000000000000, 2.934112200000000, 0.000000000000000 ] - [ 0.022695080000000, 0.000000000000000, 2.893283300000000 ] 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: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 4.93349464 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 3 pair_distance: 4.89427332 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 4 pair_distance: 6.94933671 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 6.55551389 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 6 pair_distance: 7.17412056 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 7 pair_distance: 8.18099466 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 8 pair_distance: 8.68457927 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 9 pair_distance: 3.79799405 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 10 pair_distance: 3.22277285 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 13 pair_distance: 6.55770903 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 14 pair_distance: 7.20492018 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 17 pair_distance: 4.04696482 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 18 pair_distance: 4.73834098 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 21 pair_distance: 5.63532737 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 22 pair_distance: 4.68878872 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 111, 112, 113, 114, 115, 116 ] - atom: 25 pair_distance: 3.21235313 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 26 pair_distance: 4.95440583 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 27 pair_distance: 5.85432524 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 28 pair_distance: 6.96419762 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 29 pair_distance: 3.36187888 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 30 pair_distance: 5.46881321 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 31 pair_distance: 5.93768818 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 32 pair_distance: 7.33906188 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 33 pair_distance: 2.77287790 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 34 pair_distance: 2.68830430 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 35 pair_distance: 5.62519006 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 36 pair_distance: 5.58398525 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 37 pair_distance: 6.62222002 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 38 pair_distance: 5.24840930 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 39 pair_distance: 8.23454366 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 40 pair_distance: 7.17632995 displacements: - [ 0.0070992309704111, 0.0070427920336153, 0.0000000000000000 ] - [ -0.0070992309704111, -0.0070427920336153, 0.0000000000000000 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 41 pair_distance: 2.93354317 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 181, 182, 183, 184, 185, 186 ] - atom: 42 pair_distance: 5.41926405 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 ] - [ -0.0024498060596831, 0.0000000000000000, 0.0096952797932778 ] - [ 0.0024498060596831, 0.0000000000000000, -0.0096952797932778 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 45 pair_distance: 5.51132001 displacements: - 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