# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fe1f7436-49e6-45ed-9941-30d3a1b02cf4/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 CuBr / P4/nmm (129) / materials id 22917](https://mdr.nims.go.jp/datasets/67d9c86f-07c3-439e-b50a-d7b78f8218f8) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.767370130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.767370130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.887429130000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273499271171948 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726500728828052 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.265437152574122, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265437152574122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169853424630523 ] # c*unit_cell: lattice: - [ 3.767370130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.767370130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.887429130000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273499271171948 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726500728828052 ] mass: 79.904000 reduced_to: 4supercell: lattice: - [ 15.069480520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.069480520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.774858260000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Br # 65 coordinates: [ 0.125000000000000, 0.000000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.375000000000000, 0.000000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.625000000000000, 0.000000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.875000000000000, 0.000000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.125000000000000, 0.250000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.375000000000000, 0.250000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.625000000000000, 0.250000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.875000000000000, 0.250000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.125000000000000, 0.500000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.375000000000000, 0.500000000000000, 0.136749635585974 ] mass: 79.904000 reduced_to: 65 - 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symbol: Br # 120 coordinates: [ 0.750000000000000, 0.375000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.625000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 122 coordinates: [ 0.250000000000000, 0.625000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 123 coordinates: [ 0.500000000000000, 0.625000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 124 coordinates: [ 0.750000000000000, 0.625000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 125 coordinates: [ 0.000000000000000, 0.875000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 126 coordinates: [ 0.250000000000000, 0.875000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 127 coordinates: [ 0.500000000000000, 0.875000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 128 coordinates: [ 0.750000000000000, 0.875000000000000, 0.863250364414026 ] mass: 79.904000 reduced_to: 97nac: born_effective_charge: - # 1 (Cu) - [ 1.267901310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267901310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.826182420000000 ] - # 2 (Cu) - [ 1.267901310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267901310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.826182420000000 ] - # 3 (Br) - [ -1.267901310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.267901310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.826182420000000 ] - # 4 (Br) - [ -1.267901310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.267901310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.826182420000000 ] dielectric_constant: - [ 7.023179929999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.023179929999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.886922920000002 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9, 10, 11, 12 ] - atom: 2 pair_distance: 3.76737013 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: [ 13, 14, 15, 16 ] - atom: 3 pair_distance: 7.53474026 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: [ 17, 18, 19, 20 ] - 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[ 2235, 952 ] - [ 2116, 1171 ] - [ 2236, 1172 ]