# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9226239d-eadd-46cf-b27e-8b97289cee01/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 TaCu3Se4 / P-43m (215) / materials id 4081](https://mdr.nims.go.jp/datasets/a140f56c-d526-416d-afdb-0c5ed9a77993) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"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: - [ 5.582250070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.582250070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.582250070000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Se # 4 coordinates: [ 0.252965851912978, 0.252965851912978, 0.252965851912978 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.747034148087022, 0.747034148087022, 0.252965851912978 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.747034148087022, 0.252965851912978, 0.747034148087022 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.252965851912978, 0.747034148087022, 0.747034148087022 ] mass: 78.960000 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.179139233724798, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179139233724798, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179139233724798 ] # c*unit_cell: lattice: - [ 5.582250070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.582250070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.582250070000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.252965851912978, 0.252965851912978, 0.252965851912978 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.747034148087022, 0.747034148087022, 0.252965851912978 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.747034148087022, 0.252965851912978, 0.747034148087022 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.252965851912978, 0.747034148087022, 0.747034148087022 ] mass: 78.960000 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 8supercell: lattice: - [ 11.164500139999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.164500139999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.164500139999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.126482925956489, 0.126482925956489, 0.126482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.626482925956489, 0.126482925956489, 0.126482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.126482925956489, 0.626482925956489, 0.126482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.626482925956489, 0.626482925956489, 0.126482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.126482925956489, 0.126482925956489, 0.626482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.626482925956489, 0.126482925956489, 0.626482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.126482925956489, 0.626482925956489, 0.626482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.626482925956489, 0.626482925956489, 0.626482925956489 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.373517074043511, 0.373517074043511, 0.126482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.873517074043511, 0.373517074043511, 0.126482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.373517074043511, 0.873517074043511, 0.126482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.873517074043511, 0.873517074043511, 0.126482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.373517074043511, 0.373517074043511, 0.626482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.873517074043511, 0.373517074043511, 0.626482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.373517074043511, 0.873517074043511, 0.626482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.873517074043511, 0.873517074043511, 0.626482925956489 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.373517074043511, 0.126482925956489, 0.373517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.873517074043511, 0.126482925956489, 0.373517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.373517074043511, 0.626482925956489, 0.373517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.873517074043511, 0.626482925956489, 0.373517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.373517074043511, 0.126482925956489, 0.873517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.873517074043511, 0.126482925956489, 0.873517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.373517074043511, 0.626482925956489, 0.873517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.873517074043511, 0.626482925956489, 0.873517074043511 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.126482925956489, 0.373517074043511, 0.373517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.626482925956489, 0.373517074043511, 0.373517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.126482925956489, 0.873517074043511, 0.373517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.626482925956489, 0.873517074043511, 0.373517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.126482925956489, 0.373517074043511, 0.873517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.626482925956489, 0.373517074043511, 0.873517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.126482925956489, 0.873517074043511, 0.873517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.626482925956489, 0.873517074043511, 0.873517074043511 ] mass: 78.960000 reduced_to: 49 - symbol: Ta # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57nac: born_effective_charge: - # 1 (Cu) - [ 0.190756100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.330250170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.330250170000000 ] - # 2 (Cu) - [ 0.330250170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.330250170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.190756100000000 ] - # 3 (Cu) - [ 0.330250170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.190756100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.330250170000000 ] - # 4 (Se) - [ -0.574476770000000, -0.446478000000000, -0.446478000000000 ] - [ -0.446478000000000, -0.574476770000000, -0.446478000000000 ] - [ -0.446478000000000, -0.446478000000000, -0.574476770000000 ] - # 5 (Se) - [ -0.574476770000000, -0.446478000000000, 0.446478000000000 ] - [ -0.446478000000000, -0.574476770000000, 0.446478000000000 ] - [ 0.446478000000000, 0.446478000000000, -0.574476770000000 ] - # 6 (Se) - [ -0.574476770000000, 0.446478000000000, -0.446478000000000 ] - [ 0.446478000000000, -0.574476770000000, 0.446478000000000 ] - [ -0.446478000000000, 0.446478000000000, -0.574476770000000 ] - # 7 (Se) - [ -0.574476770000000, 0.446478000000000, 0.446478000000000 ] - [ 0.446478000000000, -0.574476770000000, -0.446478000000000 ] - [ 0.446478000000000, -0.446478000000000, -0.574476770000000 ] - # 8 (Ta) - [ 1.446650640000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.446650640000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.446650640000001 ] dielectric_constant: - [ 7.616599199999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.616599199999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.616599199999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 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 ] displacement_ids: [ 9, 10, 11 ] - atom: 2 pair_distance: 5.58225007 displacements: - 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