# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/50f56d6a-0ecc-4e97-bada-c094b7b306dd/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 ZnIn2O4 / Fd-3m (227) / materials id 756297](https://mdr.nims.go.jp/datasets/f2e35313-3ca0-4216-bc0c-6eb22e449527) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.466725605000000, 4.466725605000000 ] # a - [ 4.466725605000000, 0.000000000000000, 4.466725605000000 ] # b - [ 4.466725605000000, 4.466725605000000, 0.000000000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: In # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: O # 7 coordinates: [ 0.369299844034436, 0.892100467896692, 0.369299844034436 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.369299844034436, 0.369299844034436, 0.892100467896692 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.892100467896692, 0.369299844034436, 0.369299844034436 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.369299844034436, 0.369299844034436, 0.369299844034436 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.880700155965564, 0.880700155965564, 0.880700155965564 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.357899532103308, 0.880700155965564, 0.880700155965564 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.880700155965564, 0.357899532103308, 0.880700155965564 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.880700155965564, 0.880700155965564, 0.357899532103308 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.111938821458006, 0.111938821458006, 0.111938821458006 ] # a* - [ 0.111938821458006, -0.111938821458006, 0.111938821458006 ] # b* - [ 0.111938821458006, 0.111938821458006, -0.111938821458006 ] # c*unit_cell: lattice: - [ 8.933451209999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.933451209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.933451209999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - 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symbol: O # 45 coordinates: [ 0.880700155965564, 0.380700155965564, 0.380700155965564 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.880700155965564, 0.119299844034436, 0.119299844034436 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.619299844034436, 0.380700155965564, 0.119299844034436 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.619299844034436, 0.119299844034436, 0.380700155965564 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.630700155965564, 0.369299844034436, 0.630700155965564 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.130700155965564, 0.630700155965564, 0.869299844034436 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.369299844034436, 0.630700155965564, 0.630700155965564 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.869299844034436, 0.369299844034436, 0.869299844034436 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.880700155965564, 0.880700155965564, 0.880700155965564 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.880700155965564, 0.619299844034436, 0.619299844034436 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.619299844034436, 0.880700155965564, 0.619299844034436 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.619299844034436, 0.619299844034436, 0.880700155965564 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 8.933451209999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.933451209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.933451209999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: In # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 9 - 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symbol: O # 32 coordinates: [ 0.119299844034436, 0.119299844034436, 0.880700155965564 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.130700155965564, 0.369299844034436, 0.130700155965564 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.630700155965564, 0.630700155965564, 0.369299844034436 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.869299844034436, 0.630700155965564, 0.130700155965564 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.369299844034436, 0.369299844034436, 0.369299844034436 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.380700155965564, 0.880700155965564, 0.380700155965564 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.380700155965564, 0.619299844034436, 0.119299844034436 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.119299844034436, 0.880700155965564, 0.119299844034436 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.119299844034436, 0.619299844034436, 0.380700155965564 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.630700155965564, 0.869299844034436, 0.130700155965564 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.130700155965564, 0.130700155965564, 0.369299844034436 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.369299844034436, 0.130700155965564, 0.130700155965564 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.869299844034436, 0.869299844034436, 0.369299844034436 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.880700155965564, 0.380700155965564, 0.380700155965564 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.880700155965564, 0.119299844034436, 0.119299844034436 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.619299844034436, 0.380700155965564, 0.119299844034436 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.619299844034436, 0.119299844034436, 0.380700155965564 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.630700155965564, 0.369299844034436, 0.630700155965564 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.130700155965564, 0.630700155965564, 0.869299844034436 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.369299844034436, 0.630700155965564, 0.630700155965564 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.869299844034436, 0.369299844034436, 0.869299844034436 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.880700155965564, 0.880700155965564, 0.880700155965564 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.880700155965564, 0.619299844034436, 0.619299844034436 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.619299844034436, 0.880700155965564, 0.619299844034436 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.619299844034436, 0.619299844034436, 0.880700155965564 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Zn) - [ 2.410284180000010, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.410284180000010, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.410284180000010 ] - # 2 (Zn) - [ 2.410284180000010, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.410284180000010, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.410284180000010 ] - # 3 (In) - [ 3.032157629999995, 0.270946550000000, 0.270946550000000 ] - [ 0.270946550000000, 3.032157629999995, 0.270946550000000 ] - [ 0.270946550000000, 0.270946550000000, 3.032157629999995 ] - # 4 (In) - [ 3.032157629999995, -0.270946550000000, -0.270946550000000 ] - [ -0.270946550000000, 3.032157629999995, 0.270946550000000 ] - [ -0.270946550000000, 0.270946550000000, 3.032157629999995 ] - # 5 (In) - [ 3.032157629999995, 0.270946550000000, -0.270946550000000 ] - [ 0.270946550000000, 3.032157629999995, -0.270946550000000 ] - [ -0.270946550000000, -0.270946550000000, 3.032157629999995 ] - # 6 (In) - [ 3.032157629999995, -0.270946550000000, 0.270946550000000 ] - [ -0.270946550000000, 3.032157629999995, -0.270946550000000 ] - [ 0.270946550000000, -0.270946550000000, 3.032157629999995 ] - # 7 (O) - [ -2.118649860000000, 0.186797270000000, -0.186797270000000 ] - [ 0.186797270000000, -2.118649860000000, 0.186797270000000 ] - [ -0.186797270000000, 0.186797270000000, -2.118649860000000 ] - # 8 (O) - [ -2.118649860000000, -0.186797270000000, 0.186797270000000 ] - [ -0.186797270000000, -2.118649860000000, 0.186797270000000 ] - [ 0.186797270000000, 0.186797270000000, -2.118649860000000 ] - # 9 (O) - [ -2.118649860000000, 0.186797270000000, 0.186797270000000 ] - [ 0.186797270000000, -2.118649860000000, -0.186797270000000 ] - [ 0.186797270000000, -0.186797270000000, -2.118649860000000 ] - # 10 (O) - [ -2.118649860000000, -0.186797270000000, -0.186797270000000 ] - [ -0.186797270000000, -2.118649860000000, -0.186797270000000 ] - [ -0.186797270000000, -0.186797270000000, -2.118649860000000 ] - # 11 (O) - [ -2.118649860000000, -0.186797270000000, -0.186797270000000 ] - [ -0.186797270000000, -2.118649860000000, -0.186797270000000 ] - [ -0.186797270000000, -0.186797270000000, -2.118649860000000 ] - # 12 (O) - [ -2.118649860000000, 0.186797270000000, 0.186797270000000 ] - [ 0.186797270000000, -2.118649860000000, -0.186797270000000 ] - [ 0.186797270000000, -0.186797270000000, -2.118649860000000 ] - # 13 (O) - [ -2.118649860000000, 0.186797270000000, -0.186797270000000 ] - [ 0.186797270000000, -2.118649860000000, 0.186797270000000 ] - [ -0.186797270000000, 0.186797270000000, -2.118649860000000 ] - # 14 (O) - [ -2.118649860000000, -0.186797270000000, 0.186797270000000 ] - [ -0.186797270000000, -2.118649860000000, 0.186797270000000 ] - [ 0.186797270000000, 0.186797270000000, -2.118649860000000 ] dielectric_constant: - [ 4.756243689999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.756243689999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.756243689999997 ] 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: - 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