# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c067e902-21c6-4b66-9169-4e7226ab3b23/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 Zn(GaO2)2 / Fd-3m (227) / materials id 5794](https://mdr.nims.go.jp/datasets/4e1e4fa4-a40a-4b97-b222-c426b072ee94) ## 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: - 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symbol: Zn # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Ga # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ -0.119737032953490, 0.119737032953490, 0.119737032953490 ] # a* - [ 0.119737032953490, -0.119737032953490, 0.119737032953490 ] # b* - [ 0.119737032953490, 0.119737032953490, -0.119737032953490 ] # c*unit_cell: lattice: - [ 8.351635040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.351635040000000, 0.000000000000000 ] # b - 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symbol: O # 32 coordinates: [ 0.363602020514170, 0.636397979485830, 0.636397979485830 ] mass: 15.999400 reduced_to: 8 - symbol: Zn # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 34 - symbol: Ga # 41 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 46 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 47 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 48 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 49 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 50 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 51 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 52 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 53 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 55 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 56 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 44nac: born_effective_charge: - # 1 (O) - [ -2.091462398571430, -0.125122640000000, 0.125122640000000 ] - [ -0.125122640000000, -2.091462398571430, 0.125122640000000 ] - [ 0.125122640000000, 0.125122640000000, -2.091462398571430 ] - # 2 (O) - [ -2.091462398571430, 0.125122640000000, 0.125122640000000 ] - [ 0.125122640000000, -2.091462398571430, -0.125122640000000 ] - [ 0.125122640000000, -0.125122640000000, -2.091462398571430 ] - # 3 (O) - [ -2.091462398571430, 0.125122640000000, -0.125122640000000 ] - [ 0.125122640000000, -2.091462398571430, 0.125122640000000 ] - [ -0.125122640000000, 0.125122640000000, -2.091462398571430 ] - # 4 (O) - [ -2.091462398571430, -0.125122640000000, -0.125122640000000 ] - [ -0.125122640000000, -2.091462398571430, -0.125122640000000 ] - [ -0.125122640000000, -0.125122640000000, -2.091462398571430 ] - # 5 (O) - [ -2.091462398571430, 0.125122640000000, -0.125122640000000 ] - [ 0.125122640000000, -2.091462398571430, 0.125122640000000 ] - [ -0.125122640000000, 0.125122640000000, -2.091462398571430 ] - # 6 (O) - [ -2.091462398571430, -0.125122640000000, -0.125122640000000 ] - [ -0.125122640000000, -2.091462398571430, -0.125122640000000 ] - [ -0.125122640000000, -0.125122640000000, -2.091462398571430 ] - # 7 (O) - [ -2.091462398571430, -0.125122640000000, 0.125122640000000 ] - [ -0.125122640000000, -2.091462398571430, 0.125122640000000 ] - [ 0.125122640000000, 0.125122640000000, -2.091462398571430 ] - # 8 (O) - [ -2.091462398571430, 0.125122640000000, 0.125122640000000 ] - [ 0.125122640000000, -2.091462398571430, -0.125122640000000 ] - [ 0.125122640000000, -0.125122640000000, -2.091462398571430 ] - # 9 (Zn) - [ 2.241663071428580, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.241663071428580, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.241663071428580 ] - # 10 (Zn) - [ 2.241663071428580, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.241663071428580, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.241663071428580 ] - # 11 (Ga) - [ 3.062093261428570, -0.284675229999999, -0.284675229999999 ] - [ -0.284675229999999, 3.062093261428570, 0.284675229999999 ] - [ -0.284675229999999, 0.284675229999999, 3.062093261428570 ] - # 12 (Ga) - [ 3.062093261428570, 0.284675229999999, -0.284675229999999 ] - [ 0.284675229999999, 3.062093261428570, -0.284675229999999 ] - [ -0.284675229999999, -0.284675229999999, 3.062093261428570 ] - # 13 (Ga) - [ 3.062093261428570, 0.284675229999999, 0.284675229999999 ] - [ 0.284675229999999, 3.062093261428570, 0.284675229999999 ] - [ 0.284675229999999, 0.284675229999999, 3.062093261428570 ] - # 14 (Ga) - [ 3.062093261428570, -0.284675229999999, 0.284675229999999 ] - [ -0.284675229999999, 3.062093261428570, -0.284675229999999 ] - [ 0.284675229999999, -0.284675229999999, 3.062093261428570 ] dielectric_constant: - [ 4.188840940000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.188840940000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.188840940000003 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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