# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a5e1f29c-352d-4a39-8a54-54d8f623cd82/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 Zn4B6O13 / I-43m (217) / materials id 4812](https://mdr.nims.go.jp/datasets/cf3631e9-8fe8-4b03-8361-3fb8eb9e7459) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zn # 20 coordinates: [ 0.305206172772268, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.305206172772268, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305206172772268 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.694793827227732, 0.694793827227732, 0.694793827227732 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.133779294101862, 0.133779294101862 ] # a* - [ 0.133779294101862, 0.000000000000000, 0.133779294101862 ] # b* - [ 0.133779294101862, 0.133779294101862, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.474998329999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.474998329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.474998329999999 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: O # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: Zn # 39 coordinates: [ 0.347396913613866, 0.652603086386134, 0.652603086386134 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.652603086386134, 0.347396913613866, 0.652603086386134 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.152603086386134, 0.152603086386134, 0.847396913613866 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.347396913613866, 0.347396913613866, 0.347396913613866 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.847396913613866, 0.152603086386134, 0.152603086386134 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 44 coordinates: [ 0.152603086386134, 0.847396913613866, 0.152603086386134 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 45 coordinates: [ 0.652603086386134, 0.652603086386134, 0.347396913613866 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.847396913613866, 0.847396913613866, 0.847396913613866 ] mass: 65.380000 reduced_to: 42supercell: lattice: - [ 7.474998329999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.474998329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.474998329999999 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: O # 17 coordinates: [ 0.139994611874120, 0.585082171149535, 0.139994611874120 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.360005388125880, 0.914917828850465, 0.639994611874120 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.139994611874120, 0.414917828850465, 0.860005388125880 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.139994611874120, 0.860005388125880, 0.414917828850465 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.360005388125880, 0.360005388125880, 0.085082171149535 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.860005388125880, 0.585082171149535, 0.860005388125880 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.585082171149535, 0.139994611874120, 0.139994611874120 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.139994611874120, 0.139994611874120, 0.585082171149535 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.085082171149535, 0.360005388125880, 0.360005388125880 ] mass: 15.999400 reduced_to: 13 - symbol: O # 27 coordinates: [ 0.414917828850465, 0.860005388125880, 0.139994611874120 ] mass: 15.999400 reduced_to: 14 - symbol: O # 28 coordinates: [ 0.360005388125880, 0.639994611874120, 0.914917828850465 ] mass: 15.999400 reduced_to: 15 - symbol: O # 29 coordinates: [ 0.914917828850465, 0.639994611874120, 0.360005388125880 ] mass: 15.999400 reduced_to: 16 - symbol: O # 30 coordinates: [ 0.639994611874120, 0.085082171149535, 0.639994611874120 ] mass: 15.999400 reduced_to: 17 - symbol: O # 31 coordinates: [ 0.860005388125880, 0.414917828850465, 0.139994611874120 ] mass: 15.999400 reduced_to: 18 - symbol: O # 32 coordinates: [ 0.639994611874120, 0.914917828850465, 0.360005388125880 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.639994611874120, 0.360005388125880, 0.914917828850465 ] mass: 15.999400 reduced_to: 20 - symbol: O # 34 coordinates: [ 0.860005388125880, 0.860005388125880, 0.585082171149535 ] mass: 15.999400 reduced_to: 21 - symbol: O # 35 coordinates: [ 0.360005388125880, 0.085082171149535, 0.360005388125880 ] mass: 15.999400 reduced_to: 22 - symbol: O # 36 coordinates: [ 0.085082171149535, 0.639994611874120, 0.639994611874120 ] mass: 15.999400 reduced_to: 23 - symbol: O # 37 coordinates: [ 0.639994611874120, 0.639994611874120, 0.085082171149535 ] mass: 15.999400 reduced_to: 24 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: Zn # 39 coordinates: [ 0.347396913613866, 0.652603086386134, 0.652603086386134 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.652603086386134, 0.347396913613866, 0.652603086386134 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.152603086386134, 0.152603086386134, 0.847396913613866 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.347396913613866, 0.347396913613866, 0.347396913613866 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.847396913613866, 0.152603086386134, 0.152603086386134 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 44 coordinates: [ 0.152603086386134, 0.847396913613866, 0.152603086386134 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 45 coordinates: [ 0.652603086386134, 0.652603086386134, 0.347396913613866 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.847396913613866, 0.847396913613866, 0.847396913613866 ] mass: 65.380000 reduced_to: 42nac: born_effective_charge: - # 1 (B) - [ 2.420342901304345, 0.054431010000000, -0.000000000000000 ] - [ -0.054431010000000, 2.420342901304345, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.530434231304346 ] - # 2 (B) - [ 2.530434231304346, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.420342901304345, -0.054431010000000 ] - [ -0.000000000000000, 0.054431010000000, 2.420342901304345 ] - # 3 (B) - [ 2.530434231304346, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.420342901304345, 0.054431010000000 ] - [ -0.000000000000000, -0.054431010000000, 2.420342901304345 ] - # 4 (B) - [ 2.420342901304345, 0.000000000000000, -0.054431010000000 ] - [ 0.000000000000000, 2.530434231304346, 0.000000000000000 ] - [ 0.054431010000000, -0.000000000000000, 2.420342901304345 ] - # 5 (B) - [ 2.420342901304345, 0.000000000000000, 0.054431010000000 ] - [ 0.000000000000000, 2.530434231304346, 0.000000000000000 ] - [ -0.054431010000000, -0.000000000000000, 2.420342901304345 ] - # 6 (B) - [ 2.420342901304345, -0.054431010000000, -0.000000000000000 ] - [ 0.054431010000000, 2.420342901304345, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.530434231304346 ] - # 7 (O) - [ -1.732557818695651, 0.032000870000000, 0.032000870000000 ] - [ 0.085715840000000, -1.806514358695652, 0.687672530000000 ] - [ 0.085715840000000, 0.687672530000000, -1.806514358695652 ] - # 8 (O) - [ -1.732557818695651, -0.032000870000000, 0.032000870000000 ] - [ -0.085715840000000, -1.806514358695652, -0.687672530000000 ] - [ 0.085715840000000, -0.687672530000000, -1.806514358695652 ] - # 9 (O) - [ -1.806514358695652, -0.687672530000000, -0.085715840000000 ] - [ -0.687672530000000, -1.806514358695652, 0.085715840000000 ] - [ -0.032000870000000, 0.032000870000000, -1.732557818695651 ] - # 10 (O) - [ -1.732557818695651, 0.032000870000000, -0.032000870000000 ] - [ 0.085715840000000, -1.806514358695652, -0.687672530000000 ] - [ -0.085715840000000, -0.687672530000000, -1.806514358695652 ] - # 11 (O) - [ -1.806514358695652, -0.085715840000000, 0.687672530000000 ] - [ -0.032000870000000, -1.732557818695651, -0.032000870000000 ] - [ 0.687672530000000, -0.085715840000000, -1.806514358695652 ] - # 12 (O) - [ -1.806514358695652, -0.085715840000000, -0.687672530000000 ] - [ -0.032000870000000, -1.732557818695651, 0.032000870000000 ] - [ -0.687672530000000, 0.085715840000000, -1.806514358695652 ] - # 13 (O) - [ -1.806514358695652, 0.085715840000000, -0.687672530000000 ] - [ 0.032000870000000, -1.732557818695651, -0.032000870000000 ] - [ -0.687672530000000, -0.085715840000000, -1.806514358695652 ] - # 14 (O) - [ -1.806514358695652, -0.687672530000000, 0.085715840000000 ] - [ -0.687672530000000, -1.806514358695652, -0.085715840000000 ] - [ 0.032000870000000, -0.032000870000000, -1.732557818695651 ] - # 15 (O) - [ -1.806514358695652, 0.687672530000000, 0.085715840000000 ] - [ 0.687672530000000, -1.806514358695652, 0.085715840000000 ] - [ 0.032000870000000, 0.032000870000000, -1.732557818695651 ] - # 16 (O) - [ -1.806514358695652, 0.085715840000000, 0.687672530000000 ] - [ 0.032000870000000, -1.732557818695651, 0.032000870000000 ] - [ 0.687672530000000, 0.085715840000000, -1.806514358695652 ] - # 17 (O) - [ -1.732557818695651, -0.032000870000000, -0.032000870000000 ] - [ -0.085715840000000, -1.806514358695652, 0.687672530000000 ] - [ -0.085715840000000, 0.687672530000000, -1.806514358695652 ] - # 18 (O) - [ -1.806514358695652, 0.687672530000000, -0.085715840000000 ] - [ 0.687672530000000, -1.806514358695652, -0.085715840000000 ] - [ -0.032000870000000, -0.032000870000000, -1.732557818695651 ] - # 19 (O) - [ -1.847072568695652, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.847072568695652, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.847072568695652 ] - # 20 (Zn) - [ 2.121794661304349, -0.091472480000000, -0.091472480000000 ] - [ -0.091472480000000, 2.121794661304349, 0.091472480000000 ] - [ -0.091472480000000, 0.091472480000000, 2.121794661304349 ] - # 21 (Zn) - [ 2.121794661304349, -0.091472480000000, 0.091472480000000 ] - [ -0.091472480000000, 2.121794661304349, -0.091472480000000 ] - [ 0.091472480000000, -0.091472480000000, 2.121794661304349 ] - # 22 (Zn) - [ 2.121794661304349, 0.091472480000000, -0.091472480000000 ] - [ 0.091472480000000, 2.121794661304349, -0.091472480000000 ] - [ -0.091472480000000, -0.091472480000000, 2.121794661304349 ] - # 23 (Zn) - [ 2.121794661304349, 0.091472480000000, 0.091472480000000 ] - [ 0.091472480000000, 2.121794661304349, 0.091472480000000 ] - [ 0.091472480000000, 0.091472480000000, 2.121794661304349 ] dielectric_constant: - [ 3.294232020000000, 0.000000000000000, 0.000000000000000 ] - 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