# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/53c54b74-d9f9-43b6-96a9-9b4236ada5f6/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 Sr2HfO4 / Pbam (55) / materials id 752537](https://mdr.nims.go.jp/datasets/9155da1a-4790-4cc3-84cb-ce1806f055ee) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"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, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.013845480000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 103 coordinates: [ 0.393747267395367, 0.045856711330059, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.893747267395367, 0.045856711330059, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.434236197350460, 0.814450864475306, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.934236197350460, 0.814450864475306, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.434236197350460, 0.814450864475306, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.934236197350460, 0.814450864475306, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.434236197350460, 0.814450864475306, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.934236197350460, 0.814450864475306, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.434236197350460, 0.814450864475306, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.934236197350460, 0.814450864475306, 0.750000000000000 ] mass: 15.999400 reduced_to: 105nac: born_effective_charge: - # 1 (Sr) - [ 2.846365771428571, -0.258657560000000, 0.000000000000000 ] - [ -0.435466190000000, 2.351650540000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240300162857143 ] - # 2 (Sr) - [ 2.846365771428571, 0.258657560000000, 0.000000000000000 ] - [ 0.435466190000000, 2.351650540000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240300162857143 ] - # 3 (Sr) - [ 2.846365771428571, 0.258657560000000, 0.000000000000000 ] - [ 0.435466190000000, 2.351650540000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240300162857143 ] - # 4 (Sr) - [ 2.846365771428571, -0.258657560000000, 0.000000000000000 ] - [ -0.435466190000000, 2.351650540000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240300162857143 ] - # 5 (Hf) - [ 3.567938911428572, 0.386641200000000, 0.000000000000000 ] - 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atom: 109 pair_distance: 6.52501535 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10529, 10530, 10531, 10532, 10533, 10534 ] - atom: 110 pair_distance: 5.59413265 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10535, 10536, 10537, 10538, 10539, 10540 ] - 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