# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/fb855897-3fe4-4b5d-b781-2a6a31fdef05/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 SrLa2O4 / Fd-3m (227) / materials id 754211](https://mdr.nims.go.jp/datasets/d88a8217-6bb5-4cb1-8866-6a6887602d0e) ## Fulltext phonopy: version: "2.44.0" 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, 5.119767019999999, 5.119767019999999 ] # a - [ 5.119767019999999, 0.000000000000000, 5.119767019999999 ] # b - [ 5.119767019999999, 5.119767019999999, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: La # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 138.905470 - symbol: O # 7 coordinates: [ 0.332220529123053, 0.889259823625649, 0.889259823625649 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.889259823625649, 0.889259823625649, 0.889259823625649 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.889259823625649, 0.332220529123053, 0.889259823625649 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.360740176374351, 0.360740176374351, 0.917779470876947 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.889259823625649, 0.889259823625649, 0.332220529123053 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.360740176374351, 0.917779470876947, 0.360740176374351 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.360740176374351, 0.360740176374351, 0.360740176374351 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.917779470876947, 0.360740176374351, 0.360740176374351 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.097660693943062, 0.097660693943062, 0.097660693943062 ] # a* - [ 0.097660693943062, -0.097660693943062, 0.097660693943062 ] # b* - [ 0.097660693943062, 0.097660693943062, -0.097660693943062 ] # c*unit_cell: lattice: - [ 10.239534039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.239534039999999, 0.000000000000000 ] # b - 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symbol: O # 54 coordinates: [ 0.639259823625649, 0.360740176374351, 0.639259823625649 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.860740176374351, 0.360740176374351, 0.860740176374351 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.360740176374351, 0.639259823625649, 0.639259823625649 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 10.239534039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.239534039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.239534039999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - 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symbol: O # 50 coordinates: [ 0.889259823625649, 0.889259823625649, 0.889259823625649 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.610740176374351, 0.889259823625649, 0.610740176374351 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.139259823625649, 0.639259823625649, 0.860740176374351 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.610740176374351, 0.610740176374351, 0.889259823625649 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.639259823625649, 0.360740176374351, 0.639259823625649 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.860740176374351, 0.360740176374351, 0.860740176374351 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.360740176374351, 0.639259823625649, 0.639259823625649 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Sr) - [ 2.510988371428584, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.510988371428584, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.510988371428584 ] - # 2 (Sr) - [ 2.510988371428584, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.510988371428584, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.510988371428584 ] - # 3 (La) - [ 3.795735231428571, 0.688626130000002, -0.688626130000002 ] - [ 0.688626130000002, 3.795735231428571, -0.688626130000002 ] - [ -0.688626130000002, -0.688626130000002, 3.795735231428571 ] - # 4 (La) - [ 3.795735231428571, -0.688626130000002, 0.688626130000002 ] - [ -0.688626130000002, 3.795735231428571, -0.688626130000002 ] - [ 0.688626130000002, -0.688626130000002, 3.795735231428571 ] - # 5 (La) - [ 3.795735231428571, 0.688626130000002, 0.688626130000002 ] - [ 0.688626130000002, 3.795735231428571, 0.688626130000002 ] - [ 0.688626130000002, 0.688626130000002, 3.795735231428571 ] - # 6 (La) - [ 3.795735231428571, -0.688626130000002, -0.688626130000002 ] - [ -0.688626130000002, 3.795735231428571, 0.688626130000002 ] - [ -0.688626130000002, 0.688626130000002, 3.795735231428571 ] - # 7 (O) - [ -2.525614708571431, -0.072791630000000, -0.072791630000000 ] - [ -0.072791630000000, -2.525614708571431, 0.072791630000000 ] - [ -0.072791630000000, 0.072791630000000, -2.525614708571431 ] - # 8 (O) - [ -2.525614708571431, 0.072791630000000, 0.072791630000000 ] - [ 0.072791630000000, -2.525614708571431, 0.072791630000000 ] - [ 0.072791630000000, 0.072791630000000, -2.525614708571431 ] - # 9 (O) - [ -2.525614708571431, -0.072791630000000, 0.072791630000000 ] - [ -0.072791630000000, -2.525614708571431, -0.072791630000000 ] - [ 0.072791630000000, -0.072791630000000, -2.525614708571431 ] - # 10 (O) - [ -2.525614708571431, 0.072791630000000, -0.072791630000000 ] - [ 0.072791630000000, -2.525614708571431, -0.072791630000000 ] - [ -0.072791630000000, -0.072791630000000, -2.525614708571431 ] - # 11 (O) - [ -2.525614708571431, 0.072791630000000, -0.072791630000000 ] - [ 0.072791630000000, -2.525614708571431, -0.072791630000000 ] - [ -0.072791630000000, -0.072791630000000, -2.525614708571431 ] - 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