# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/43206c2a-984a-459b-9a48-22480e5b1ce6/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 Ca(AsO3)2 / P-31m (162) / materials id 4555](https://mdr.nims.go.jp/datasets/0c41f504-e415-4585-8cee-5eadd79b5654) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-31m" number: 162 Hall_symbol: "-P 3 2"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.856679171574447, 0.000000000000000, 0.000000000000000 ] # a - [ -2.428339585787223, 4.206007540614233, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.071628820000000 ] # c points: - symbol: O # 1 coordinates: [ 0.376518813794321, 0.000000000000000, 0.295266582566249 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.623481186205679, 0.623481186205679, 0.295266582566249 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.376518813794321, 0.295266582566249 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.376518813794321, 0.376518813794321, 0.704733417433751 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.623481186205679, 0.704733417433751 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.623481186205679, 0.000000000000000, 0.704733417433751 ] mass: 15.999400 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: As # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.205902009309752, 0.118877580501670, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.237755161003340, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.197175312999345 ] # c*unit_cell: lattice: - [ 4.856679171574447, 0.000000000000000, 0.000000000000000 ] # a - [ -2.428339585787223, 4.206007540614233, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.071628820000000 ] # c points: - symbol: O # 1 coordinates: [ 0.376518813794321, 0.000000000000000, 0.295266582566249 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.623481186205679, 0.623481186205679, 0.295266582566249 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.376518813794321, 0.295266582566249 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.376518813794321, 0.376518813794321, 0.704733417433751 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.623481186205679, 0.704733417433751 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.623481186205679, 0.000000000000000, 0.704733417433751 ] mass: 15.999400 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 9supercell: lattice: - [ 9.713358343148894, 0.000000000000000, 0.000000000000000 ] # a - [ -4.856679171574446, 8.412015081228466, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.143257640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.188259406897161, 0.000000000000000, 0.147633291283124 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.688259406897160, 0.000000000000000, 0.147633291283124 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.188259406897161, 0.500000000000000, 0.147633291283124 ] mass: 15.999400 reduced_to: 1 - 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