# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/de2c53ff-c304-4e08-9793-ff1fbce5a464/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 YbCO3 / Pnma (62) / materials id 755213](https://mdr.nims.go.jp/datasets/12e45764-049a-4ae6-9f0b-725c8364e68e) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 1 ]primitive_cell: lattice: - [ 5.490236370000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 20 coordinates: [ 0.091025620000000, 0.480665190000000, 0.321454490000004 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.182141520438764, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206818422427914, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129739039691011 ] # c*unit_cell: lattice: - [ 5.490236370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.835159210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.707780190000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.760810720000002, 0.750000000000000, 0.415227529999998 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.739189279999998, 0.250000000000000, 0.915227529999998 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.260810720000002, 0.750000000000000, 0.084772470000002 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.239189279999998, 0.250000000000000, 0.584772470000002 ] mass: 173.054000 reduced_to: 4 - 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symbol: O # 73 coordinates: [ 0.045512810000000, 0.009667405000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.545512810000000, 0.009667405000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.045512810000000, 0.509667405000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.545512810000000, 0.509667405000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.045512810000000, 0.240332595000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.545512810000000, 0.240332595000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.045512810000000, 0.740332595000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.545512810000000, 0.740332595000000, 0.321454490000004 ] mass: 15.999400 reduced_to: 77nac: born_effective_charge: - # 1 (Yb) - 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