# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/45030b09-3b2d-421a-bb0f-cde92ae9a1b4/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 NaClO4 / I-42m (121) / materials id 38103](https://mdr.nims.go.jp/datasets/08b540a6-6d79-48b0-afcf-aa405c30c9b2) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.496865354999999, 2.496865354999999, 3.203830310000000 ] # a - [ 2.496865354999999, -2.496865354999999, 3.203830310000000 ] # b - [ 2.496865354999999, 2.496865354999999, -3.203830310000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: O # 3 coordinates: [ 0.034221300000001, 0.034221300000001, 0.334266180000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.965778699999999, 0.300044879999999, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.300044879999999, 0.965778699999999, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.699955120000001, 0.699955120000001, 0.665733820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.200251086426725, 0.156063196742776 ] # a* - [ 0.200251086426725, 0.000000000000000, 0.156063196742776 ] # b* - [ 0.200251086426725, 0.200251086426725, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.993730709999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.993730709999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.407660620000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.167133090000000, 0.167133090000000, 0.867088210000001 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.667133090000000, 0.332866910000000, 0.632911789999999 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.332866910000000, 0.667133090000000, 0.632911789999999 ] mass: 15.999400 reduced_to: 7 - 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