# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/187c7218-010a-4905-a1f0-41862e933b1d/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 / Cmcm (63) / materials id 22968](https://mdr.nims.go.jp/datasets/da5b72e2-42b1-4bd1-826b-f2db1afa0cc7) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.541769315000001, -3.214348555000000, 0.000000000000000 ] # a - 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symbol: Cl # 85 coordinates: [ 0.250000000000000, 0.332099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.750000000000000, 0.332099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.250000000000000, 0.832099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.750000000000000, 0.832099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.000000000000000, 0.417900160000002, 0.750000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 90 coordinates: [ 0.500000000000000, 0.417900160000002, 0.750000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 91 coordinates: [ 0.000000000000000, 0.917900160000002, 0.750000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 92 coordinates: [ 0.500000000000000, 0.917900160000002, 0.750000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 93 coordinates: [ 0.000000000000000, 0.082099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.500000000000000, 0.082099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.000000000000000, 0.582099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.500000000000000, 0.582099839999998, 0.250000000000000 ] mass: 35.453000 reduced_to: 85nac: born_effective_charge: - # 1 (O) - [ -1.421299696666666, 0.456639680000000, 0.000000000000000 ] - [ 0.441656560000000, -1.080274970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.670763628333333 ] - # 2 (O) - [ -1.421299696666666, 0.456639680000000, 0.000000000000000 ] - [ 0.441656560000000, -1.080274970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.670763628333333 ] - # 3 (O) - [ -1.421299696666666, -0.456639680000000, 0.000000000000000 ] - [ -0.441656560000000, -1.080274970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.670763628333333 ] - # 4 (O) - [ -1.421299696666666, -0.456639680000000, 0.000000000000000 ] - [ -0.441656560000000, -1.080274970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.670763628333333 ] - # 5 (O) - [ -0.676517856666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.133917220000000, 0.465653900000000 ] - [ 0.000000000000000, 0.537458630000000, -1.518053858333333 ] - # 6 (O) - [ -0.676517856666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.133917220000000, -0.465653900000000 ] - [ 0.000000000000000, -0.537458630000000, -1.518053858333333 ] - # 7 (O) - [ -0.676517856666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.133917220000000, -0.465653900000000 ] - [ 0.000000000000000, -0.537458630000000, -1.518053858333333 ] - # 8 (O) - [ -0.676517856666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.133917220000000, 0.465653900000000 ] - [ 0.000000000000000, 0.537458630000000, -1.518053858333333 ] - # 9 (Na) - 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