# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/923689cb-2186-41b4-ab2c-540836ffb5ee/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 LiRhO2 / Fd-3m (227) / materials id 14476](https://mdr.nims.go.jp/datasets/8636bc3a-3605-430c-8e5e-3b44dd505ce3) ## Fulltext phonopy: version: "2.24.2" 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: - 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symbol: O # 9 coordinates: [ 0.382860419999998, 0.382860419999998, 0.851418740000006 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.398581259999994, 0.867139580000002, 0.867139580000002 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.867139580000002, 0.867139580000002, 0.867139580000002 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.867139580000002, 0.398581259999994, 0.867139580000002 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 102.905500 reciprocal_lattice: # without 2pi - [ -0.118274376375583, 0.118274376375583, 0.118274376375583 ] # a* - [ 0.118274376375583, -0.118274376375583, 0.118274376375583 ] # b* - [ 0.118274376375583, 0.118274376375583, -0.118274376375583 ] # c*unit_cell: lattice: - [ 8.454916700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.454916700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.454916700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 2 - 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symbol: Rh # 49 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 50 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 50 - symbol: Rh # 51 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 51 - symbol: Rh # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 52 - symbol: Rh # 53 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 54 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 50 - symbol: Rh # 55 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 51 - symbol: Rh # 56 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 52 - symbol: Rh # 57 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 58 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 50 - symbol: Rh # 59 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 51 - symbol: Rh # 60 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 52 - symbol: Rh # 61 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 62 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 50 - symbol: Rh # 63 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 51 - symbol: Rh # 64 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 52nac: born_effective_charge: - # 1 (Li) - [ 1.412149330000003, 0.205853860000000, 0.205853860000000 ] - [ 0.205853860000000, 1.412149330000003, -0.205853860000000 ] - 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[ -0.657889290000000, -0.657889290000000, 2.641248410000003 ] dielectric_constant: - [ 7.155768439999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.155768439999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.155768439999995 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0225884637802280, 0.0152026630563241, -0.0125952506940199 ] - [ 0.0007693397059539, 0.0149952167751162, -0.0259721310308591 ] - [ -0.0054621870355571, -0.0278740314049404, 0.0096541641805486 ] - [ -0.0175083458598520, -0.0229420147196905, -0.0081927886493737 ] - [ 0.0270549627402613, -0.0077548690237464, 0.0103870591385440 ] - [ 0.0106292454673618, -0.0146019351633881, -0.0239541777207814 ] - [ -0.0058387123729317, 0.0220063497267231, -0.0195353528130753 ] - [ 0.0001595696402479, 0.0184982051828046, 0.0236175981535967 ] - [ -0.0081825538910709, 0.0161848301343377, 0.0238976376519177 ] - [ -0.0200642767916209, 0.0215980892668814, 0.0055630330620123 ] - [ -0.0160999264377118, -0.0205261651493063, 0.0148144832162202 ] - 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