# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9d4c374f-cfcb-4c36-9c64-9960eaa9b36f/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 InPO4 / Pnma (62) / materials id 22569](https://mdr.nims.go.jp/datasets/b2e2d38c-baca-47bf-887b-7cd3f6c780e0) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.937808159999999, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.467323310000000, -0.705900490000000, -1.793453271666667 ] - # 9 (O) - [ -1.421891718333333, 0.000000000000000, -0.796397750000000 ] - [ 0.000000000000000, -1.575214820000000, 0.000000000000000 ] - [ -0.763031660000000, 0.000000000000000, -2.594286211666666 ] - # 10 (O) - [ -1.421891718333333, 0.000000000000000, 0.796397750000000 ] - [ 0.000000000000000, -1.575214820000000, 0.000000000000000 ] - [ 0.763031660000000, 0.000000000000000, -2.594286211666666 ] - # 11 (O) - [ -1.421891718333333, 0.000000000000000, -0.796397750000000 ] - [ 0.000000000000000, -1.575214820000000, 0.000000000000000 ] - [ -0.763031660000000, 0.000000000000000, -2.594286211666666 ] - # 12 (O) - [ -1.421891718333333, 0.000000000000000, 0.796397750000000 ] - [ 0.000000000000000, -1.575214820000000, 0.000000000000000 ] - [ 0.763031660000000, 0.000000000000000, -2.594286211666666 ] - # 13 (O) - [ -3.027895638333333, 0.000000000000000, -0.157911290000000 ] - [ 0.000000000000000, -1.655054730000000, 0.000000000000000 ] - [ 0.151116570000000, 0.000000000000000, -1.020183331666666 ] - # 14 (O) - [ -3.027895638333333, 0.000000000000000, 0.157911290000000 ] - [ 0.000000000000000, -1.655054730000000, 0.000000000000000 ] - [ -0.151116570000000, 0.000000000000000, -1.020183331666666 ] - # 15 (O) - [ -3.027895638333333, 0.000000000000000, -0.157911290000000 ] - [ 0.000000000000000, -1.655054730000000, 0.000000000000000 ] - [ 0.151116570000000, 0.000000000000000, -1.020183331666666 ] - # 16 (O) - [ -3.027895638333333, 0.000000000000000, 0.157911290000000 ] - [ 0.000000000000000, -1.655054730000000, 0.000000000000000 ] - [ -0.151116570000000, 0.000000000000000, -1.020183331666666 ] - # 17 (P) - [ 3.927959751666667, 0.000000000000000, -0.353389510000000 ] - [ 0.000000000000000, 3.235802669999999, 0.000000000000000 ] - [ 0.168014610000000, 0.000000000000000, 3.822989278333334 ] - # 18 (P) - [ 3.927959751666667, 0.000000000000000, 0.353389510000000 ] - [ 0.000000000000000, 3.235802669999999, 0.000000000000000 ] - [ -0.168014610000000, 0.000000000000000, 3.822989278333334 ] - # 19 (P) - [ 3.927959751666667, 0.000000000000000, -0.353389510000000 ] - [ 0.000000000000000, 3.235802669999999, 0.000000000000000 ] - [ 0.168014610000000, 0.000000000000000, 3.822989278333334 ] - # 20 (P) - [ 3.927959751666667, 0.000000000000000, 0.353389510000000 ] - [ 0.000000000000000, 3.235802669999999, 0.000000000000000 ] - [ -0.168014610000000, 0.000000000000000, 3.822989278333334 ] - # 21 (In) - [ 3.311841521666667, -0.218362660000000, 0.224704070000000 ] - [ 0.193640210000000, 3.669899080000000, 0.175729090000000 ] - [ -0.023348070000000, -0.333897570000000, 3.378386808333333 ] - # 22 (In) - [ 3.311841521666667, -0.218362660000000, -0.224704070000000 ] - [ 0.193640210000000, 3.669899080000000, -0.175729090000000 ] - [ 0.023348070000000, 0.333897570000000, 3.378386808333333 ] - # 23 (In) - [ 3.311841521666667, 0.218362660000000, 0.224704070000000 ] - [ -0.193640210000000, 3.669899080000000, -0.175729090000000 ] - [ -0.023348070000000, 0.333897570000000, 3.378386808333333 ] - # 24 (In) - [ 3.311841521666667, 0.218362660000000, -0.224704070000000 ] - [ -0.193640210000000, 3.669899080000000, 0.175729090000000 ] - [ 0.023348070000000, -0.333897570000000, 3.378386808333333 ] dielectric_constant: - [ 3.217806610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.258980280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.231873380000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0268631296226247, 0.0068533270380524, 0.0114631660280902 ] - [ -0.0090614390686374, -0.0099120531264419, 0.0268261351078378 ] - [ -0.0066301904554820, 0.0037234188251278, -0.0290202813007855 ] - [ -0.0029424001243972, 0.0008380286187243, 0.0298435921018591 ] - [ 0.0195359825965543, -0.0183141938934365, -0.0135253719365029 ] - [ -0.0248269204375584, -0.0072704959004623, 0.0151909154085100 ] - [ 0.0120483819592497, -0.0058287459962802, -0.0268488773000823 ] - [ -0.0273750821012364, 0.0076484107505005, 0.0095972231891414 ] - [ 0.0013284528036784, -0.0038344114096334, 0.0297242746301751 ] - 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