# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cca7c3d2-6291-4311-9600-ba1aad9a16a2/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 [Ab-initio phonon calculation for AsPO4 / Pnma (62) / materials id 8140](https://mdr.nims.go.jp/datasets/68fc02e3-5fa1-46cb-9572-6820395e9d79) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.367175780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.992288010000000, 0.000000000000000 ] # b - 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[ 0.015573480000000, 0.000000000000000, -1.238141740000000 ]- # 4 (O) - [ -2.030917960000000, 0.000000000000000, -0.406830630000000 ] - [ 0.000000000000000, -1.762725880000000, 0.000000000000000 ] - [ 0.015573480000000, 0.000000000000000, -1.238141740000000 ]- # 5 (O) - [ -1.309516180000000, 0.000000000000000, -0.593785270000000 ] - [ 0.000000000000000, -0.936140880000000, 0.000000000000000 ] - [ -0.878484800000000, 0.000000000000000, -3.061803700000000 ]- # 6 (O) - [ -1.309516180000000, 0.000000000000000, -0.593785270000000 ] - [ 0.000000000000000, -0.936140880000000, 0.000000000000000 ] - [ -0.878484800000000, 0.000000000000000, -3.061803700000000 ]- # 7 (O) - [ -1.309516180000000, 0.000000000000000, 0.593785270000000 ] - [ 0.000000000000000, -0.936140880000000, 0.000000000000000 ] - [ 0.878484800000000, 0.000000000000000, -3.061803700000000 ]- # 8 (O) - [ -1.309516180000000, 0.000000000000000, 0.593785270000000 ] - [ 0.000000000000000, -0.936140880000000, 0.000000000000000 ] - [ 0.878484800000000, 0.000000000000000, -3.061803700000000 ]- # 9 (O) - 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