# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99c9c8ff-41fe-463d-a9a5-3f9b5d35e02c/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 K3Nd(PO4)2 / P2_1/m (11) / materials id 17187](https://mdr.nims.go.jp/datasets/55d0c84e-07d4-41b0-bdd5-ac2bdabcf15f) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.477020010000000, 0.000000000000000, 0.016708430000000 ] # a - [ 0.000000000000000, 5.662337880000000, 0.000000000000000 ] # b - 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[ -0.729449300000000, -2.546608000000000, -0.863951840000000 ] - [ -0.478337020000000, -0.766941690000000, -1.816409860000000 ]- # 6 (O) - [ -1.499762540000000, 0.547825260000000, -0.408655340000000 ] - [ 0.729449300000000, -2.546608000000000, 0.863951840000000 ] - [ -0.478337020000000, 0.766941690000000, -1.816409860000000 ]- # 7 (O) - [ -1.499762540000000, -0.547825260000000, -0.408655340000000 ] - [ -0.729449300000000, -2.546608000000000, -0.863951840000000 ] - [ -0.478337020000000, -0.766941690000000, -1.816409860000000 ]- # 8 (O) - [ -1.499762540000000, 0.547825260000000, -0.408655340000000 ] - [ 0.729449300000000, -2.546608000000000, 0.863951840000000 ] - [ -0.478337020000000, 0.766941690000000, -1.816409860000000 ]- # 9 (O) - [ -1.779054330000000, 0.000000000000000, 0.161223860000000 ] - [ 0.000000000000000, -1.391168570000000, 0.000000000000000 ] - [ 0.261308560000000, 0.000000000000000, -1.764338890000000 ]- # 10 (O) - [ -1.779054330000000, 0.000000000000000, 0.161223860000000 ] - [ 0.000000000000000, -1.391168570000000, 0.000000000000000 ] - [ 0.261308560000000, 0.000000000000000, -1.764338890000001 ]- # 11 (O) - [ -1.549880990000000, 0.000000000000000, -0.229706570000000 ] - [ 0.000000000000000, -1.226871130000000, 0.000000000000000 ] - [ -0.055395010000000, 0.000000000000000, -2.232449220000000 ]- # 12 (O) - [ -1.549880990000000, 0.000000000000000, -0.229706570000000 ] - [ 0.000000000000000, -1.226871130000000, 0.000000000000000 ] - [ -0.055395010000000, 0.000000000000000, -2.232449220000000 ]- # 13 (O) - [ -1.447275860000000, 0.000000000000000, 0.532390640000000 ] - [ 0.000000000000000, -1.320104900000000, 0.000000000000000 ] - [ 0.618936830000000, 0.000000000000000, -2.915018980000000 ]- # 14 (O) - [ -1.447275860000000, 0.000000000000000, 0.532390640000000 ] - [ 0.000000000000000, -1.320104900000000, 0.000000000000000 ] - [ 0.618936830000000, 0.000000000000000, -2.915018980000000 ]- # 15 (O) - [ -2.391467220000000, 0.000000000000000, 0.033635400000000 ] - [ 0.000000000000000, -1.290695330000000, 0.000000000000000 ] - [ -0.028897090000000, 0.000000000000000, -1.343581960000000 ]- # 16 (O) - [ -2.391467220000000, 0.000000000000000, 0.033635400000000 ] - [ 0.000000000000000, -1.290695330000000, 0.000000000000000 ] - [ -0.028897090000000, 0.000000000000000, -1.343581960000000 ]- # 17 (P) - [ 3.265316390000001, 0.000000000000000, -0.002939010000000 ] - [ 0.000000000000000, 3.664142490000001, 0.000000000000000 ] - [ 0.115882900000000, 0.000000000000000, 3.653853290000000 ]- # 18 (P) - [ 3.265316390000001, 0.000000000000000, -0.002939010000000 ] - [ 0.000000000000000, 3.664142490000001, 0.000000000000000 ] - [ 0.115882900000000, 0.000000000000000, 3.653853290000001 ]- # 19 (P) - [ 2.412959960000000, 0.000000000000000, -0.018926090000000 ] - [ 0.000000000000000, 3.433460760000000, 0.000000000000000 ] - [ -0.342877840000000, 0.000000000000000, 3.254158050000000 ]- # 20 (P) - [ 2.412959960000000, 0.000000000000000, -0.018926090000000 ] - [ 0.000000000000000, 3.433460760000001, 0.000000000000000 ] - [ -0.342877840000000, 0.000000000000000, 3.254158050000001 ]- # 21 (K) - [ 1.394131320000000, 0.000000000000000, 0.042402420000000 ] - [ 0.000000000000000, 1.154421210000000, 0.000000000000000 ] - [ 0.031982510000000, 0.000000000000000, 1.153534720000000 ]- # 22 (K) - [ 1.410601530000000, 0.000000000000000, 0.089086740000000 ] - [ 0.000000000000000, 1.182097990000000, 0.000000000000000 ] - [ 0.072665260000000, 0.000000000000000, 1.209745980000000 ]- # 23 (K) - [ 1.194178540000000, 0.000000000000000, 0.007288220000000 ] - [ 0.000000000000000, 1.197249950000000, 0.000000000000000 ] - [ 0.035035130000000, 0.000000000000000, 1.218227330000000 ]- # 24 (K) - [ 1.394131320000000, 0.000000000000000, 0.042402420000000 ] - [ 0.000000000000000, 1.154421210000000, 0.000000000000000 ] - [ 0.031982510000000, 0.000000000000000, 1.153534720000000 ]- # 25 (K) - [ 1.194178540000000, 0.000000000000000, 0.007288220000000 ] - [ 0.000000000000000, 1.197249950000000, 0.000000000000000 ] - [ 0.035035130000000, 0.000000000000000, 1.218227330000000 ]- # 26 (K) - [ 1.410601530000000, 0.000000000000000, 0.089086740000000 ] - 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