# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d0208f4-29bd-4486-9314-1a6a04ac78a4/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 K3La(AsO4)2 / P2_1 (4) / materials id 975577](https://mdr.nims.go.jp/datasets/e533303e-23de-4024-a42a-e6fb8447d1f5) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.662872860000000, 0.000000000000000, 0.019738750000000 ] # a - [ 0.000000000000000, 5.884073940000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.659590600000000, 0.505519295000000, 0.420553990000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.413741720000000, -0.038780420000000, 0.090363690000000 ] - [ -0.018191520000000, 1.174886870000000, 0.022705690000000 ] - [ 0.070875090000000, 0.024267610000000, 1.221145930000000 ]- # 2 (K) - [ 1.413741720000000, 0.038780420000000, 0.090363690000000 ] - [ 0.018191520000000, 1.174886870000000, -0.022705690000000 ] - [ 0.070875090000000, -0.024267610000000, 1.221145930000000 ]- # 3 (K) - [ 1.386990630000000, 0.020631410000000, 0.050301950000000 ] - [ 0.001818820000000, 1.161708730000000, -0.006484410000000 ] - [ 0.032458060000000, -0.000402640000000, 1.129598420000000 ]- # 4 (K) - [ 1.386990630000000, -0.020631410000000, 0.050301950000000 ] - [ -0.001818820000000, 1.161708730000000, 0.006484410000000 ] - [ 0.032458060000000, 0.000402640000000, 1.129598420000000 ]- # 5 (K) - [ 1.220820320000000, 0.004440630000000, 0.005300080000000 ] - [ 0.012666820000000, 1.172582320000000, 0.006796460000000 ] - [ 0.028048570000000, -0.008893310000000, 1.199963510000000 ]- # 6 (K) - [ 1.220820320000000, -0.004440630000000, 0.005300080000000 ] - [ -0.012666820000000, 1.172582320000000, -0.006796460000000 ] - [ 0.028048570000000, 0.008893310000000, 1.199963510000000 ]- # 7 (La) - [ 3.412743420000000, -0.083337400000000, 0.063519880000000 ] - [ 0.088629100000000, 4.553047730000000, -0.023729810000000 ] - [ 0.197746480000000, -0.038152300000000, 4.720297530000000 ]- # 8 (La) - [ 3.412743420000000, 0.083337400000000, 0.063519880000000 ] - [ -0.088629100000000, 4.553047730000000, 0.023729810000000 ] - [ 0.197746480000000, 0.038152300000000, 4.720297530000000 ]- # 9 (As) - [ 3.234527990000000, -0.030886960000000, 0.002481710000000 ] - [ 0.031517710000000, 3.596026920000000, 0.046323110000000 ] - [ 0.107475580000000, -0.019000780000000, 3.564581340000000 ]- # 10 (As) - [ 3.234527990000000, 0.030886960000000, 0.002481710000000 ] - [ -0.031517710000000, 3.596026920000000, -0.046323110000000 ] - 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