# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/284faa7b-bf0d-465f-bd9c-19cb11a9cb78/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 K2NaTlO3 / P2_1/c (14) / materials id 560950](https://mdr.nims.go.jp/datasets/c7d12a4a-0e1c-4c1c-8d8e-6be8df2f16eb) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.376129320000000, 0.000000000000000, -0.037474160000000 ] # a - [ 0.000000000000000, 6.961009790000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.599035410000000, 0.698755125000000, 0.962798650000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.330730180000000, 0.093575770000000, -0.075742530000000 ] - [ 0.046722170000000, 1.029155200000000, 0.099914790000000 ] - [ 0.021240990000000, 0.147915510000000, 1.122152960000000 ]- # 2 (K) - [ 0.893005830000000, -0.007663580000000, -0.029016280000000 ] - [ 0.081514610000000, 1.205056920000000, 0.010587840000000 ] - [ -0.113623950000000, 0.100457790000000, 1.161433770000000 ]- # 3 (K) - [ 0.893005830000000, 0.007663580000000, -0.029016280000000 ] - [ -0.081514610000000, 1.205056920000000, -0.010587840000000 ] - [ -0.113623950000000, -0.100457790000000, 1.161433770000000 ]- # 4 (K) - [ 1.330730180000000, -0.093575770000000, -0.075742530000000 ] - [ -0.046722170000000, 1.029155200000000, -0.099914790000000 ] - [ 0.021240990000000, -0.147915510000000, 1.122152960000000 ]- # 5 (K) - [ 1.330730180000000, -0.093575770000000, -0.075742530000000 ] - [ -0.046722170000000, 1.029155200000000, -0.099914790000000 ] - [ 0.021240990000000, -0.147915510000000, 1.122152960000000 ]- # 6 (K) - [ 0.893005830000000, -0.007663580000000, -0.029016280000000 ] - [ 0.081514610000000, 1.205056920000000, 0.010587840000000 ] - [ -0.113623950000000, 0.100457790000000, 1.161433770000000 ]- # 7 (K) - [ 1.330730180000000, 0.093575770000000, -0.075742530000000 ] - [ 0.046722170000000, 1.029155200000000, 0.099914790000000 ] - [ 0.021240990000000, 0.147915510000000, 1.122152960000000 ]- # 8 (K) - [ 0.893005830000000, 0.007663580000000, -0.029016280000000 ] - [ -0.081514610000000, 1.205056920000000, -0.010587840000000 ] - [ -0.113623950000000, -0.100457790000000, 1.161433770000000 ]- # 9 (Na) - [ 1.099867900000000, -0.001821410000000, -0.016426430000000 ] - [ 0.173162690000000, 1.095810970000000, -0.009211010000000 ] - [ -0.004474800000000, 0.061410870000000, 1.058073660000000 ]- # 10 (Na) - [ 1.099867900000000, -0.001821410000000, -0.016426430000000 ] - [ 0.173162690000000, 1.095810970000000, -0.009211010000000 ] - [ -0.004474800000000, 0.061410870000000, 1.058073660000000 ]- # 11 (Na) - [ 1.099867900000000, 0.001821410000000, -0.016426430000000 ] - [ -0.173162690000000, 1.095810970000000, 0.009211010000000 ] - [ -0.004474800000000, -0.061410870000000, 1.058073660000000 ]- # 12 (Na) - [ 1.099867900000000, 0.001821410000000, -0.016426430000000 ] - [ -0.173162690000000, 1.095810970000000, 0.009211010000000 ] - [ -0.004474800000000, -0.061410870000000, 1.058073660000000 ]- # 13 (Tl) - [ 2.126702380000000, 0.597563180000000, 0.452946110000000 ] - [ 0.438403670000000, 2.451903590000000, -0.102316880000000 ] - [ 0.450096820000000, -0.048694200000000, 2.565870010000000 ]- # 14 (Tl) - [ 2.126702380000000, -0.597563180000000, 0.452946110000000 ] - [ -0.438403670000000, 2.451903590000000, 0.102316880000000 ] - [ 0.450096820000000, 0.048694200000000, 2.565870010000000 ]- # 15 (Tl) - [ 2.126702380000000, -0.597563180000000, 0.452946110000000 ] - [ -0.438403670000000, 2.451903590000000, 0.102316880000000 ] - [ 0.450096820000000, 0.048694200000000, 2.565870010000000 ]- # 16 (Tl) - [ 2.126702380000000, 0.597563180000000, 0.452946110000000 ] - [ 0.438403670000000, 2.451903590000000, -0.102316880000000 ] - [ 0.450096820000000, -0.048694200000000, 2.565870010000000 ]- # 17 (O) - [ -1.545601580000000, 0.023057470000000, -0.268328990000000 ] - [ -0.013528470000000, -1.616621260000000, 0.118647430000000 ] - [ -0.219425720000000, 0.367893880000000, -2.498040860000000 ]- # 18 (O) - [ -1.775958050000000, -0.470778820000000, 0.138356190000000 ] - [ -0.467823180000000, -2.345359150000000, 0.297086620000000 ] - [ -0.035107470000000, 0.055677090000000, -1.611806810000000 ]- # 19 (O) - [ -1.775958050000000, 0.470778820000000, 0.138356190000000 ] - [ 0.467823180000000, -2.345359150000000, -0.297086620000000 ] - [ -0.035107470000000, -0.055677090000000, -1.611806810000000 ]- # 20 (O) - [ -1.775958050000000, 0.470778820000000, 0.138356190000000 ] - [ 0.467823180000000, -2.345359150000000, -0.297086620000000 ] - [ -0.035107470000000, -0.055677090000000, -1.611806810000000 ]- # 21 (O) - [ -2.128746680000000, 0.156348010000000, -0.201788070000000 ] - [ 0.006335380000000, -1.819946250000000, 0.342642310000000 ] - [ -0.098705860000000, 0.376944170000000, -1.797682750000000 ]- # 22 (O) - [ -2.128746680000000, 0.156348010000000, -0.201788070000000 ] - [ 0.006335380000000, -1.819946250000000, 0.342642310000000 ] - [ -0.098705860000000, 0.376944170000000, -1.797682750000000 ]- # 23 (O) - [ -2.128746680000000, -0.156348010000000, -0.201788070000000 ] - [ -0.006335380000000, -1.819946250000000, -0.342642310000000 ] - [ -0.098705860000000, -0.376944170000000, -1.797682750000000 ]- # 24 (O) - [ -1.545601580000000, -0.023057470000000, -0.268328990000000 ] - [ 0.013528470000000, -1.616621260000000, -0.118647430000000 ] - [ -0.219425720000000, -0.367893880000000, -2.498040860000000 ]- # 25 (O) - [ -1.545601580000000, 0.023057470000000, -0.268328990000000 ] - [ -0.013528470000000, -1.616621260000000, 0.118647430000000 ] - 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