# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63a72c2d-1e0d-4d4d-a0bd-f254162ba4bd/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 Rb3TlO3 / P2_1/c (14) / materials id 28380](https://mdr.nims.go.jp/datasets/b486d11f-be96-42fe-9e3f-24b623149425) ## 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: - [ 7.838365270000000, 0.000000000000000, 0.021504110000000 ] # a - [ 0.000000000000000, 7.150173290000000, 0.000000000000000 ] # b - 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symbol: Tl # 110 coordinates: [ 0.917291055000000, 0.046985065000000, 0.930283760000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.417291055000000, 0.546985065000000, 0.930283760000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 112 coordinates: [ 0.917291055000000, 0.546985065000000, 0.930283760000000 ] mass: 204.383300 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.977734670000000, -0.274810330000000, -0.557150190000000 ] - [ -0.184054290000000, -1.924865820000000, -0.226110120000000 ] - [ -0.508717340000000, -0.328994270000000, -2.105173770000000 ]- # 2 (O) - [ -2.142178170000000, 0.250148340000000, -0.069086810000000 ] - [ 0.073579270000000, -1.636813850000000, 0.327933200000000 ] - [ -0.038085120000000, 0.251454720000000, -2.071432920000000 ]- # 3 (O) - [ -2.142178170000000, -0.250148340000000, -0.069086810000000 ] - [ -0.073579270000000, -1.636813850000000, -0.327933200000000 ] - [ -0.038085120000000, -0.251454720000000, -2.071432920000000 ]- # 4 (O) - [ -1.732197510000000, 0.384911070000000, 0.028358810000000 ] - [ 0.404109650000000, -2.515901590000000, -0.152635450000000 ] - [ -0.066038250000000, -0.073418330000000, -1.641890480000000 ]- # 5 (O) - [ -1.732197510000000, -0.384911070000000, 0.028358810000000 ] - [ -0.404109650000000, -2.515901590000000, 0.152635450000000 ] - [ -0.066038250000000, 0.073418330000000, -1.641890480000000 ]- # 6 (O) - [ -1.732197510000000, 0.384911070000000, 0.028358810000000 ] - [ 0.404109650000000, -2.515901590000000, -0.152635450000000 ] - [ -0.066038250000000, -0.073418330000000, -1.641890480000000 ]- # 7 (O) - [ -1.732197510000000, -0.384911070000000, 0.028358810000000 ] - [ -0.404109650000000, -2.515901590000000, 0.152635450000000 ] - [ -0.066038250000000, 0.073418330000000, -1.641890480000000 ]- # 8 (O) - [ -1.977734670000000, 0.274810330000000, -0.557150190000000 ] - [ 0.184054290000000, -1.924865820000000, 0.226110120000000 ] - [ -0.508717340000000, 0.328994270000000, -2.105173770000000 ]- # 9 (O) - [ -2.142178170000000, 0.250148340000000, -0.069086810000000 ] - [ 0.073579270000000, -1.636813850000000, 0.327933200000000 ] - [ -0.038085120000000, 0.251454720000000, -2.071432920000000 ]- # 10 (O) - [ -1.977734670000000, -0.274810330000000, -0.557150190000000 ] - [ -0.184054290000000, -1.924865820000000, -0.226110120000000 ] - [ -0.508717340000000, -0.328994270000000, -2.105173770000000 ]- # 11 (O) - [ -1.977734670000000, 0.274810330000000, -0.557150190000000 ] - [ 0.184054290000000, -1.924865820000000, 0.226110120000000 ] - [ -0.508717340000000, 0.328994270000000, -2.105173770000000 ]- # 12 (O) - [ -2.142178170000000, -0.250148340000000, -0.069086810000000 ] - [ -0.073579270000000, -1.636813850000000, -0.327933200000000 ] - [ -0.038085120000000, -0.251454720000000, -2.071432920000000 ]- # 13 (Rb) - [ 0.924357890000000, 0.007019440000000, -0.021503980000000 ] - [ -0.084138840000000, 1.295097930000000, -0.008604770000000 ] - [ -0.023706900000000, -0.104123090000000, 1.233294590000000 ]- # 14 (Rb) - [ 0.924357890000000, -0.007019440000000, -0.021503980000000 ] - [ 0.084138840000000, 1.295097930000000, 0.008604770000000 ] - [ -0.023706900000000, 0.104123090000000, 1.233294590000000 ]- # 15 (Rb) - [ 1.267367000000000, -0.067323250000000, 0.035164960000000 ] - [ 0.021773730000000, 1.229422160000000, 0.021109990000000 ] - [ -0.041428020000000, 0.037660290000000, 1.211632810000000 ]- # 16 (Rb) - [ 1.339893350000000, -0.064684700000000, -0.106275030000000 ] - [ -0.081267020000000, 1.058276250000000, -0.100394780000000 ] - [ 0.004033140000000, -0.145990210000000, 1.193133950000000 ]- # 17 (Rb) - [ 1.339893350000000, 0.064684700000000, -0.106275030000000 ] - [ 0.081267020000000, 1.058276250000000, 0.100394780000000 ] - [ 0.004033140000000, 0.145990210000000, 1.193133950000000 ]- # 18 (Rb) - [ 1.339893350000000, -0.064684700000000, -0.106275030000000 ] - [ -0.081267020000000, 1.058276250000000, -0.100394780000000 ] - [ 0.004033140000000, -0.145990210000000, 1.193133950000000 ]- # 19 (Rb) - [ 1.339893350000000, 0.064684700000000, -0.106275030000000 ] - [ 0.081267020000000, 1.058276250000000, 0.100394780000000 ] - [ 0.004033140000000, 0.145990210000000, 1.193133950000000 ]- # 20 (Rb) - [ 1.267367000000000, 0.067323250000000, 0.035164960000000 ] - [ -0.021773730000000, 1.229422160000000, -0.021109990000000 ] - [ -0.041428020000000, -0.037660290000000, 1.211632810000000 ]- # 21 (Rb) - [ 1.267367000000000, -0.067323250000000, 0.035164960000000 ] - [ 0.021773730000000, 1.229422160000000, 0.021109990000000 ] - [ -0.041428020000000, 0.037660290000000, 1.211632810000000 ]- # 22 (Rb) - [ 1.267367000000000, 0.067323250000000, 0.035164960000000 ] - [ -0.021773730000000, 1.229422160000000, -0.021109990000000 ] - [ -0.041428020000000, -0.037660290000000, 1.211632810000000 ]- # 23 (Rb) - [ 0.924357890000000, -0.007019440000000, -0.021503980000000 ] - [ 0.084138840000000, 1.295097930000000, 0.008604770000000 ] - [ -0.023706900000000, 0.104123090000000, 1.233294590000000 ]- # 24 (Rb) - [ 0.924357890000000, 0.007019440000000, -0.021503980000000 ] - [ -0.084138840000000, 1.295097930000000, -0.008604770000000 ] - [ -0.023706900000000, -0.104123090000000, 1.233294590000000 ]- # 25 (Tl) - [ 2.320492110000000, 0.455765180000000, 0.690492240000000 ] - [ 0.455974750000000, 2.494784920000000, -0.138269410000000 ] - [ 0.673942500000000, -0.192651620000000, 2.180435840000000 ]- # 26 (Tl) - [ 2.320492110000000, 0.455765180000000, 0.690492240000000 ] - [ 0.455974750000000, 2.494784920000000, -0.138269410000000 ] - [ 0.673942500000000, -0.192651620000000, 2.180435840000000 ]- # 27 (Tl) - [ 2.320492110000000, -0.455765180000000, 0.690492240000000 ] - [ -0.455974750000000, 2.494784920000000, 0.138269410000000 ] - [ 0.673942500000000, 0.192651620000000, 2.180435840000000 ]- # 28 (Tl) - [ 2.320492110000000, -0.455765180000000, 0.690492240000000 ] - [ -0.455974750000000, 2.494784920000000, 0.138269410000000 ] - [ 0.673942500000000, 0.192651620000000, 2.180435840000000 ]dielectric_constant: - [ 3.526563750000000, 0.000000000000000, 0.192041220000000 ] - 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