# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fa836d9-0193-4479-ab05-83f8fe487337/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 Rb3TmO3 / P2_1/c (14) / materials id 752406](https://mdr.nims.go.jp/datasets/61af82e4-6e6d-46f1-bfd8-16c230ca2a3b) ## 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: - [ 7.712552510000000, 0.000000000000000, 0.025469470000000 ] # a - [ 0.000000000000000, 7.288252090000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.872735340000000, 0.677045825000000, 0.950039760000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.177190530000000, 0.057144530000000, -0.008534000000000 ] - [ 0.032422670000000, 1.137057230000000, 0.022870730000000 ] - [ -0.013703840000000, 0.017535600000000, 1.223909090000000 ]- # 2 (Rb) - [ 1.028106760000000, 0.006553170000000, -0.012500810000000 ] - [ 0.032120440000000, 1.266827000000000, -0.023140340000000 ] - [ -0.028240800000000, -0.007444240000000, 1.213292230000000 ]- # 3 (Rb) - [ 1.251201740000000, 0.083512110000000, -0.063942990000000 ] - [ 0.089795150000000, 1.090267330000000, 0.041891430000000 ] - [ -0.021073420000000, 0.073081270000000, 1.135630650000000 ]- # 4 (Rb) - [ 1.251201740000000, -0.083512110000000, -0.063942990000000 ] - [ -0.089795150000000, 1.090267330000000, -0.041891430000000 ] - [ -0.021073420000000, -0.073081270000000, 1.135630650000000 ]- # 5 (Rb) - [ 1.028106760000000, -0.006553170000000, -0.012500810000000 ] - [ -0.032120440000000, 1.266827000000000, 0.023140340000000 ] - [ -0.028240800000000, 0.007444240000000, 1.213292230000000 ]- # 6 (Rb) - [ 1.177190530000000, -0.057144530000000, -0.008534000000000 ] - [ -0.032422670000000, 1.137057230000000, -0.022870730000000 ] - [ -0.013703840000000, -0.017535600000000, 1.223909090000000 ]- # 7 (Rb) - [ 1.177190530000000, -0.057144530000000, -0.008534000000000 ] - [ -0.032422670000000, 1.137057230000000, -0.022870730000000 ] - [ -0.013703840000000, -0.017535600000000, 1.223909090000000 ]- # 8 (Rb) - [ 1.028106760000000, -0.006553170000000, -0.012500810000000 ] - [ -0.032120440000000, 1.266827000000000, 0.023140340000000 ] - [ -0.028240800000000, 0.007444240000000, 1.213292230000000 ]- # 9 (Rb) - [ 1.251201740000000, -0.083512110000000, -0.063942990000000 ] - [ -0.089795150000000, 1.090267330000000, -0.041891430000000 ] - [ -0.021073420000000, -0.073081270000000, 1.135630650000000 ]- # 10 (Rb) - [ 1.251201740000000, 0.083512110000000, -0.063942990000000 ] - [ 0.089795150000000, 1.090267330000000, 0.041891430000000 ] - [ -0.021073420000000, 0.073081270000000, 1.135630650000000 ]- # 11 (Rb) - [ 1.028106760000000, 0.006553170000000, -0.012500810000000 ] - [ 0.032120440000000, 1.266827000000000, -0.023140340000000 ] - [ -0.028240800000000, -0.007444240000000, 1.213292230000000 ]- # 12 (Rb) - [ 1.177190530000000, 0.057144530000000, -0.008534000000000 ] - [ 0.032422670000000, 1.137057230000000, 0.022870730000000 ] - [ -0.013703840000000, 0.017535600000000, 1.223909090000000 ]- # 13 (Tm) - [ 2.417285210000000, -0.432671470000000, 0.556707280000000 ] - [ -0.485253430000000, 2.446573210000000, 0.040402880000000 ] - [ 0.515643820000000, -0.001634920000000, 2.440272550000000 ]- # 14 (Tm) - [ 2.417285210000000, 0.432671470000000, 0.556707280000000 ] - [ 0.485253430000000, 2.446573210000000, -0.040402880000000 ] - [ 0.515643820000000, 0.001634920000000, 2.440272550000000 ]- # 15 (Tm) - [ 2.417285210000000, 0.432671470000000, 0.556707280000000 ] - [ 0.485253430000000, 2.446573210000000, -0.040402880000000 ] - [ 0.515643820000000, 0.001634920000000, 2.440272550000000 ]- # 16 (Tm) - [ 2.417285210000000, -0.432671470000000, 0.556707280000000 ] - [ -0.485253430000000, 2.446573210000000, 0.040402880000000 ] - [ 0.515643820000000, -0.001634920000000, 2.440272550000000 ]- # 17 (O) - [ -1.741562590000000, 0.404429140000000, 0.165571600000000 ] - [ 0.373024240000000, -2.626108890000000, -0.098993930000000 ] - [ 0.108442970000000, -0.065489080000000, -1.679878550000000 ]- # 18 (O) - [ -2.204111510000000, 0.255913530000000, -0.156596750000000 ] - [ 0.247905450000000, -1.472376700000000, 0.435285990000000 ] - [ -0.086614390000000, 0.460492390000000, -2.021360280000000 ]- # 19 (O) - [ -1.928110150000000, -0.373678290000000, -0.480704330000000 ] - [ -0.342291160000000, -1.842239160000000, -0.338907110000000 ] - [ -0.474454350000000, -0.404260660000000, -2.311865670000000 ]- # 20 (O) - [ -1.928110150000000, 0.373678290000000, -0.480704330000000 ] - [ 0.342291160000000, -1.842239160000000, 0.338907110000000 ] - [ -0.474454350000000, 0.404260660000000, -2.311865670000000 ]- # 21 (O) - [ -2.204111510000000, -0.255913530000000, -0.156596750000000 ] - [ -0.247905450000000, -1.472376700000000, -0.435285990000000 ] - [ -0.086614390000000, -0.460492390000000, -2.021360280000000 ]- # 22 (O) - [ -1.741562590000000, -0.404429140000000, 0.165571600000000 ] - [ -0.373024240000000, -2.626108890000000, 0.098993930000000 ] - [ 0.108442970000000, 0.065489080000000, -1.679878550000000 ]- # 23 (O) - [ -1.741562590000000, -0.404429140000000, 0.165571600000000 ] - [ -0.373024240000000, -2.626108890000000, 0.098993930000000 ] - [ 0.108442970000000, 0.065489080000000, -1.679878550000000 ]- # 24 (O) - [ -2.204111510000000, -0.255913530000000, -0.156596750000000 ] - [ -0.247905450000000, -1.472376700000000, -0.435285990000000 ] - [ -0.086614390000000, -0.460492390000000, -2.021360280000000 ]- # 25 (O) - [ -1.928110150000000, 0.373678290000000, -0.480704330000000 ] - [ 0.342291160000000, -1.842239160000000, 0.338907110000000 ] - [ -0.474454350000000, 0.404260660000000, -2.311865670000000 ]- # 26 (O) - [ -1.928110150000000, -0.373678290000000, -0.480704330000000 ] - [ -0.342291160000000, -1.842239160000000, -0.338907110000000 ] - [ -0.474454350000000, -0.404260660000000, -2.311865670000000 ]- # 27 (O) - [ -2.204111510000000, 0.255913530000000, -0.156596750000000 ] - [ 0.247905450000000, -1.472376700000000, 0.435285990000000 ] - [ -0.086614390000000, 0.460492390000000, -2.021360280000000 ]- # 28 (O) - [ -1.741562590000000, 0.404429140000000, 0.165571600000000 ] - [ 0.373024240000000, -2.626108890000000, -0.098993930000000 ] - [ 0.108442970000000, -0.065489080000000, -1.679878550000000 ]dielectric_constant: - [ 3.085870070000000, 0.000000000000000, 0.064074100000000 ] - [ 0.000000000000000, 3.096712120000000, 0.000000000000000 ] - [ 0.064069960000000, 0.000000000000000, 3.147546580000000 ]displacements:- atom: 1 displacement: [ 0.0099999454732014, 0.0000000000000000, 0.0000330232190836 ] forces: - [ -0.0250098300000000, -0.0047135700000000, 0.0009688600000000 ] - 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