# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9cdcaac8-ef44-49ac-9bdf-65dff0dd7704/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 Rb3LuO3 / P2_1/c (14) / materials id 772821](https://mdr.nims.go.jp/datasets/f72b9326-18de-47dd-93f9-e75831bf2179) ## 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: - [ 7.689002990000000, 0.000000000000000, 0.024261140000000 ] # a - [ 0.000000000000000, 7.260077740000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.873877985000000, 0.675485730000000, 0.951823290000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.169839710000000, 0.056179800000000, -0.010256060000000 ] - [ 0.030855460000000, 1.136196650000000, 0.017316890000000 ] - [ -0.015050450000000, 0.010819510000000, 1.217234360000000 ]- # 2 (Rb) - [ 1.017726660000000, 0.005636860000000, -0.011765490000000 ] - [ 0.031019150000000, 1.251894920000000, -0.021270540000000 ] - [ -0.023872820000000, -0.007730590000000, 1.211159270000000 ]- # 3 (Rb) - [ 1.235753910000000, 0.081945870000000, -0.070136560000000 ] - [ 0.091214850000000, 1.083903280000000, 0.043711300000000 ] - [ -0.027006580000000, 0.071008400000000, 1.136516370000000 ]- # 4 (Rb) - [ 1.235753910000000, -0.081945870000000, -0.070136560000000 ] - [ -0.091214850000000, 1.083903280000000, -0.043711300000000 ] - [ -0.027006580000000, -0.071008400000000, 1.136516370000000 ]- # 5 (Rb) - [ 1.017726660000000, -0.005636860000000, -0.011765490000000 ] - [ -0.031019150000000, 1.251894920000000, 0.021270540000000 ] - [ -0.023872820000000, 0.007730590000000, 1.211159270000000 ]- # 6 (Rb) - [ 1.169839710000000, -0.056179800000000, -0.010256060000000 ] - [ -0.030855460000000, 1.136196650000000, -0.017316890000000 ] - [ -0.015050450000000, -0.010819510000000, 1.217234360000000 ]- # 7 (Rb) - [ 1.169839710000000, -0.056179800000000, -0.010256060000000 ] - [ -0.030855460000000, 1.136196650000000, -0.017316890000000 ] - [ -0.015050450000000, -0.010819510000000, 1.217234360000000 ]- # 8 (Rb) - [ 1.017726660000000, -0.005636860000000, -0.011765490000000 ] - [ -0.031019150000000, 1.251894920000000, 0.021270540000000 ] - [ -0.023872820000000, 0.007730590000000, 1.211159270000000 ]- # 9 (Rb) - [ 1.235753910000000, -0.081945870000000, -0.070136560000000 ] - [ -0.091214850000000, 1.083903280000000, -0.043711300000000 ] - [ -0.027006580000000, -0.071008400000000, 1.136516370000000 ]- # 10 (Rb) - [ 1.235753910000000, 0.081945870000000, -0.070136560000000 ] - [ 0.091214850000000, 1.083903280000000, 0.043711300000000 ] - [ -0.027006580000000, 0.071008400000000, 1.136516370000000 ]- # 11 (Rb) - [ 1.017726660000000, 0.005636860000000, -0.011765490000000 ] - [ 0.031019150000000, 1.251894920000000, -0.021270540000000 ] - [ -0.023872820000000, -0.007730590000000, 1.211159270000000 ]- # 12 (Rb) - [ 1.169839710000000, 0.056179800000000, -0.010256060000000 ] - [ 0.030855460000000, 1.136196650000000, 0.017316890000000 ] - [ -0.015050450000000, 0.010819510000000, 1.217234360000000 ]- # 13 (Lu) - [ 2.352489380000000, -0.416365320000000, 0.541002000000000 ] - [ -0.462547610000000, 2.375107980000000, 0.031905320000000 ] - [ 0.500077190000000, -0.005669850000000, 2.378772590000000 ]- # 14 (Lu) - [ 2.352489380000000, 0.416365320000000, 0.541002000000000 ] - [ 0.462547610000000, 2.375107980000000, -0.031905320000000 ] - [ 0.500077190000000, 0.005669850000000, 2.378772590000000 ]- # 15 (Lu) - [ 2.352489380000000, 0.416365320000000, 0.541002000000000 ] - [ 0.462547610000000, 2.375107980000000, -0.031905320000000 ] - [ 0.500077190000000, 0.005669850000000, 2.378772590000000 ]- # 16 (Lu) - [ 2.352489380000000, -0.416365320000000, 0.541002000000000 ] - [ -0.462547610000000, 2.375107980000000, 0.031905320000000 ] - [ 0.500077190000000, -0.005669850000000, 2.378772590000000 ]- # 17 (O) - [ -1.696831100000000, 0.381662760000000, 0.162488080000000 ] - [ 0.350185140000000, -2.562821820000000, -0.108202040000000 ] - [ 0.103060950000000, -0.068342400000000, -1.663490060000000 ]- # 18 (O) - [ -2.187524710000000, 0.239441150000000, -0.148447840000000 ] - [ 0.238930980000000, -1.473211870000000, 0.423595560000000 ] - [ -0.075912160000000, 0.440749430000000, -1.997031890000000 ]- # 19 (O) - [ -1.891453830000000, -0.358675210000000, -0.462884110000000 ] - [ -0.326013550000000, -1.811069150000000, -0.322107990000000 ] - [ -0.461296130000000, -0.380661970000000, -2.283160660000000 ]- # 20 (O) - [ -1.891453830000000, 0.358675210000000, -0.462884110000000 ] - [ 0.326013550000000, -1.811069150000000, 0.322107990000000 ] - [ -0.461296130000000, 0.380661970000000, -2.283160660000000 ]- # 21 (O) - [ -2.187524710000000, -0.239441150000000, -0.148447840000000 ] - [ -0.238930980000000, -1.473211870000000, -0.423595560000000 ] - [ -0.075912160000000, -0.440749430000000, -1.997031890000000 ]- # 22 (O) - [ -1.696831100000000, -0.381662760000000, 0.162488080000000 ] - [ -0.350185140000000, -2.562821820000000, 0.108202040000000 ] - [ 0.103060950000000, 0.068342400000000, -1.663490060000000 ]- # 23 (O) - [ -1.696831100000000, -0.381662760000000, 0.162488080000000 ] - [ -0.350185140000000, -2.562821820000000, 0.108202040000000 ] - [ 0.103060950000000, 0.068342400000000, -1.663490060000000 ]- # 24 (O) - [ -2.187524710000000, -0.239441150000000, -0.148447840000000 ] - [ -0.238930980000000, -1.473211870000000, -0.423595560000000 ] - [ -0.075912160000000, -0.440749430000000, -1.997031890000000 ]- # 25 (O) - [ -1.891453830000000, 0.358675210000000, -0.462884110000000 ] - [ 0.326013550000000, -1.811069150000000, 0.322107990000000 ] - [ -0.461296130000000, 0.380661970000000, -2.283160660000000 ]- # 26 (O) - [ -1.891453830000000, -0.358675210000000, -0.462884110000000 ] - [ -0.326013550000000, -1.811069150000000, -0.322107990000000 ] - [ -0.461296130000000, -0.380661970000000, -2.283160660000000 ]- # 27 (O) - [ -2.187524710000000, 0.239441150000000, -0.148447840000000 ] - [ 0.238930980000000, -1.473211870000000, 0.423595560000000 ] - [ -0.075912160000000, 0.440749430000000, -1.997031890000000 ]- # 28 (O) - [ -1.696831100000000, 0.381662760000000, 0.162488080000000 ] - [ 0.350185140000000, -2.562821820000000, -0.108202040000000 ] - [ 0.103060950000000, -0.068342400000000, -1.663490060000000 ]dielectric_constant: - [ 3.067650300000000, 0.000000000000000, 0.055786710000000 ] - [ 0.000000000000000, 3.077085330000000, 0.000000000000000 ] - [ 0.055088370000000, 0.000000000000000, 3.130919900000000 ]displacements:- atom: 1 displacement: [ 0.0099999502206628, 0.0000000000000000, 0.0000315528804725 ] forces: - [ -0.0254045800000000, -0.0051009400000000, 0.0011914400000000 ] - 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