# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c80b470-14e5-424c-be57-80e93352791f/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 Rb6Ti2O7 / P2_1/c (14) / materials id 770408](https://mdr.nims.go.jp/datasets/9121104d-e0b7-438b-9cd9-a5ff7b5ca165) ## 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: - [ 6.849964110000000, 0.000000000000000, -0.017963110000000 ] # a - [ 0.000000000000000, 9.606407780000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.375714615000000, 0.046300690000000, 0.798352730000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.875714615000000, 0.046300690000000, 0.798352730000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.375714615000000, 0.546300690000000, 0.798352730000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.875714615000000, 0.546300690000000, 0.798352730000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Rb) - [ 1.287934480000000, 0.091890870000000, -0.070259620000000 ] - [ 0.149684590000000, 1.119760070000000, -0.144768000000000 ] - [ -0.128551200000000, -0.176188890000000, 1.202057150000000 ]- # 2 (Rb) - [ 1.353643650000000, 0.136090710000000, -0.028596690000000 ] - [ 0.134259400000000, 1.148145870000000, 0.091182550000000 ] - [ 0.050415080000000, 0.086077250000000, 1.150431130000000 ]- # 3 (Rb) - [ 1.126118130000000, 0.070369860000000, 0.034885990000000 ] - [ 0.085534980000000, 1.402820490000000, -0.021795750000000 ] - [ 0.043272920000000, 0.034734220000000, 1.232419660000000 ]- # 4 (Rb) - [ 1.126118130000000, -0.070369860000000, 0.034885990000000 ] - [ -0.085534980000000, 1.402820490000000, 0.021795750000000 ] - [ 0.043272920000000, -0.034734220000000, 1.232419660000000 ]- # 5 (Rb) - [ 1.287934480000000, -0.091890870000000, -0.070259620000000 ] - [ -0.149684590000000, 1.119760070000000, 0.144768000000000 ] - [ -0.128551200000000, 0.176188890000000, 1.202057150000000 ]- # 6 (Rb) - [ 1.353643650000000, -0.136090710000000, -0.028596690000000 ] - [ -0.134259400000000, 1.148145870000000, -0.091182550000000 ] - [ 0.050415080000000, -0.086077250000000, 1.150431130000000 ]- # 7 (Rb) - [ 1.353643650000000, -0.136090710000000, -0.028596690000000 ] - [ -0.134259400000000, 1.148145870000000, -0.091182550000000 ] - [ 0.050415080000000, -0.086077250000000, 1.150431130000000 ]- # 8 (Rb) - [ 1.287934480000000, -0.091890870000000, -0.070259620000000 ] - [ -0.149684590000000, 1.119760070000000, 0.144768000000000 ] - [ -0.128551200000000, 0.176188890000000, 1.202057150000000 ]- # 9 (Rb) - [ 1.126118130000000, -0.070369860000000, 0.034885990000000 ] - [ -0.085534980000000, 1.402820490000000, 0.021795750000000 ] - [ 0.043272920000000, -0.034734220000000, 1.232419660000000 ]- # 10 (Rb) - [ 1.126118130000000, 0.070369860000000, 0.034885990000000 ] - [ 0.085534980000000, 1.402820490000000, -0.021795750000000 ] - [ 0.043272920000000, 0.034734220000000, 1.232419660000000 ]- # 11 (Rb) - [ 1.353643650000000, 0.136090710000000, -0.028596690000000 ] - [ 0.134259400000000, 1.148145870000000, 0.091182550000000 ] - [ 0.050415080000000, 0.086077250000000, 1.150431130000000 ]- # 12 (Rb) - [ 1.287934480000000, 0.091890870000000, -0.070259620000000 ] - [ 0.149684590000000, 1.119760070000000, -0.144768000000000 ] - [ -0.128551200000000, -0.176188890000000, 1.202057150000000 ]- # 13 (Ti) - [ 2.907607900000000, 0.029167540000000, 0.078158950000000 ] - [ 0.055324700000000, 2.888783710000000, 0.124695810000000 ] - [ 0.036142690000000, 0.127044150000000, 3.113462450000001 ]- # 14 (Ti) - [ 2.907607900000000, -0.029167540000000, 0.078158950000000 ] - [ -0.055324700000000, 2.888783710000000, -0.124695810000000 ] - [ 0.036142690000000, -0.127044150000000, 3.113462450000001 ]- # 15 (Ti) - [ 2.907607900000000, -0.029167540000000, 0.078158950000000 ] - [ -0.055324700000000, 2.888783710000000, -0.124695810000000 ] - [ 0.036142690000000, -0.127044150000000, 3.113462450000001 ]- # 16 (Ti) - [ 2.907607900000000, 0.029167540000000, 0.078158950000000 ] - [ 0.055324700000000, 2.888783710000000, 0.124695810000000 ] - [ 0.036142690000000, 0.127044150000000, 3.113462450000001 ]- # 17 (O) - [ -0.975870360000000, -0.504274700000000, -0.555382630000000 ] - [ -0.514944440000000, -2.725494590000000, -1.617164000000000 ] - [ -0.597758700000000, -1.571471170000000, -2.433218180000000 ]- # 18 (O) - [ -1.382013040000000, -0.119669710000000, 0.523854190000000 ] - [ -0.115040460000000, -1.445159760000000, 0.390869750000000 ] - [ 0.589103480000000, 0.427492210000000, -2.805466130000000 ]- # 19 (O) - [ -1.750002600000000, 0.641315670000000, -0.306923790000000 ] - [ 0.696131160000000, -2.421418770000000, 0.496574060000000 ] - [ -0.272092550000000, 0.392815590000000, -1.425308390000000 ]- # 20 (O) - [ -3.055353350000000, 0.303811250000000, 0.046572280000000 ] - [ 0.333413560000000, -1.330184300000000, 0.101120240000000 ] - [ -0.019411060000000, 0.093991340000000, -1.250986770000000 ]- # 21 (O) - [ -3.055353350000000, -0.303811250000000, 0.046572280000000 ] - [ -0.333413560000000, -1.330184300000000, -0.101120240000000 ] - [ -0.019411060000000, -0.093991340000000, -1.250986770000000 ]- # 22 (O) - [ -1.750002600000000, -0.641315670000000, -0.306923790000000 ] - [ -0.696131160000000, -2.421418770000000, -0.496574060000000 ] - [ -0.272092550000000, -0.392815590000000, -1.425308390000000 ]- # 23 (O) - [ -1.382013040000000, 0.119669710000000, 0.523854190000000 ] - [ 0.115040460000000, -1.445159760000000, -0.390869750000000 ] - [ 0.589103480000000, -0.427492210000000, -2.805466130000000 ]- # 24 (O) - [ -0.975870360000000, 0.504274700000000, -0.555382630000000 ] - [ 0.514944440000000, -2.725494590000000, 1.617164000000001 ] - [ -0.597758700000000, 1.571471169999999, -2.433218180000000 ]- # 25 (O) - [ -1.382013040000000, 0.119669710000000, 0.523854190000000 ] - [ 0.115040460000000, -1.445159760000000, -0.390869750000000 ] - [ 0.589103480000000, -0.427492210000000, -2.805466130000000 ]- # 26 (O) - [ -1.750002600000000, -0.641315670000000, -0.306923790000000 ] - [ -0.696131160000000, -2.421418770000000, -0.496574060000000 ] - [ -0.272092550000000, -0.392815590000000, -1.425308390000000 ]- # 27 (O) - [ -3.055353350000000, -0.303811250000000, 0.046572280000000 ] - [ -0.333413560000000, -1.330184300000000, -0.101120240000000 ] - [ -0.019411060000000, -0.093991340000000, -1.250986770000000 ]- # 28 (O) - [ -3.055353350000000, 0.303811250000000, 0.046572280000000 ] - [ 0.333413560000000, -1.330184300000000, 0.101120240000000 ] - [ -0.019411060000000, 0.093991340000000, -1.250986770000000 ]- # 29 (O) - 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