# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25beb8d2-6650-444d-9bcd-1f93d1e51b9d/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 Rb3SbO3 / P2_13 (198) / materials id 768232](https://mdr.nims.go.jp/datasets/0a95a7af-0928-4d18-983b-d331c3b0ae79) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.760723060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.760723060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.760723060000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.021853020000000, 0.021853020000000, 0.021853020000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.215364150000000, 0.284635850000000, 0.715364150000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.219902500000000, 0.719902500000000, 0.780097500000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.280097500000000, 0.280097500000000, 0.280097500000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.284635850000000, 0.715364150000000, 0.215364150000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.478146980000000, 0.978146980000000, 0.521853020000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.521853020000000, 0.478146980000000, 0.978146980000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.715364150000000, 0.215364150000000, 0.284635850000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.719902500000000, 0.780097500000000, 0.219902500000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.780097500000000, 0.219902500000000, 0.719902500000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.784635850000000, 0.784635850000000, 0.784635850000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.978146980000000, 0.521853020000000, 0.478146980000000 ] mass: 85.467800 - symbol: Sb # 13 coordinates: [ 0.009238150000000, 0.990761850000000, 0.490761850000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.490761850000000, 0.009238150000000, 0.990761850000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.509238150000000, 0.509238150000000, 0.509238150000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.990761850000000, 0.490761850000000, 0.009238150000000 ] mass: 121.760000 - symbol: O # 17 coordinates: [ 0.005531680000000, 0.210035560000000, 0.448532920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.051467080000000, 0.994468320000000, 0.710035560000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.210035560000000, 0.448532920000000, 0.005531680000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.289964440000000, 0.551467080000000, 0.505531680000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.448532920000000, 0.005531680000000, 0.210035560000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.494468320000000, 0.789964440000000, 0.948532920000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.505531680000000, 0.289964440000000, 0.551467080000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.551467080000000, 0.505531680000000, 0.289964440000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.710035560000000, 0.051467080000000, 0.994468320000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.789964440000000, 0.948532920000000, 0.494468320000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.948532920000000, 0.494468320000000, 0.789964440000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.994468320000000, 0.710035560000000, 0.051467080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.114145829419701, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114145829419701, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114145829419701 ] # c*unit_cell: lattice: - [ 8.760723060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.760723060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.760723060000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.021853020000000, 0.021853020000000, 0.021853020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.215364150000000, 0.284635850000000, 0.715364150000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.219902500000000, 0.719902500000000, 0.780097500000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.280097500000000, 0.280097500000000, 0.280097500000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.284635850000000, 0.715364150000000, 0.215364150000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.478146980000000, 0.978146980000000, 0.521853020000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.521853020000000, 0.478146980000000, 0.978146980000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.715364150000000, 0.215364150000000, 0.284635850000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.719902500000000, 0.780097500000000, 0.219902500000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.780097500000000, 0.219902500000000, 0.719902500000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.784635850000000, 0.784635850000000, 0.784635850000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.978146980000000, 0.521853020000000, 0.478146980000000 ] mass: 85.467800 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.009238150000000, 0.990761850000000, 0.490761850000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.490761850000000, 0.009238150000000, 0.990761850000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.509238150000000, 0.509238150000000, 0.509238150000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.990761850000000, 0.490761850000000, 0.009238150000000 ] mass: 121.760000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.005531680000000, 0.210035560000000, 0.448532920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.051467080000000, 0.994468320000000, 0.710035560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.210035560000000, 0.448532920000000, 0.005531680000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.289964440000000, 0.551467080000000, 0.505531680000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.448532920000000, 0.005531680000000, 0.210035560000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.494468320000000, 0.789964440000000, 0.948532920000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.505531680000000, 0.289964440000000, 0.551467080000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.551467080000000, 0.505531680000000, 0.289964440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.710035560000000, 0.051467080000000, 0.994468320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.789964440000000, 0.948532920000000, 0.494468320000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.948532920000000, 0.494468320000000, 0.789964440000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.994468320000000, 0.710035560000000, 0.051467080000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 8.760723060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.760723060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.760723060000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.021853020000000, 0.021853020000000, 0.021853020000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.215364150000000, 0.284635850000000, 0.715364150000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.219902500000000, 0.719902500000000, 0.780097500000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.280097500000000, 0.280097500000000, 0.280097500000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.284635850000000, 0.715364150000000, 0.215364150000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.478146980000000, 0.978146980000000, 0.521853020000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.521853020000000, 0.478146980000000, 0.978146980000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.715364150000000, 0.215364150000000, 0.284635850000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.719902500000000, 0.780097500000000, 0.219902500000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.780097500000000, 0.219902500000000, 0.719902500000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.784635850000000, 0.784635850000000, 0.784635850000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.978146980000000, 0.521853020000000, 0.478146980000000 ] mass: 85.467800 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.009238150000000, 0.990761850000000, 0.490761850000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.490761850000000, 0.009238150000000, 0.990761850000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.509238150000000, 0.509238150000000, 0.509238150000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.990761850000000, 0.490761850000000, 0.009238150000000 ] mass: 121.760000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.005531680000000, 0.210035560000000, 0.448532920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.051467080000000, 0.994468320000000, 0.710035560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.210035560000000, 0.448532920000000, 0.005531680000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.289964440000000, 0.551467080000000, 0.505531680000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.448532920000000, 0.005531680000000, 0.210035560000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.494468320000000, 0.789964440000000, 0.948532920000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.505531680000000, 0.289964440000000, 0.551467080000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.551467080000000, 0.505531680000000, 0.289964440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.710035560000000, 0.051467080000000, 0.994468320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.789964440000000, 0.948532920000000, 0.494468320000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.948532920000000, 0.494468320000000, 0.789964440000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.994468320000000, 0.710035560000000, 0.051467080000000 ] mass: 15.999400 reduced_to: 28born_effective_charge:- # 1 (Rb) - [ 1.349479190000000, -0.040054030000000, 0.024836910000000 ] - [ 0.024836910000000, 1.349479190000000, -0.040054030000000 ] - [ -0.040054030000000, 0.024836910000000, 1.349479190000000 ]- # 2 (Rb) - [ 1.151245720000000, 0.091227030000000, -0.100891450000000 ] - [ 0.100891450000000, 1.151245720000000, 0.091227030000000 ] - [ -0.091227030000000, 0.100891450000000, 1.151245720000000 ]- # 3 (Rb) - [ 1.177303380000000, 0.008369550000000, -0.039117410000000 ] - [ 0.039117410000000, 1.177303380000000, -0.008369550000000 ] - [ -0.008369550000000, -0.039117410000000, 1.177303380000000 ]- # 4 (Rb) - [ 1.177303380000000, 0.008369550000000, 0.039117410000000 ] - [ 0.039117410000000, 1.177303380000000, 0.008369550000000 ] - [ 0.008369550000000, 0.039117410000000, 1.177303380000000 ]- # 5 (Rb) - [ 1.151245720000000, 0.091227030000000, 0.100891450000000 ] - [ 0.100891450000000, 1.151245720000000, -0.091227030000000 ] - [ 0.091227030000000, -0.100891450000000, 1.151245720000000 ]- # 6 (Rb) - [ 1.349479190000000, -0.040054030000000, -0.024836910000000 ] - [ 0.024836910000000, 1.349479190000000, 0.040054030000000 ] - [ 0.040054030000000, -0.024836910000000, 1.349479190000000 ]- # 7 (Rb) - [ 1.349479190000000, 0.040054030000000, -0.024836910000000 ] - [ -0.024836910000000, 1.349479190000000, -0.040054030000000 ] - [ 0.040054030000000, 0.024836910000000, 1.349479190000000 ]- # 8 (Rb) - [ 1.151245720000000, -0.091227030000000, 0.100891450000000 ] - [ -0.100891450000000, 1.151245720000000, 0.091227030000000 ] - [ 0.091227030000000, 0.100891450000000, 1.151245720000000 ]- # 9 (Rb) - [ 1.177303380000000, -0.008369550000000, 0.039117410000000 ] - [ -0.039117410000000, 1.177303380000000, -0.008369550000000 ] - [ 0.008369550000000, -0.039117410000000, 1.177303380000000 ]- # 10 (Rb) - [ 1.177303380000000, -0.008369550000000, -0.039117410000000 ] - [ -0.039117410000000, 1.177303380000000, 0.008369550000000 ] - [ -0.008369550000000, 0.039117410000000, 1.177303380000000 ]- # 11 (Rb) - [ 1.151245720000000, -0.091227030000000, -0.100891450000000 ] - [ -0.100891450000000, 1.151245720000000, -0.091227030000000 ] - [ -0.091227030000000, -0.100891450000000, 1.151245720000000 ]- # 12 (Rb) - [ 1.349479190000000, 0.040054030000000, 0.024836910000000 ] - [ -0.024836910000000, 1.349479190000000, 0.040054030000000 ] - [ -0.040054030000000, -0.024836910000000, 1.349479190000000 ]- # 13 (Sb) - [ 1.660384510000000, 0.208279300000000, 0.218882450000000 ] - [ 0.218882450000000, 1.660384510000000, -0.208279300000000 ] - [ 0.208279300000000, -0.218882450000000, 1.660384510000000 ]- # 14 (Sb) - [ 1.660384510000000, 0.208279300000000, -0.218882450000000 ] - [ 0.218882450000000, 1.660384510000000, 0.208279300000000 ] - [ -0.208279300000000, 0.218882450000000, 1.660384510000000 ]- # 15 (Sb) - [ 1.660384510000000, -0.208279300000000, -0.218882450000000 ] - [ -0.218882450000000, 1.660384510000000, -0.208279300000000 ] - [ -0.208279300000000, -0.218882450000000, 1.660384510000000 ]- # 16 (Sb) - [ 1.660384510000000, -0.208279300000000, 0.218882450000000 ] - [ -0.218882450000000, 1.660384510000000, 0.208279300000000 ] - [ 0.208279300000000, 0.218882450000000, 1.660384510000000 ]- # 17 (O) - [ -1.333750270000000, -0.239533600000000, 0.061238380000000 ] - [ 0.066852480000000, -2.675852050000000, 0.122915740000000 ] - [ 0.012259820000000, 0.452069940000000, -1.328810490000000 ]- # 18 (O) - [ -1.328810490000000, 0.012259820000000, -0.452069940000000 ] - [ 0.061238380000000, -1.333750270000000, 0.239533600000000 ] - [ -0.122915740000000, -0.066852480000000, -2.675852050000000 ]- # 19 (O) - [ -2.675852050000000, 0.122915740000000, 0.066852480000000 ] - [ 0.452069940000000, -1.328810490000000, 0.012259820000000 ] - [ -0.239533600000000, 0.061238380000000, -1.333750270000000 ]- # 20 (O) - [ -2.675852050000000, 0.122915740000000, -0.066852480000000 ] - [ 0.452069940000000, -1.328810490000000, -0.012259820000000 ] - [ 0.239533600000000, -0.061238380000000, -1.333750270000000 ]- # 21 (O) - [ -1.328810490000000, 0.012259820000000, 0.452069940000000 ] - [ 0.061238380000000, -1.333750270000000, -0.239533600000000 ] - [ 0.122915740000000, 0.066852480000000, -2.675852050000000 ]- # 22 (O) - [ -1.333750270000000, -0.239533600000000, -0.061238380000000 ] - [ 0.066852480000000, -2.675852050000000, -0.122915740000000 ] - [ -0.012259820000000, -0.452069940000000, -1.328810490000000 ]- # 23 (O) - [ -1.333750270000000, 0.239533600000000, -0.061238380000000 ] - [ -0.066852480000000, -2.675852050000000, 0.122915740000000 ] - [ -0.012259820000000, 0.452069940000000, -1.328810490000000 ]- # 24 (O) - [ -1.328810490000000, -0.012259820000000, 0.452069940000000 ] - [ -0.061238380000000, -1.333750270000000, 0.239533600000000 ] - [ 0.122915740000000, -0.066852480000000, -2.675852050000000 ]- # 25 (O) - [ -2.675852050000000, -0.122915740000000, -0.066852480000000 ] - [ -0.452069940000000, -1.328810490000000, 0.012259820000000 ] - [ 0.239533600000000, 0.061238380000000, -1.333750270000000 ]- # 26 (O) - [ -2.675852050000000, -0.122915740000000, 0.066852480000000 ] - [ -0.452069940000000, -1.328810490000000, -0.012259820000000 ] - [ -0.239533600000000, -0.061238380000000, -1.333750270000000 ]- # 27 (O) - [ -1.328810490000000, -0.012259820000000, -0.452069940000000 ] - [ -0.061238380000000, -1.333750270000000, -0.239533600000000 ] - [ -0.122915740000000, 0.066852480000000, -2.675852050000000 ]- # 28 (O) - [ -1.333750270000000, 0.239533600000000, 0.061238380000000 ] - [ -0.066852480000000, -2.675852050000000, -0.122915740000000 ] - [ 0.012259820000000, -0.452069940000000, -1.328810490000000 ]dielectric_constant: - [ 3.212518870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.212518870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.212518870000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0210117600000000, -0.0015006200000000, -0.0014433600000000 ] - [ 0.0002344300000000, 0.0011478100000000, -0.0013099400000000 ] - [ 0.0003226700000000, -0.0019061300000000, -0.0013935200000000 ] - [ 0.0010012700000000, 0.0014146300000000, 0.0014480600000000 ] - [ 0.0010904500000000, -0.0017266500000000, 0.0011677300000000 ] - [ 0.0005512700000000, 0.0000394800000000, 0.0000249200000000 ] - [ 0.0005342500000000, -0.0000240800000000, 0.0000300500000000 ] - [ 0.0013370800000000, -0.0012730600000000, -0.0017891900000000 ] - [ 0.0018624000000000, 0.0021481100000000, -0.0018648000000000 ] - [ 0.0007508100000000, -0.0014997300000000, 0.0020930900000000 ] - [ 0.0011573100000000, 0.0026895300000000, 0.0026627900000000 ] - [ -0.0003446100000000, -0.0000310500000000, 0.0000396800000000 ] - [ -0.0013882700000000, 0.0001047100000000, -0.0008795100000000 ] - [ 0.0086132700000000, 0.0003671500000000, -0.0004243200000000 ] - [ 0.0008621800000000, -0.0000876500000000, -0.0000418100000000 ] - [ -0.0015498500000000, 0.0004535500000000, 0.0001094400000000 ] - [ 0.0011665800000000, -0.0001690600000000, 0.0003560900000000 ] - [ 0.0016629100000000, -0.0001602900000000, 0.0004596600000000 ] - [ 0.0011534600000000, -0.0009260300000000, 0.0000754200000000 ] - [ -0.0007524200000000, -0.0002155600000000, 0.0001838100000000 ] - [ -0.0030876600000000, 0.0001722600000000, 0.0009574700000000 ] - [ -0.0023458800000000, -0.0006295700000000, 0.0001042700000000 ] - 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