# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/157cef04-2a4d-4866-a799-d79998c71341/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 Lu3Sb5O12 / I-43m (217) / materials id 768483](https://mdr.nims.go.jp/datasets/21fa46e4-4c5f-458c-a096-a687da83afa1)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.276277470000000,     5.276277470000000,     5.276277470000000 ] # a  - [     5.276277470000000,    -5.276277470000000,     5.276277470000000 ] # b  - [     5.276277470000000,     5.276277470000000,    -5.276277470000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800  - symbol: Sb # 7    coordinates: [  0.523539500000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.280289330000000,  0.000000000000000,  0.280289330000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.280289330000000,  0.280289330000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.719710670000000,  0.000000000000000,  0.719710670000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.719710670000000,  0.719710670000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.000000000000000,  0.523539500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.523539500000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.476460500000000,  0.476460500000000,  0.476460500000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.280289330000000,  0.280289330000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.719710670000000,  0.719710670000000 ]    mass: 121.760000  - symbol: O  # 17    coordinates: [  0.482831150000000,  0.000000000000000,  0.204633270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.482831150000000,  0.204633270000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.705025520000000,  0.498567160000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.705025520000000,  0.000000000000000,  0.498567160000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.793541640000000,  0.294974480000000,  0.294974480000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.501432840000000,  0.501432840000000,  0.206458360000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.501432840000000,  0.206458360000000,  0.501432840000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.498567160000000,  0.705025520000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.498567160000000,  0.000000000000000,  0.705025520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.721802120000000,  0.517168850000000,  0.517168850000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.795366730000000,  0.278197880000000,  0.795366730000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.795366730000000,  0.795366730000000,  0.278197880000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.204633270000000,  0.482831150000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.204633270000000,  0.000000000000000,  0.482831150000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.517168850000000,  0.721802120000000,  0.517168850000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.517168850000000,  0.517168850000000,  0.721802120000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.482831150000000,  0.204633270000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.204633270000000,  0.482831150000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.294974480000000,  0.793541640000000,  0.294974480000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.294974480000000,  0.294974480000000,  0.793541640000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.206458360000000,  0.501432840000000,  0.501432840000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.705025520000000,  0.498567160000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.498567160000000,  0.705025520000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.278197880000000,  0.795366730000000,  0.795366730000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.094763780495418,     0.094763780495418 ] # a*  - [     0.094763780495418,     0.000000000000000,     0.094763780495418 ] # b*  - [     0.094763780495418,     0.094763780495418,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.552554940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.552554940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.552554940000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.738230250000000,  0.261769750000000,  0.261769750000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.280289330000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.280289330000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.719710670000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.719710670000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.261769750000000,  0.738230250000000,  0.261769750000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.261769750000000,  0.261769750000000,  0.738230250000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.238230250000000,  0.238230250000000,  0.238230250000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.280289330000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.719710670000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.238230250000000,  0.761769750000000,  0.761769750000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 24    coordinates: [  0.500000000000000,  0.780289330000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.780289330000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 26    coordinates: [  0.500000000000000,  0.219710670000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.219710670000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 28    coordinates: [  0.761769750000000,  0.238230250000000,  0.761769750000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 29    coordinates: [  0.761769750000000,  0.761769750000000,  0.238230250000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 30    coordinates: [  0.738230250000000,  0.738230250000000,  0.738230250000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 31    coordinates: [  0.780289330000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 32    coordinates: [  0.219710670000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.860901060000000,  0.343732210000000,  0.139098940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.860901060000000,  0.139098940000000,  0.343732210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.896770820000000,  0.103229180000000,  0.601796340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.896770820000000,  0.601796340000000,  0.103229180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.898203660000000,  0.396770820000000,  0.396770820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.103229180000000,  0.103229180000000,  0.398203660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.103229180000000,  0.398203660000000,  0.103229180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.103229180000000,  0.896770820000000,  0.601796340000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.103229180000000,  0.601796340000000,  0.896770820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.156267790000000,  0.360901060000000,  0.360901060000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.139098940000000,  0.656267790000000,  0.139098940000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.139098940000000,  0.139098940000000,  0.656267790000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.139098940000000,  0.860901060000000,  0.343732210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.139098940000000,  0.343732210000000,  0.860901060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.360901060000000,  0.156267790000000,  0.360901060000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.360901060000000,  0.360901060000000,  0.156267790000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.343732210000000,  0.860901060000000,  0.139098940000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.343732210000000,  0.139098940000000,  0.860901060000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.396770820000000,  0.898203660000000,  0.396770820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.396770820000000,  0.396770820000000,  0.898203660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.398203660000000,  0.103229180000000,  0.103229180000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.601796340000000,  0.896770820000000,  0.103229180000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.601796340000000,  0.103229180000000,  0.896770820000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.656267790000000,  0.139098940000000,  0.139098940000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.360901060000000,  0.843732210000000,  0.639098940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.360901060000000,  0.639098940000000,  0.843732210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.396770820000000,  0.603229180000000,  0.101796340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.396770820000000,  0.101796340000000,  0.603229180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.398203660000000,  0.896770820000000,  0.896770820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.603229180000000,  0.603229180000000,  0.898203660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.603229180000000,  0.898203660000000,  0.603229180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.603229180000000,  0.396770820000000,  0.101796340000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.603229180000000,  0.101796340000000,  0.396770820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.656267790000000,  0.860901060000000,  0.860901060000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.639098940000000,  0.156267790000000,  0.639098940000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.639098940000000,  0.639098940000000,  0.156267790000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.639098940000000,  0.360901060000000,  0.843732210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.639098940000000,  0.843732210000000,  0.360901060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.860901060000000,  0.656267790000000,  0.860901060000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.860901060000000,  0.860901060000000,  0.656267790000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.843732210000000,  0.360901060000000,  0.639098940000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.843732210000000,  0.639098940000000,  0.360901060000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.896770820000000,  0.398203660000000,  0.896770820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.896770820000000,  0.896770820000000,  0.398203660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.898203660000000,  0.603229180000000,  0.603229180000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.101796340000000,  0.396770820000000,  0.603229180000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.101796340000000,  0.603229180000000,  0.396770820000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.156267790000000,  0.639098940000000,  0.639098940000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    10.552554940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.552554940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.552554940000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 2  - 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