# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa04571a-10c0-4acf-8901-8485db610fe9/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 Li3SbO3 / I-43m (217) / materials id 756935](https://mdr.nims.go.jp/datasets/95d8ba49-7819-4877-9234-57f10f28d092)

## 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:  - [    -4.275431960000000,     4.275431960000000,     4.275431960000000 ] # a  - [     4.275431960000000,    -4.275431960000000,     4.275431960000000 ] # b  - [     4.275431960000000,     4.275431960000000,    -4.275431960000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.533017640000000,  0.288245220000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.533017640000000,  0.000000000000000,  0.288245220000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.755227580000000,  0.466982360000000,  0.466982360000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.288245220000000,  0.000000000000000,  0.533017640000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.288245220000000,  0.533017640000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.711754780000000,  0.244772420000000,  0.711754780000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.711754780000000,  0.711754780000000,  0.244772420000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.466982360000000,  0.755227580000000,  0.466982360000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.466982360000000,  0.466982360000000,  0.755227580000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.533017640000000,  0.288245220000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.288245220000000,  0.533017640000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.244772420000000,  0.711754780000000,  0.711754780000000 ]    mass: 6.941000  - symbol: Sb # 13    coordinates: [  0.722419900000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.277580100000000,  0.277580100000000,  0.277580100000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.722419900000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.722419900000000 ]    mass: 121.760000  - symbol: O  # 17    coordinates: [  0.744531640000000,  0.239248600000000,  0.239248600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.760751400000000,  0.505283040000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.760751400000000,  0.000000000000000,  0.505283040000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.494716960000000,  0.494716960000000,  0.255468360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.505283040000000,  0.760751400000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.494716960000000,  0.255468360000000,  0.494716960000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.505283040000000,  0.000000000000000,  0.760751400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.255468360000000,  0.494716960000000,  0.494716960000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.239248600000000,  0.239248600000000,  0.744531640000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.239248600000000,  0.744531640000000,  0.239248600000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.505283040000000,  0.760751400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.760751400000000,  0.505283040000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.116947247594603,     0.116947247594603 ] # a*  - [     0.116947247594603,     0.000000000000000,     0.116947247594603 ] # b*  - [     0.116947247594603,     0.116947247594603,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.550863919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.550863919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.550863919999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.877613790000000,  0.122386210000000,  0.410631430000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.877613790000000,  0.410631430000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.089368570000000,  0.377613790000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.122386210000000,  0.410631430000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.122386210000000,  0.877613790000000,  0.410631430000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.122386210000000,  0.589368570000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.122386210000000,  0.122386210000000,  0.589368570000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.377613790000000,  0.089368570000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.377613790000000,  0.377613790000000,  0.089368570000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.410631430000000,  0.877613790000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.410631430000000,  0.122386210000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.589368570000000,  0.122386210000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.377613790000000,  0.622386210000000,  0.910631430000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.377613790000000,  0.910631430000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.589368570000000,  0.877613790000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.622386210000000,  0.910631430000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.622386210000000,  0.377613790000000,  0.910631430000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.622386210000000,  0.089368570000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.622386210000000,  0.622386210000000,  0.089368570000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.877613790000000,  0.589368570000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.877613790000000,  0.877613790000000,  0.589368570000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.910631430000000,  0.377613790000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.910631430000000,  0.622386210000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.089368570000000,  0.622386210000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Sb # 25    coordinates: [  0.638790050000000,  0.361209950000000,  0.361209950000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.138790050000000,  0.138790050000000,  0.138790050000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.361209950000000,  0.638790050000000,  0.361209950000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.361209950000000,  0.361209950000000,  0.638790050000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.138790050000000,  0.861209950000000,  0.861209950000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.638790050000000,  0.638790050000000,  0.638790050000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 31    coordinates: [  0.861209950000000,  0.138790050000000,  0.861209950000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 32    coordinates: [  0.861209950000000,  0.861209950000000,  0.138790050000000 ]    mass: 121.760000    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.866982780000000,  0.372265820000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.872265820000000,  0.127734180000000,  0.633017220000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.872265820000000,  0.633017220000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.127734180000000,  0.127734180000000,  0.366982780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.127734180000000,  0.872265820000000,  0.633017220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.127734180000000,  0.366982780000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.127734180000000,  0.633017220000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.366982780000000,  0.127734180000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.372265820000000,  0.372265820000000,  0.866982780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.372265820000000,  0.866982780000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.633017220000000,  0.127734180000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.633017220000000,  0.872265820000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.366982780000000,  0.872265820000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.372265820000000,  0.627734180000000,  0.133017220000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.372265820000000,  0.133017220000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.627734180000000,  0.627734180000000,  0.866982780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.627734180000000,  0.372265820000000,  0.133017220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.627734180000000,  0.866982780000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 51    coordinates: [  0.627734180000000,  0.133017220000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.866982780000000,  0.627734180000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 53    coordinates: [  0.872265820000000,  0.872265820000000,  0.366982780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.872265820000000,  0.366982780000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.133017220000000,  0.627734180000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.133017220000000,  0.372265820000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     8.550863919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.550863919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.550863919999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.877613790000000,  0.122386210000000,  0.410631430000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.877613790000000,  0.410631430000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.089368570000000,  0.377613790000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.122386210000000,  0.410631430000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.122386210000000,  0.877613790000000,  0.410631430000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.122386210000000,  0.589368570000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.122386210000000,  0.122386210000000,  0.589368570000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.377613790000000,  0.089368570000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.377613790000000,  0.377613790000000,  0.089368570000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.410631430000000,  0.877613790000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.410631430000000,  0.122386210000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.589368570000000,  0.122386210000000,  0.122386210000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.377613790000000,  0.622386210000000,  0.910631430000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.377613790000000,  0.910631430000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.589368570000000,  0.877613790000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.622386210000000,  0.910631430000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.622386210000000,  0.377613790000000,  0.910631430000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.622386210000000,  0.089368570000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.622386210000000,  0.622386210000000,  0.089368570000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.877613790000000,  0.589368570000000,  0.877613790000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.877613790000000,  0.877613790000000,  0.589368570000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.910631430000000,  0.377613790000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.910631430000000,  0.622386210000000,  0.377613790000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.089368570000000,  0.622386210000000,  0.622386210000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Sb # 25    coordinates: [  0.638790050000000,  0.361209950000000,  0.361209950000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.138790050000000,  0.138790050000000,  0.138790050000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.361209950000000,  0.638790050000000,  0.361209950000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.361209950000000,  0.361209950000000,  0.638790050000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.138790050000000,  0.861209950000000,  0.861209950000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.638790050000000,  0.638790050000000,  0.638790050000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 31    coordinates: [  0.861209950000000,  0.138790050000000,  0.861209950000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 32    coordinates: [  0.861209950000000,  0.861209950000000,  0.138790050000000 ]    mass: 121.760000    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.866982780000000,  0.372265820000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.872265820000000,  0.127734180000000,  0.633017220000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.872265820000000,  0.633017220000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.127734180000000,  0.127734180000000,  0.366982780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.127734180000000,  0.872265820000000,  0.633017220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.127734180000000,  0.366982780000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.127734180000000,  0.633017220000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.366982780000000,  0.127734180000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.372265820000000,  0.372265820000000,  0.866982780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.372265820000000,  0.866982780000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.633017220000000,  0.127734180000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.633017220000000,  0.872265820000000,  0.127734180000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.366982780000000,  0.872265820000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.372265820000000,  0.627734180000000,  0.133017220000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.372265820000000,  0.133017220000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.627734180000000,  0.627734180000000,  0.866982780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.627734180000000,  0.372265820000000,  0.133017220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.627734180000000,  0.866982780000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 51    coordinates: [  0.627734180000000,  0.133017220000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.866982780000000,  0.627734180000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 53    coordinates: [  0.872265820000000,  0.872265820000000,  0.366982780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.872265820000000,  0.366982780000000,  0.872265820000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.133017220000000,  0.627734180000000,  0.372265820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.133017220000000,  0.372265820000000,  0.627734180000000 ]    mass: 15.999400    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0265355000000000,  0.0036977800000000, -0.0015683900000000 ]  - [  -0.0009669900000000,  0.0000039500000000,  0.0003585400000000 ]  - [   0.0005998700000000,  0.0043476800000000, -0.0002085800000000 ]  - 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