# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3badacc-096e-4632-b612-b545e9312bb5/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 Ba8Ce3(SbO6)4 / I4/mmm (139) / materials id 561045](https://mdr.nims.go.jp/datasets/6b4f4fb1-9acc-4f11-b533-3af1f47dc6d1)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"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:  - [    -4.236354930000000,     4.236354930000000,     8.503679105000000 ] # a  - [     4.236354930000000,    -4.236354930000000,     8.503679105000000 ] # b  - [     4.236354930000000,     4.236354930000000,    -8.503679105000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.345420440000000,  0.345420440000000,  0.458786500000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.886633940000000,  0.345420440000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.113366060000000,  0.113366060000000,  0.458786500000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.113366060000000,  0.654579560000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.345420440000000,  0.886633940000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.654579560000000,  0.654579560000000,  0.541213500000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.654579560000000,  0.113366060000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.886633940000000,  0.886633940000000,  0.541213500000000 ]    mass: 137.327000  - symbol: Ce # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.116000  - symbol: Ce # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.116000  - symbol: Ce # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.116000  - symbol: Sb # 12    coordinates: [  0.745791790000000,  0.745791790000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.254208210000000,  0.254208210000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.239631700000000,  0.739631700000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.370610890000000,  0.370610890000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.747447720000000,  0.986457040000000,  0.239009320000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.252552280000000,  0.013542960000000,  0.760990680000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.508438400000000,  0.747447720000000,  0.760990680000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.760368300000000,  0.260368300000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.380220890000000,  0.880220890000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.270865280000000,  0.000000000000000,  0.270865280000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.491561600000000,  0.252552280000000,  0.239009320000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.760368300000000,  0.500000000000000,  0.260368300000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.619779110000000,  0.119779110000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.013542960000000,  0.252552280000000,  0.760990680000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.747447720000000,  0.508438400000000,  0.760990680000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.629389110000000,  0.629389110000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.729134720000000,  0.000000000000000,  0.729134720000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.239631700000000,  0.500000000000000,  0.739631700000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.729134720000000,  0.729134720000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.986457040000000,  0.747447720000000,  0.239009320000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.139152410000000,  0.139152410000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.119779110000000,  0.619779110000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.860847590000000,  0.860847590000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.270865280000000,  0.270865280000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.252552280000000,  0.491561600000000,  0.239009320000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.880220890000000,  0.380220890000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.118025993634108,     0.058798079493147 ] # a*  - [     0.118025993634108,     0.000000000000000,     0.058798079493147 ] # b*  - [     0.118025993634108,     0.118025993634108,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.472709860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.472709860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.007358210000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.729393250000000,  0.729393250000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.729393250000000,  0.270606750000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.229393250000000,  0.229393250000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.770606750000000,  0.229393250000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.270606750000000,  0.729393250000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.770606750000000,  0.770606750000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.229393250000000,  0.770606750000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.270606750000000,  0.270606750000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.229393250000000,  0.229393250000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.229393250000000,  0.770606750000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.729393250000000,  0.729393250000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.270606750000000,  0.729393250000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.770606750000000,  0.229393250000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.270606750000000,  0.270606750000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.729393250000000,  0.270606750000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.770606750000000,  0.770606750000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ce # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.116000    reduced_to: 17  - symbol: Ce # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.116000    reduced_to: 18  - symbol: Ce # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.116000    reduced_to: 19  - symbol: Ce # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.116000    reduced_to: 17  - symbol: Ce # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 140.116000    reduced_to: 18  - symbol: Ce # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.116000    reduced_to: 19  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.745791790000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.754208210000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.245791790000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.254208210000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.239631700000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.870610890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.239009320000000,  0.000000000000000,  0.747447720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.260990680000000,  0.500000000000000,  0.752552280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.760990680000000,  0.747447720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.260368300000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.880220890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.770865280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.739009320000000,  0.752552280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.260368300000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.619779110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.260990680000000,  0.752552280000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.760990680000000,  0.000000000000000,  0.747447720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.629389110000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.729134720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.239631700000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.729134720000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.239009320000000,  0.747447720000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.639152410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.500000000000000,  0.619779110000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.860847590000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.770865280000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.739009320000000,  0.500000000000000,  0.752552280000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.880220890000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.739631700000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.370610890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.739009320000000,  0.500000000000000,  0.247447720000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.760990680000000,  0.000000000000000,  0.252552280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.260990680000000,  0.247447720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.760368300000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.380220890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.270865280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.239009320000000,  0.252552280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.760368300000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.119779110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.760990680000000,  0.252552280000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.260990680000000,  0.500000000000000,  0.247447720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.129389110000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.500000000000000,  0.229134720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.739631700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.229134720000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.739009320000000,  0.247447720000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.139152410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.119779110000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.360847590000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.270865280000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.239009320000000,  0.000000000000000,  0.252552280000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.380220890000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     8.472709860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.472709860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.007358210000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.729393250000000,  0.729393250000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.729393250000000,  0.270606750000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.229393250000000,  0.229393250000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.770606750000000,  0.229393250000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.270606750000000,  0.729393250000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.770606750000000,  0.770606750000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.229393250000000,  0.770606750000000,  0.883972810000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.270606750000000,  0.270606750000000,  0.616027190000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.229393250000000,  0.229393250000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.229393250000000,  0.770606750000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.729393250000000,  0.729393250000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.270606750000000,  0.729393250000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.770606750000000,  0.229393250000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.270606750000000,  0.270606750000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.729393250000000,  0.270606750000000,  0.383972810000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.770606750000000,  0.770606750000000,  0.116027190000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ce # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.116000    reduced_to: 17  - symbol: Ce # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.116000    reduced_to: 18  - symbol: Ce # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.116000    reduced_to: 19  - 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