# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9194a8a9-8862-4c31-b328-9fa486d51604/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 SrCl2 / Fm-3m (225) / materials id 23209](https://mdr.nims.go.jp/datasets/d6162f00-5bd2-4efa-9b86-4afff5f6ca1d)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.459072795000000,     3.459072795000000 ] # a  - [     3.459072795000000,     0.000000000000000,     3.459072795000000 ] # b  - [     3.459072795000000,     3.459072795000000,     0.000000000000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.144547406091811,     0.144547406091811,     0.144547406091811 ] # a*  - [     0.144547406091811,    -0.144547406091811,     0.144547406091811 ] # b*  - [     0.144547406091811,     0.144547406091811,    -0.144547406091811 ] # c*unit_cell:  lattice:  - [     6.918145590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.918145590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.918145590000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9supercell:  lattice:  - [    13.836291180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.836291180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.836291180000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Sr # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65born_effective_charge:- # 1 (Cl)  - [ -1.249926810000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.249926810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.249926810000000 ]- # 2 (Cl)  - [ -1.249926810000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.249926810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.249926810000000 ]- # 3 (Sr)  - [  2.499853620000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.499853620000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.499853620000000 ]dielectric_constant:  - [  3.023544730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.023544730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.023544730000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0307113300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016605700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000928500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002058700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000928500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002058700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001289800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000985600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000439800000000,  0.0001629300000000,  0.0001629300000000 ]  - [   0.0006227300000000, -0.0006595700000000, -0.0006595700000000 ]  - [   0.0006211300000000, -0.0006577400000000,  0.0006577400000000 ]  - [  -0.0000461100000000,  0.0001635500000000, -0.0001635500000000 ]  - [   0.0006211300000000,  0.0006577400000000, -0.0006577400000000 ]  - [  -0.0000461100000000, -0.0001635500000000,  0.0001635500000000 ]  - [  -0.0000439800000000, -0.0001629300000000, -0.0001629300000000 ]  - [   0.0006227300000000,  0.0006595700000000,  0.0006595700000000 ]  - [  -0.0005145000000000, -0.0002218700000000, -0.0002218700000000 ]  - [   0.0003187700000000,  0.0000796900000000,  0.0000796900000000 ]  - [  -0.0005133100000000, -0.0002233700000000,  0.0002233700000000 ]  - [   0.0003194000000000,  0.0000807100000000, -0.0000807100000000 ]  - [  -0.0005133100000000,  0.0002233700000000, -0.0002233700000000 ]  - [   0.0003194000000000, -0.0000807100000000,  0.0000807100000000 ]  - [  -0.0005145000000000,  0.0002218700000000,  0.0002218700000000 ]  - 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