# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fc27534-5e9a-4983-91f8-efb43085ea60/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 SrF2 / Fm-3m (225) / materials id 981](https://mdr.nims.go.jp/datasets/6b298c45-92b2-43ae-9ed0-b9cbb3dd23ae)

## 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,     2.883690825000000,     2.883690825000000 ] # a  - [     2.883690825000000,     0.000000000000000,     2.883690825000000 ] # b  - [     2.883690825000000,     2.883690825000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.173388906905441,     0.173388906905441,     0.173388906905441 ] # a*  - [     0.173388906905441,    -0.173388906905441,     0.173388906905441 ] # b*  - [     0.173388906905441,     0.173388906905441,    -0.173388906905441 ] # c*unit_cell:  lattice:  - [     5.767381650000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.767381650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.767381650000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    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:  - [    11.534763300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.534763300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.534763300000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    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 (F)  - [ -1.208253010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.208253010000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.208253010000000 ]- # 2 (F)  - [ -1.208253010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.208253010000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.208253010000000 ]- # 3 (Sr)  - [  2.416506020000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.416506020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.416506020000000 ]dielectric_constant:  - [  2.279296400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.279296400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.279296400000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0451555100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022241000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004275200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005268500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004275200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005268500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003612600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002506200000000,  0.0000000000000000,  0.0000000000000000 ]  - 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