# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93bd98ab-902e-4bf7-8b0e-17ff815ad341/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 Sr5As3O12F / P6_3/m (176) / materials id 17777](https://mdr.nims.go.jp/datasets/9b9d83c3-73e7-4f63-bef2-226f51372708)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.972200129999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.986100070000000,     8.636178650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.392155640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.678938410000000,  0.163860210000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.470860340000000,  0.596617270000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.343450820000000,  0.092693700000000,  0.566176080000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.092693700000000,  0.749242880000000,  0.066176080000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.250757120000000,  0.343450820000000,  0.066176080000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.749242880000000,  0.656549180000000,  0.566176080000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.907306300000000,  0.250757120000000,  0.566176080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.656549180000000,  0.907306300000000,  0.066176080000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.656549180000000,  0.907306300000000,  0.433823920000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.907306300000000,  0.250757120000000,  0.933823920000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.749242880000000,  0.656549180000000,  0.933823920000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.250757120000000,  0.343450820000000,  0.433823920000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.125756920000000,  0.529139660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.343450820000000,  0.092693700000000,  0.933823920000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.403382730000000,  0.874243080000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.874243080000000,  0.470860340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.321061590000000,  0.836139790000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.836139790000000,  0.515078200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.484921800000000,  0.321061590000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.515078200000000,  0.678938410000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.163860210000000,  0.484921800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.092693700000000,  0.749242880000000,  0.433823920000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.596617270000000,  0.125756920000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.529139660000000,  0.403382730000000,  0.750000000000000 ]    mass: 15.999400  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: As # 27    coordinates: [  0.631613180000000,  0.600380870000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 28    coordinates: [  0.968767690000000,  0.368386820000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 29    coordinates: [  0.600380870000000,  0.968767690000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 30    coordinates: [  0.368386820000000,  0.399619130000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 31    coordinates: [  0.031232310000000,  0.631613180000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 32    coordinates: [  0.399619130000000,  0.031232310000000,  0.750000000000000 ]    mass: 74.921600  - symbol: Sr # 33    coordinates: [  0.750642650000000,  0.990471320000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 34    coordinates: [  0.009528680000000,  0.760171330000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 35    coordinates: [  0.760171330000000,  0.750642650000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 36    coordinates: [  0.990471320000000,  0.239828670000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 37    coordinates: [  0.249357350000000,  0.009528680000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 38    coordinates: [  0.239828670000000,  0.249357350000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.500622630000000 ]    mass: 87.620000  - symbol: Sr # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.000622630000000 ]    mass: 87.620000  - symbol: Sr # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.499377370000000 ]    mass: 87.620000  - symbol: Sr # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.999377370000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.100278773687226,     0.057895977001517,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115791953886920,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.135278536965437 ] # c*unit_cell:  lattice:  - [     9.972200129999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.986100070000000,     8.636178650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.392155640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.678938410000000,  0.163860210000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.470860340000000,  0.596617270000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.343450820000000,  0.092693700000000,  0.566176080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.092693700000000,  0.749242880000000,  0.066176080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.250757120000000,  0.343450820000000,  0.066176080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.749242880000000,  0.656549180000000,  0.566176080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.907306300000000,  0.250757120000000,  0.566176080000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.656549180000000,  0.907306300000000,  0.066176080000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.656549180000000,  0.907306300000000,  0.433823920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.907306300000000,  0.250757120000000,  0.933823920000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.749242880000000,  0.656549180000000,  0.933823920000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.250757120000000,  0.343450820000000,  0.433823920000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.125756920000000,  0.529139660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.343450820000000,  0.092693700000000,  0.933823920000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.403382730000000,  0.874243080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.874243080000000,  0.470860340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.321061590000000,  0.836139790000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.836139790000000,  0.515078200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.484921800000000,  0.321061590000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.515078200000000,  0.678938410000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.163860210000000,  0.484921800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.092693700000000,  0.749242880000000,  0.433823920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.596617270000000,  0.125756920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.529139660000000,  0.403382730000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: As # 27    coordinates: [  0.631613180000000,  0.600380870000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.968767690000000,  0.368386820000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 28  - symbol: As # 29    coordinates: [  0.600380870000000,  0.968767690000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.368386820000000,  0.399619130000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 30  - symbol: As # 31    coordinates: [  0.031232310000000,  0.631613180000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.399619130000000,  0.031232310000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.750642650000000,  0.990471320000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.009528680000000,  0.760171330000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.760171330000000,  0.750642650000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.990471320000000,  0.239828670000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 36  - symbol: Sr # 37    coordinates: [  0.249357350000000,  0.009528680000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.239828670000000,  0.249357350000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.500622630000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.000622630000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.499377370000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.999377370000000 ]    mass: 87.620000    reduced_to: 42supercell:  lattice:  - [     9.972200129999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.986100070000000,     8.636178650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.784311280000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.678938410000000,  0.163860210000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.678938410000000,  0.163860210000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.470860340000000,  0.596617270000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.470860340000000,  0.596617270000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.343450820000000,  0.092693700000000,  0.283088040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.343450820000000,  0.092693700000000,  0.783088040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.092693700000000,  0.749242880000000,  0.033088040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.092693700000000,  0.749242880000000,  0.533088040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.250757120000000,  0.343450820000000,  0.033088040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.250757120000000,  0.343450820000000,  0.533088040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.749242880000000,  0.656549180000000,  0.283088040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.749242880000000,  0.656549180000000,  0.783088040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.907306300000000,  0.250757120000000,  0.283088040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.907306300000000,  0.250757120000000,  0.783088040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.656549180000000,  0.907306300000000,  0.033088040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.656549180000000,  0.907306300000000,  0.533088040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.656549180000000,  0.907306300000000,  0.216911960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.656549180000000,  0.907306300000000,  0.716911960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.907306300000000,  0.250757120000000,  0.466911960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.907306300000000,  0.250757120000000,  0.966911960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.749242880000000,  0.656549180000000,  0.466911960000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.749242880000000,  0.656549180000000,  0.966911960000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.250757120000000,  0.343450820000000,  0.216911960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.250757120000000,  0.343450820000000,  0.716911960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.125756920000000,  0.529139660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.125756920000000,  0.529139660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.343450820000000,  0.092693700000000,  0.466911960000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.343450820000000,  0.092693700000000,  0.966911960000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.403382730000000,  0.874243080000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.403382730000000,  0.874243080000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.874243080000000,  0.470860340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.874243080000000,  0.470860340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.321061590000000,  0.836139790000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.321061590000000,  0.836139790000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.836139790000000,  0.515078200000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.836139790000000,  0.515078200000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.484921800000000,  0.321061590000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.484921800000000,  0.321061590000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.515078200000000,  0.678938410000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.515078200000000,  0.678938410000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.163860210000000,  0.484921800000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.163860210000000,  0.484921800000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.092693700000000,  0.749242880000000,  0.216911960000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.092693700000000,  0.749242880000000,  0.716911960000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.596617270000000,  0.125756920000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.596617270000000,  0.125756920000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - 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