# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82ec8e9e-e807-4854-a32c-c295d2d686b4/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 K3NaFeCl6 / R-3c (167) / materials id 23125](https://mdr.nims.go.jp/datasets/c858ae25-bfd2-432a-9502-98f9cb210eac)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.865977840000006,     3.386723883333330,     4.523268093333328 ] # a  - [    -5.865977839999994,     3.386723883333330,     4.523268093333328 ] # b  - [     0.000000000000006,    -6.773447766666670,     4.523268093333328 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 22.989769  - symbol: Cl # 3    coordinates: [  0.271092490000000,  0.954766940000001,  0.076409220000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.076409220000000,  0.271092490000001,  0.954766940000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.954766940000000,  0.076409220000001,  0.271092490000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.545233070000000,  0.228907510000001,  0.423590790000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.423590790000000,  0.545233060000001,  0.228907520000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.228907520000000,  0.423590780000001,  0.545233070000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.771092480000000,  0.576409220000002,  0.454766930000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.576409210000000,  0.454766940000002,  0.771092480000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.454766930000000,  0.771092490000002,  0.576409210000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.045233060000000,  0.923590780000002,  0.728907510000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.923590780000000,  0.728907510000002,  0.045233060000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.728907510000000,  0.045233060000002,  0.923590780000000 ]    mass: 35.453000  - symbol: K  # 15    coordinates: [  0.750000000000000,  0.377206380000001,  0.122793630000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.122793630000000,  0.750000000000001,  0.377206380000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.377206380000000,  0.122793630000001,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.250000000000000,  0.622793620000002,  0.877206370000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.877206370000000,  0.250000000000002,  0.622793620000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.622793620000000,  0.877206370000002,  0.250000000000000 ]    mass: 39.098300  - symbol: Fe # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Fe # 22    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 55.845000  reciprocal_lattice: # without 2pi  - [     0.085237280746359,     0.049211767007893,     0.073693030449515 ] # a*  - [    -0.085237280746359,     0.049211767007893,     0.073693030449515 ] # b*  - [    -0.000000000000000,    -0.098423534015786,     0.073693030449515 ] # c*unit_cell:  lattice:  - [    11.731955680000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.865977840000000,    10.160171650000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.569804280000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Cl # 7    coordinates: [  0.837002940000000,  0.357680330000000,  0.434089550000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.642319670000000,  0.479322610000000,  0.434089550000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.520677390000000,  0.162997060000000,  0.434089550000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.145989280000000,  0.975653000000000,  0.399243790000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.024347000000000,  0.170336270000000,  0.399243790000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.829663730000000,  0.854010720000000,  0.399243790000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.170336270000000,  0.145989280000000,  0.600756210000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.975653000000000,  0.829663730000000,  0.600756210000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.854010720000000,  0.024347000000000,  0.600756210000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.479322610000000,  0.837002940000000,  0.565910450000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.357680330000000,  0.520677390000000,  0.565910450000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.162997060000000,  0.642319670000000,  0.565910450000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.503669610000000,  0.691013660000000,  0.767422880000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.308986340000000,  0.812655940000000,  0.767422880000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.187344060000000,  0.496330390000000,  0.767422880000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.812655940000000,  0.308986340000000,  0.732577120000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.691013660000000,  0.503669610000000,  0.732577120000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.496330390000000,  0.187344060000000,  0.732577120000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.837002940000000,  0.479322610000000,  0.934089550000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 26    coordinates: [  0.642319670000000,  0.162997060000000,  0.934089550000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 27    coordinates: [  0.520677390000000,  0.357680330000000,  0.934089550000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 28    coordinates: [  0.145989280000000,  0.170336270000000,  0.899243790000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 29    coordinates: [  0.024347000000000,  0.854010720000000,  0.899243790000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.829663730000000,  0.975653000000000,  0.899243790000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.170336270000000,  0.024347000000000,  0.100756210000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.975653000000000,  0.145989280000000,  0.100756210000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 33    coordinates: [  0.854010720000000,  0.829663730000000,  0.100756210000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.479322610000000,  0.642319670000000,  0.065910450000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 35    coordinates: [  0.357680330000000,  0.837002940000000,  0.065910450000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.162997060000000,  0.520677390000000,  0.065910450000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 37    coordinates: [  0.503669610000000,  0.812655940000000,  0.267422880000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 38    coordinates: [  0.308986340000000,  0.496330390000000,  0.267422880000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 39    coordinates: [  0.187344060000000,  0.691013660000000,  0.267422880000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 40    coordinates: [  0.812655940000000,  0.503669610000000,  0.232577120000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 41    coordinates: [  0.691013660000000,  0.187344060000000,  0.232577120000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 42    coordinates: [  0.496330390000000,  0.308986340000000,  0.232577120000000 ]    mass: 35.453000    reduced_to: 18  - symbol: K  # 43    coordinates: [  0.333333330000000,  0.293873040000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.706126960000000,  0.039460290000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.960539710000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.666666670000000,  0.706126960000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.293873040000000,  0.960539710000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 48    coordinates: [  0.039460290000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 48  - symbol: K  # 49    coordinates: [  0.000000000000000,  0.627206370000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 50    coordinates: [  0.372793630000000,  0.372793630000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 51    coordinates: [  0.627206370000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 52    coordinates: [  0.333333330000000,  0.039460290000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 53    coordinates: [  0.960539710000000,  0.293873040000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 54    coordinates: [  0.706126960000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 48  - symbol: K  # 55    coordinates: [  0.666666670000000,  0.960539710000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 56    coordinates: [  0.039460290000000,  0.706126960000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 57    coordinates: [  0.293873040000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.372793630000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 59    coordinates: [  0.627206370000000,  0.627206370000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 60    coordinates: [  0.372793630000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 48  - symbol: Fe # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 61  - symbol: Fe # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 62  - symbol: Fe # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 55.845000    reduced_to: 61  - symbol: Fe # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 55.845000    reduced_to: 62  - symbol: Fe # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 55.845000    reduced_to: 61  - symbol: Fe # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 55.845000    reduced_to: 62supercell:  lattice:  - [    11.731955680000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.865977840000000,    10.160171650000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.569804280000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Cl # 7    coordinates: [  0.837002940000000,  0.357680330000000,  0.434089550000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.642319670000000,  0.479322610000000,  0.434089550000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.520677390000000,  0.162997060000000,  0.434089550000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.145989280000000,  0.975653000000000,  0.399243790000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.024347000000000,  0.170336270000000,  0.399243790000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.829663730000000,  0.854010720000000,  0.399243790000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.170336270000000,  0.145989280000000,  0.600756210000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.975653000000000,  0.829663730000000,  0.600756210000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.854010720000000,  0.024347000000000,  0.600756210000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.479322610000000,  0.837002940000000,  0.565910450000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.357680330000000,  0.520677390000000,  0.565910450000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.162997060000000,  0.642319670000000,  0.565910450000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.503669610000000,  0.691013660000000,  0.767422880000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.308986340000000,  0.812655940000000,  0.767422880000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.187344060000000,  0.496330390000000,  0.767422880000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.812655940000000,  0.308986340000000,  0.732577120000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.691013660000000,  0.503669610000000,  0.732577120000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.496330390000000,  0.187344060000000,  0.732577120000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.837002940000000,  0.479322610000000,  0.934089550000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 26    coordinates: [  0.642319670000000,  0.162997060000000,  0.934089550000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 27    coordinates: [  0.520677390000000,  0.357680330000000,  0.934089550000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 28    coordinates: [  0.145989280000000,  0.170336270000000,  0.899243790000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 29    coordinates: [  0.024347000000000,  0.854010720000000,  0.899243790000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.829663730000000,  0.975653000000000,  0.899243790000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.170336270000000,  0.024347000000000,  0.100756210000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.975653000000000,  0.145989280000000,  0.100756210000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 33    coordinates: [  0.854010720000000,  0.829663730000000,  0.100756210000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.479322610000000,  0.642319670000000,  0.065910450000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 35    coordinates: [  0.357680330000000,  0.837002940000000,  0.065910450000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.162997060000000,  0.520677390000000,  0.065910450000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 37    coordinates: [  0.503669610000000,  0.812655940000000,  0.267422880000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 38    coordinates: [  0.308986340000000,  0.496330390000000,  0.267422880000000 ]    mass: 35.453000    reduced_to: 14  - 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