# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38540724-745b-4ebc-a9d0-8311a84592d1/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 K4Nb11Al2O20F / I4/mmm (139) / materials id 557200](https://mdr.nims.go.jp/datasets/27c522a8-089c-40ee-8805-9a3b10adb5c4)

## 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:  - [    -4.412312560000000,     4.412312560000000,     6.351479635000000 ] # a  - [     4.412312560000000,    -4.412312560000000,     6.351479635000000 ] # b  - [     4.412312560000000,     4.412312560000000,    -6.351479635000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.807784340000000,  0.307784340000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.192215660000000,  0.500000000000000,  0.692215660000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.807784340000000,  0.500000000000000,  0.307784340000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.192215660000000,  0.692215660000000 ]    mass: 39.098300  - symbol: Nb # 5    coordinates: [  0.000871850000000,  0.324226450000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.324226450000000,  0.000871850000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.000871850000000,  0.000871850000000,  0.676645400000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.675773550000000,  0.675773550000000,  0.676645400000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.324226450000000,  0.324226450000000,  0.323354600000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.999128150000000,  0.999128150000000,  0.323354600000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.675773550000000,  0.999128150000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.316073210000000,  0.316073210000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.683926790000000,  0.683926790000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.999128150000000,  0.675773550000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Al # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: O  # 18    coordinates: [  0.839557620000000,  0.508470100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.160442380000000,  0.491529900000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.495321940000000,  0.834174990000000,  0.661146950000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.173028040000000,  0.834174990000000,  0.338853050000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.508470100000000,  0.508470100000000,  0.668912480000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.160442380000000,  0.160442380000000,  0.668912480000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.830209310000000,  0.830209310000000,  0.660418620000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.830209310000000,  0.169790690000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.491529900000000,  0.160442380000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.169790690000000,  0.830209310000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.508470100000000,  0.839557620000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.169790690000000,  0.169790690000000,  0.339581380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.826971960000000,  0.165825010000000,  0.661146950000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.839557620000000,  0.839557620000000,  0.331087520000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.491529900000000,  0.491529900000000,  0.331087520000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.834174990000000,  0.173028040000000,  0.338853050000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.504678060000000,  0.165825010000000,  0.338853050000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.834174990000000,  0.495321940000000,  0.661146950000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.165825010000000,  0.826971960000000,  0.661146950000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.165825010000000,  0.504678060000000,  0.338853050000000 ]    mass: 15.999400  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.113319261317244,     0.078721814243840 ] # a*  - [     0.113319261317244,     0.000000000000000,     0.078721814243840 ] # b*  - [     0.113319261317244,     0.113319261317244,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.824625120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.824625120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.702959269999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.807784340000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.692215660000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.807784340000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.692215660000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.307784340000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.192215660000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.307784340000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.192215660000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Nb # 9    coordinates: [  0.161677300000000,  0.838322700000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.838322700000000,  0.161677300000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.838322700000000,  0.838322700000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.338322700000000,  0.338322700000000,  0.337450850000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.161677300000000,  0.161677300000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.661677300000000,  0.661677300000000,  0.337450850000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.661677300000000,  0.338322700000000,  0.337450850000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.316073210000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.183926790000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 19    coordinates: [  0.338322700000000,  0.661677300000000,  0.337450850000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.661677300000000,  0.338322700000000,  0.662549150000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 21    coordinates: [  0.338322700000000,  0.661677300000000,  0.662549150000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 22    coordinates: [  0.338322700000000,  0.338322700000000,  0.662549150000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 23    coordinates: [  0.838322700000000,  0.838322700000000,  0.837450850000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 24    coordinates: [  0.661677300000000,  0.661677300000000,  0.662549150000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 25    coordinates: [  0.161677300000000,  0.161677300000000,  0.837450850000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 26    coordinates: [  0.161677300000000,  0.838322700000000,  0.837450850000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.816073210000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.683926790000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 30    coordinates: [  0.838322700000000,  0.161677300000000,  0.837450850000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 32  - symbol: O  # 35    coordinates: [  0.334456240000000,  0.665543760000000,  0.174013860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.165543760000000,  0.834456240000000,  0.325986140000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.161146950000000,  0.334174990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.838853050000000,  0.334174990000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.334456240000000,  0.334456240000000,  0.174013860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.834456240000000,  0.834456240000000,  0.325986140000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.330209310000000,  0.330209310000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.169790690000000,  0.830209310000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.834456240000000,  0.165543760000000,  0.325986140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.330209310000000,  0.669790690000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.665543760000000,  0.334456240000000,  0.174013860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.169790690000000,  0.169790690000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.661146950000000,  0.165825010000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.665543760000000,  0.665543760000000,  0.174013860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.165543760000000,  0.165543760000000,  0.325986140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.838853050000000,  0.500000000000000,  0.334174990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.338853050000000,  0.165825010000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.161146950000000,  0.500000000000000,  0.334174990000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.661146950000000,  0.000000000000000,  0.165825010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.338853050000000,  0.000000000000000,  0.165825010000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.834456240000000,  0.165543760000000,  0.674013860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.665543760000000,  0.334456240000000,  0.825986140000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.661146950000000,  0.834174990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.338853050000000,  0.834174990000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.834456240000000,  0.834456240000000,  0.674013860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.334456240000000,  0.334456240000000,  0.825986140000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.830209310000000,  0.830209310000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.669790690000000,  0.330209310000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 63    coordinates: [  0.334456240000000,  0.665543760000000,  0.825986140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.830209310000000,  0.169790690000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.165543760000000,  0.834456240000000,  0.674013860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.669790690000000,  0.669790690000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.161146950000000,  0.665825010000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.165543760000000,  0.165543760000000,  0.674013860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 69    coordinates: [  0.665543760000000,  0.665543760000000,  0.825986140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.338853050000000,  0.000000000000000,  0.834174990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.838853050000000,  0.665825010000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.661146950000000,  0.000000000000000,  0.834174990000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 73    coordinates: [  0.161146950000000,  0.500000000000000,  0.665825010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.838853050000000,  0.500000000000000,  0.665825010000000 ]    mass: 15.999400    reduced_to: 54  - symbol: F  # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 75  - symbol: F  # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 75supercell:  lattice:  - [     8.824625120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.824625120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.702959269999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.807784340000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.692215660000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.807784340000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.692215660000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.307784340000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.192215660000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.307784340000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.192215660000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Nb # 9    coordinates: [  0.161677300000000,  0.838322700000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.838322700000000,  0.161677300000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.838322700000000,  0.838322700000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.338322700000000,  0.338322700000000,  0.337450850000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.161677300000000,  0.161677300000000,  0.162549150000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.661677300000000,  0.661677300000000,  0.337450850000000 ]    mass: 92.906380    reduced_to: 14  - 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