# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6535db90-95c8-4604-92d2-63b59c105985/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 K2Te / Fm-3m (225) / materials id 1747](https://mdr.nims.go.jp/datasets/1d7a8c46-53d9-467f-a4bc-351d5fab828e)

## 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,     4.063370390000000,     4.063370390000000 ] # a  - [     4.063370390000000,     0.000000000000000,     4.063370390000000 ] # b  - [     4.063370390000000,     4.063370390000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.123050559513478,     0.123050559513478,     0.123050559513478 ] # a*  - [     0.123050559513478,    -0.123050559513478,     0.123050559513478 ] # b*  - [     0.123050559513478,     0.123050559513478,    -0.123050559513478 ] # c*unit_cell:  lattice:  - [     8.126740780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.126740780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.126740780000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Te # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 9supercell:  lattice:  - [    16.253481560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.253481560000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.253481560000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 17    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 49    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 50    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 51    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 52    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 54    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 55    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 56    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Te # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 65born_effective_charge:- # 1 (K)  - [  0.966018700000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.966018700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.966018700000000 ]- # 2 (K)  - [  0.966018700000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.966018700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.966018700000000 ]- # 3 (Te)  - [ -1.932037400000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.932037400000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.932037400000000 ]dielectric_constant:  - [  3.655201190000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.655201190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.655201190000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0150675900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002679900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000853200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000700200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000853200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000700200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001034400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000458400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030325600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030682000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000083400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000084100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000083400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000084100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000285800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000284000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003081700000000,  0.0001013300000000, -0.0001013300000000 ]  - [   0.0001033400000000, -0.0000327200000000,  0.0000327200000000 ]  - [  -0.0003093400000000,  0.0001017100000000,  0.0001017100000000 ]  - [   0.0001038500000000, -0.0000331300000000, -0.0000331300000000 ]  - [  -0.0003093400000000, -0.0001017100000000, -0.0001017100000000 ]  - [   0.0001038500000000,  0.0000331300000000,  0.0000331300000000 ]  - [  -0.0003081700000000, -0.0001013300000000,  0.0001013300000000 ]  - [   0.0001033400000000,  0.0000327200000000, -0.0000327200000000 ]  - [  -0.0000190000000000, -0.0000678500000000,  0.0000678500000000 ]  - [   0.0002186600000000,  0.0001436700000000, -0.0001436700000000 ]  - [   0.0002188600000000,  0.0001436300000000,  0.0001436300000000 ]  - [  -0.0000192900000000, -0.0000683600000000, -0.0000683600000000 ]  - [   0.0002188600000000, -0.0001436300000000, -0.0001436300000000 ]  - [  -0.0000192900000000,  0.0000683600000000,  0.0000683600000000 ]  - [  -0.0000190000000000,  0.0000678500000000, -0.0000678500000000 ]  - [   0.0002186600000000, -0.0001436700000000,  0.0001436700000000 ]  - [   0.0002297800000000, -0.0001022900000000,  0.0003019600000000 ]  - [   0.0002299400000000, -0.0001007500000000, -0.0003035300000000 ]  - [   0.0000181800000000,  0.0000330600000000,  0.0000016400000000 ]  - [   0.0000181100000000,  0.0000327800000000, -0.0000017500000000 ]  - [   0.0002297800000000,  0.0001022900000000, -0.0003019600000000 ]  - [   0.0002299400000000,  0.0001007500000000,  0.0003035300000000 ]  - 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