# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d144c3d6-d1d9-4270-b11c-0c84d372d000/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 Li2Te / Fm-3m (225) / materials id 2530](https://mdr.nims.go.jp/datasets/ca2f3459-ee6d-4cfb-8da3-a02a562cba94)

## 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,     3.221683510000000,     3.221683510000000 ] # a  - [     3.221683510000000,     0.000000000000000,     3.221683510000000 ] # b  - [     3.221683510000000,     3.221683510000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.155198360871891,     0.155198360871891,     0.155198360871891 ] # a*  - [     0.155198360871891,    -0.155198360871891,     0.155198360871891 ] # b*  - [     0.155198360871891,     0.155198360871891,    -0.155198360871891 ] # c*unit_cell:  lattice:  - [     6.443367020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.443367020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.443367020000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    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:  - [    12.886734040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.886734040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.886734040000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    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 (Li)  - [  0.970517470000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.970517470000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.970517470000000 ]- # 2 (Li)  - [  0.970517470000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.970517470000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.970517470000000 ]- # 3 (Te)  - [ -1.941034950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.941034950000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.941034950000000 ]dielectric_constant:  - [  5.162597620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.162597620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.162597620000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0213506100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002395900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000758000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001242200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000758000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001242200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003981200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000747600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000387100000000,  0.0000514100000000,  0.0000514100000000 ]  - [   0.0006124900000000, -0.0002244700000000, -0.0002244700000000 ]  - [   0.0006122200000000, -0.0002251900000000,  0.0002251900000000 ]  - [  -0.0000386000000000,  0.0000503400000000, -0.0000503400000000 ]  - [   0.0006122200000000,  0.0002251900000000, -0.0002251900000000 ]  - [  -0.0000386000000000, -0.0000503400000000,  0.0000503400000000 ]  - [  -0.0000387100000000, -0.0000514100000000, -0.0000514100000000 ]  - [   0.0006124900000000,  0.0002244700000000,  0.0002244700000000 ]  - [  -0.0007581800000000, -0.0003314600000000, -0.0003314600000000 ]  - [   0.0001397100000000,  0.0000662600000000,  0.0000662600000000 ]  - [  -0.0007649700000000, -0.0003295500000000,  0.0003295500000000 ]  - [   0.0001458500000000,  0.0000656200000000, -0.0000656200000000 ]  - [  -0.0007649700000000,  0.0003295500000000, -0.0003295500000000 ]  - [   0.0001458500000000, -0.0000656200000000,  0.0000656200000000 ]  - [  -0.0007581800000000,  0.0003314600000000,  0.0003314600000000 ]  - [   0.0001397100000000, -0.0000662600000000, -0.0000662600000000 ]  - [   0.0030100800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030723300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000305800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000213600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000305800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000213600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001651200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001577800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004303400000000,  0.0003344300000000,  0.0004196900000000 ]  - [   0.0004358300000000,  0.0003279700000000, -0.0004215000000000 ]  - [   0.0000527100000000, -0.0000710100000000, -0.0000526600000000 ]  - [   0.0000549600000000, -0.0000625400000000,  0.0000530800000000 ]  - [   0.0004303400000000, -0.0003344300000000, -0.0004196900000000 ]  - [   0.0004358300000000, -0.0003279700000000,  0.0004215000000000 ]  - 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