# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfc77695-43ed-4efb-a6ae-2d2b68ffb1f0/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 KLi6TaO6 / R-3m (166) / materials id 9059](https://mdr.nims.go.jp/datasets/d0c0d997-77d1-48bd-8f9d-6306f99bb4ca)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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,   2 ]primitive_cell:  lattice:  - [     4.097116106666670,     2.365471086666664,     2.399312156666664 ] # a  - [    -4.097116103333329,     2.365471086666664,     2.399312156666664 ] # b  - [    -0.000000003333329,    -4.730942173333336,     2.399312156666664 ] # c  points:  - symbol: Li # 1    coordinates: [  0.656329180000000,  0.343670830000002,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.343670820000000,  1.000000000000000,  0.656329180000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.343670830000002,  0.656329180000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.656329180000000,  1.000000000000000,  0.343670820000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.343670820000000,  0.656329190000002,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.656329190000002,  0.343670820000000 ]    mass: 6.941000  - symbol: O  # 7    coordinates: [  0.272010740000000,  0.272010750000002,  0.915927420000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.915927420000000,  0.272010750000002,  0.272010740000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.727989250000000,  0.727989250000002,  0.084072570000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.084072570000000,  0.727989250000003,  0.727989250000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.727989250000000,  0.084072570000002,  0.727989250000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.272010740000000,  0.915927430000002,  0.272010740000000 ]    mass: 15.999400  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 39.098300  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.122037059040093,     0.070458128785726,     0.138928706048999 ] # a*  - [    -0.122037059040093,     0.070458128957696,     0.138928706048999 ] # b*  - [     0.000000000000000,    -0.140916257743422,     0.138928706048999 ] # c*unit_cell:  lattice:  - [     8.194232209999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.097116100000000,     7.096413260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.197936470000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.989662510000000,  0.666666670000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.343670820000000,  0.343670820000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.010337490000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.656329180000000,  0.656329180000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.677004150000000,  0.666666670000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.333333330000000,  0.322995850000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.656329180000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.010337490000000,  0.677004150000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.343670820000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.322995850000000,  0.989662510000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.343670820000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.656329180000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.322995850000000,  0.333333330000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.677004150000000,  0.010337490000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.666666670000000,  0.677004150000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.989662510000000,  0.322995850000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.010337490000000,  0.333333330000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.666666670000000,  0.989662510000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.452027770000000,  0.904055550000000,  0.819982970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.095944450000000,  0.547972230000000,  0.819982970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.881305560000000,  0.762611120000000,  0.846683690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.237388880000000,  0.118694440000000,  0.846683690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.881305560000000,  0.118694440000000,  0.846683690000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.452027770000000,  0.547972230000000,  0.819982970000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.118694440000000,  0.237388880000000,  0.153316310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.762611120000000,  0.881305560000000,  0.153316310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 27    coordinates: [  0.547972230000000,  0.095944450000000,  0.180017030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.904055550000000,  0.452027770000000,  0.180017030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.547972230000000,  0.452027770000000,  0.180017030000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.118694440000000,  0.881305560000000,  0.153316310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.785361100000000,  0.570722220000000,  0.486649640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.429277780000000,  0.214638900000000,  0.486649640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.214638900000000,  0.429277780000000,  0.513350360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.570722220000000,  0.785361100000000,  0.513350360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.214638900000000,  0.785361100000000,  0.513350360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.785361100000000,  0.214638900000000,  0.486649640000000 ]    mass: 15.999400    reduced_to: 24  - symbol: K  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: Ta # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 40supercell:  lattice:  - [     8.194232209999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.097116100000000,     7.096413260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.395872940000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.989662510000000,  0.666666670000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.989662510000000,  0.666666670000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.343670820000000,  0.343670820000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.343670820000000,  0.343670820000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.333333330000000,  0.010337490000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.333333330000000,  0.010337490000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.656329180000000,  0.656329180000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.656329180000000,  0.656329180000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.677004150000000,  0.666666670000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.677004150000000,  0.666666670000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.333333330000000,  0.322995850000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.333333330000000,  0.322995850000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.656329180000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.656329180000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.010337490000000,  0.677004150000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.010337490000000,  0.677004150000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.343670820000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.000000000000000,  0.343670820000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 19    coordinates: [  0.322995850000000,  0.989662510000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.322995850000000,  0.989662510000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.343670820000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.343670820000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 23    coordinates: [  0.000000000000000,  0.656329180000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.000000000000000,  0.656329180000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 25    coordinates: [  0.322995850000000,  0.333333330000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.322995850000000,  0.333333330000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.677004150000000,  0.010337490000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 28    coordinates: [  0.677004150000000,  0.010337490000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 29    coordinates: [  0.666666670000000,  0.677004150000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 30    coordinates: [  0.666666670000000,  0.677004150000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 31    coordinates: [  0.989662510000000,  0.322995850000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 32    coordinates: [  0.989662510000000,  0.322995850000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 33    coordinates: [  0.010337490000000,  0.333333330000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 34    coordinates: [  0.010337490000000,  0.333333330000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 35    coordinates: [  0.666666670000000,  0.989662510000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 36    coordinates: [  0.666666670000000,  0.989662510000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.452027770000000,  0.904055550000000,  0.409991485000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.452027770000000,  0.904055550000000,  0.909991485000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.095944450000000,  0.547972230000000,  0.409991485000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.095944450000000,  0.547972230000000,  0.909991485000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.881305560000000,  0.762611120000000,  0.423341845000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.881305560000000,  0.762611120000000,  0.923341845000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.237388880000000,  0.118694440000000,  0.423341845000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.237388880000000,  0.118694440000000,  0.923341845000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.881305560000000,  0.118694440000000,  0.423341845000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.881305560000000,  0.118694440000000,  0.923341845000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.452027770000000,  0.547972230000000,  0.409991485000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.452027770000000,  0.547972230000000,  0.909991485000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.118694440000000,  0.237388880000000,  0.076658155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.118694440000000,  0.237388880000000,  0.576658155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.762611120000000,  0.881305560000000,  0.076658155000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.762611120000000,  0.881305560000000,  0.576658155000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 53    coordinates: [  0.547972230000000,  0.095944450000000,  0.090008515000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.547972230000000,  0.095944450000000,  0.590008515000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 55    coordinates: [  0.904055550000000,  0.452027770000000,  0.090008515000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.904055550000000,  0.452027770000000,  0.590008515000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 57    coordinates: [  0.547972230000000,  0.452027770000000,  0.090008515000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 58    coordinates: [  0.547972230000000,  0.452027770000000,  0.590008515000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 59    coordinates: [  0.118694440000000,  0.881305560000000,  0.076658155000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 60    coordinates: [  0.118694440000000,  0.881305560000000,  0.576658155000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 61    coordinates: [  0.785361100000000,  0.570722220000000,  0.243324820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.785361100000000,  0.570722220000000,  0.743324820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.429277780000000,  0.214638900000000,  0.243324820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.429277780000000,  0.214638900000000,  0.743324820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.214638900000000,  0.429277780000000,  0.256675180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.214638900000000,  0.429277780000000,  0.756675180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.570722220000000,  0.785361100000000,  0.256675180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.570722220000000,  0.785361100000000,  0.756675180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.214638900000000,  0.785361100000000,  0.256675180000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.214638900000000,  0.785361100000000,  0.756675180000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.785361100000000,  0.214638900000000,  0.243324820000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.785361100000000,  0.214638900000000,  0.743324820000000 ]    mass: 15.999400    reduced_to: 47  - symbol: K  # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: Ta # 79    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 80    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 81    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 82    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 79  - symbol: Ta # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 79displacements:- atom:    1  displacement:    [  -0.0049999999945616,  0.0086602540409843,  0.0000000000000000 ]  forces:  - 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