# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fde4e756-2190-40f4-8f2e-0a71ec29036b/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 Li5TaO5 / C2/c (15) / materials id 770469](https://mdr.nims.go.jp/datasets/ba29c5b8-5cda-44da-9960-74f2ba23f34c)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.830728780000000,    -4.594038740000000,    -0.000972295000000 ] # a  - [     2.830728780000000,     4.594038740000000,    -0.000972295000000 ] # b  - [    -2.279430020000000,     0.000000000000000,     8.673081450000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.225571870000000,  0.455731850000000,  0.957171250000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.952750780000000,  0.299115920000000,  0.561150760000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.455731850000000,  0.225571870000000,  0.457171250000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.299115920000000,  0.952750780000000,  0.061150760000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.668750330000000,  0.331249670000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.331249670000000,  0.668750330000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.700884080000000,  0.047249220000000,  0.938849240000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.544268150000000,  0.774428130000000,  0.542828750000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.047249220000000,  0.700884080000000,  0.438849240000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.774428130000000,  0.544268150000000,  0.042828750000000 ]    mass: 6.941000  - symbol: Ta # 11    coordinates: [  0.087408860000000,  0.912591140000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.912591140000000,  0.087408860000000,  0.250000000000000 ]    mass: 180.947880  - symbol: O  # 13    coordinates: [  0.426024550000000,  0.201401190000000,  0.912232440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.009808250000000,  0.671949930000000,  0.894118380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.201401190000000,  0.426024550000000,  0.412232440000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.884155320000000,  0.115844680000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.671949930000000,  0.009808250000000,  0.394118380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.328050070000000,  0.990191750000000,  0.605881620000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.115844680000000,  0.884155320000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.798598810000000,  0.573975450000000,  0.587767560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.990191750000000,  0.328050070000000,  0.105881620000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.573975450000000,  0.798598810000000,  0.087767560000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176648905244040,    -0.108836696488110,     0.046426269594574 ] # a*  - [     0.176648905244039,     0.108836696488110,     0.046426269594574 ] # b*  - [     0.000039606418622,     0.000000000000000,     0.115309683856317 ] # c*unit_cell:  lattice:  - [     5.661457560000000,     0.000000000000000,    -0.001944590000000 ] # a  - [     0.000000000000000,     9.188077480000000,     0.000000000000000 ] # b  - [    -2.279430020000000,     0.000000000000000,     8.673081450000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.340651860000000,  0.115079990000000,  0.957171250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.625933350000000,  0.673182570000000,  0.561150760000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.340651860000000,  0.884920010000000,  0.457171250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.625933350000000,  0.326817430000000,  0.061150760000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.831249670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.168750330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.374066650000000,  0.673182570000000,  0.938849240000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.659348140000000,  0.115079990000000,  0.542828750000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.374066650000000,  0.326817430000000,  0.438849240000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.659348140000000,  0.884920010000000,  0.042828750000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.840651860000000,  0.615079990000000,  0.957171250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.125933350000000,  0.173182570000000,  0.561150760000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 13    coordinates: [  0.840651860000000,  0.384920010000000,  0.457171250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 14    coordinates: [  0.125933350000000,  0.826817430000000,  0.061150760000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.331249670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.668750330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 17    coordinates: [  0.874066650000000,  0.173182570000000,  0.938849240000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 18    coordinates: [  0.159348140000000,  0.615079990000000,  0.542828750000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 19    coordinates: [  0.874066650000000,  0.826817430000000,  0.438849240000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 20    coordinates: [  0.159348140000000,  0.384920010000000,  0.042828750000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Ta # 21    coordinates: [  0.500000000000000,  0.412591140000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.500000000000000,  0.587408860000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 22  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.912591140000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 24    coordinates: [  0.000000000000000,  0.087408860000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.313712870000000,  0.887688320000000,  0.912232440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.340879090000000,  0.331070840000000,  0.894118380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.313712870000000,  0.112311680000000,  0.412232440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.615844680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.340879090000000,  0.668929160000000,  0.394118380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.659120910000000,  0.331070840000000,  0.605881620000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.384155320000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.686287130000000,  0.887688320000000,  0.587767560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.659120910000000,  0.668929160000000,  0.105881620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.686287130000000,  0.112311680000000,  0.087767560000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.813712870000000,  0.387688320000000,  0.912232440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.840879090000000,  0.831070840000000,  0.894118380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.813712870000000,  0.612311680000000,  0.412232440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.115844680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.840879090000000,  0.168929160000000,  0.394118380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.159120910000000,  0.831070840000000,  0.605881620000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.884155320000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 42    coordinates: [  0.186287130000000,  0.387688320000000,  0.587767560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 43    coordinates: [  0.159120910000000,  0.168929160000000,  0.105881620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.186287130000000,  0.612311680000000,  0.087767560000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    11.322915119999999,     0.000000000000000,    -0.003889180000000 ] # a  - [     0.000000000000000,     9.188077480000000,     0.000000000000000 ] # b  - [    -2.279430020000000,     0.000000000000000,     8.673081450000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.170325930000000,  0.115079990000000,  0.957171250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.670325930000000,  0.115079990000000,  0.957171250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.312966675000000,  0.673182570000000,  0.561150760000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.812966675000000,  0.673182570000000,  0.561150760000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.170325930000000,  0.884920010000000,  0.457171250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.670325930000000,  0.884920010000000,  0.457171250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.312966675000000,  0.326817430000000,  0.061150760000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.812966675000000,  0.326817430000000,  0.061150760000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.831249670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.831249670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.168750330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.168750330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.187033325000000,  0.673182570000000,  0.938849240000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.687033325000000,  0.673182570000000,  0.938849240000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.329674070000000,  0.115079990000000,  0.542828750000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.829674070000000,  0.115079990000000,  0.542828750000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.187033325000000,  0.326817430000000,  0.438849240000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.687033325000000,  0.326817430000000,  0.438849240000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.329674070000000,  0.884920010000000,  0.042828750000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.829674070000000,  0.884920010000000,  0.042828750000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.420325930000000,  0.615079990000000,  0.957171250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.920325930000000,  0.615079990000000,  0.957171250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.062966675000000,  0.173182570000000,  0.561150760000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 24    coordinates: [  0.562966675000000,  0.173182570000000,  0.561150760000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 25    coordinates: [  0.420325930000000,  0.384920010000000,  0.457171250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 26    coordinates: [  0.920325930000000,  0.384920010000000,  0.457171250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 27    coordinates: [  0.062966675000000,  0.826817430000000,  0.061150760000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 28    coordinates: [  0.562966675000000,  0.826817430000000,  0.061150760000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 29    coordinates: [  0.000000000000000,  0.331249670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.331249670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.668750330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.668750330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 33    coordinates: [  0.437033325000000,  0.173182570000000,  0.938849240000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 34    coordinates: [  0.937033325000000,  0.173182570000000,  0.938849240000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 35    coordinates: [  0.079674070000000,  0.615079990000000,  0.542828750000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 36    coordinates: [  0.579674070000000,  0.615079990000000,  0.542828750000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 37    coordinates: [  0.437033325000000,  0.826817430000000,  0.438849240000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 38    coordinates: [  0.937033325000000,  0.826817430000000,  0.438849240000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 39    coordinates: [  0.079674070000000,  0.384920010000000,  0.042828750000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 40    coordinates: [  0.579674070000000,  0.384920010000000,  0.042828750000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Ta # 41    coordinates: [  0.250000000000000,  0.412591140000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 42    coordinates: [  0.750000000000000,  0.412591140000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 43    coordinates: [  0.250000000000000,  0.587408860000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 44    coordinates: [  0.750000000000000,  0.587408860000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 45    coordinates: [  0.000000000000000,  0.912591140000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 46    coordinates: [  0.500000000000000,  0.912591140000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 47    coordinates: [  0.000000000000000,  0.087408860000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 48    coordinates: [  0.500000000000000,  0.087408860000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.156856435000000,  0.887688320000000,  0.912232440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.656856435000000,  0.887688320000000,  0.912232440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.170439545000000,  0.331070840000000,  0.894118380000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.670439545000000,  0.331070840000000,  0.894118380000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.156856435000000,  0.112311680000000,  0.412232440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.656856435000000,  0.112311680000000,  0.412232440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.615844680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.615844680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.170439545000000,  0.668929160000000,  0.394118380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.670439545000000,  0.668929160000000,  0.394118380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.329560455000000,  0.331070840000000,  0.605881620000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.829560455000000,  0.331070840000000,  0.605881620000000 ]    mass: 15.999400    reduced_to: 59  - 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symbol: O  # 69    coordinates: [  0.406856435000000,  0.387688320000000,  0.912232440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.906856435000000,  0.387688320000000,  0.912232440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.420439545000000,  0.831070840000000,  0.894118380000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.920439545000000,  0.831070840000000,  0.894118380000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 73    coordinates: [  0.406856435000000,  0.612311680000000,  0.412232440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.906856435000000,  0.612311680000000,  0.412232440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.115844680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.115844680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - 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