# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc268064-23ba-4344-af89-352d85e8d846/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 Na3Li3In2F12 / Ia-3d (230) / materials id 6527](https://mdr.nims.go.jp/datasets/ce1b7eed-bfc1-467a-8992-80993e61033f)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"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:  - [    -6.326625510000000,     6.326625510000000,     6.326625510000000 ] # a  - [     6.326625510000000,    -6.326625510000000,     6.326625510000000 ] # b  - [     6.326625510000000,     6.326625510000000,    -6.326625510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000  - symbol: F  # 13    coordinates: [  0.097840520000000,  0.975724240000000,  0.682772340000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.524275760000000,  0.622116280000000,  0.707048100000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.622116280000000,  0.707048100000000,  0.524275760000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.707048100000000,  0.524275760000000,  0.622116280000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.817227660000000,  0.524275760000000,  0.402159480000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.415068180000000,  0.817227660000000,  0.792951900000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.682772340000000,  0.084931820000000,  0.707048100000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.877883720000000,  0.402159480000000,  0.084931820000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.622116280000000,  0.415068180000000,  0.097840520000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.415068180000000,  0.097840520000000,  0.622116280000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.707048100000000,  0.682772340000000,  0.084931820000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.097840520000000,  0.622116280000000,  0.415068180000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.524275760000000,  0.402159480000000,  0.817227660000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.402159480000000,  0.817227660000000,  0.524275760000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.084931820000000,  0.707048100000000,  0.682772340000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.792951900000000,  0.877883720000000,  0.975724240000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.975724240000000,  0.792951900000000,  0.877883720000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.792951900000000,  0.415068180000000,  0.817227660000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.402159480000000,  0.084931820000000,  0.877883720000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.975724240000000,  0.682772340000000,  0.097840520000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.084931820000000,  0.877883720000000,  0.402159480000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.817227660000000,  0.792951900000000,  0.415068180000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.682772340000000,  0.097840520000000,  0.975724240000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.877883720000000,  0.975724240000000,  0.792951900000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.902159480000000,  0.024275760000000,  0.317227660000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.475724240000000,  0.377883720000000,  0.292951900000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.377883720000000,  0.292951900000000,  0.475724240000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.292951900000000,  0.475724240000000,  0.377883720000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.182772340000000,  0.475724240000000,  0.597840520000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.584931820000000,  0.182772340000000,  0.207048100000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.317227660000000,  0.915068180000000,  0.292951900000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.122116280000000,  0.597840520000000,  0.915068180000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.377883720000000,  0.584931820000000,  0.902159480000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.584931820000000,  0.902159480000000,  0.377883720000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.292951900000000,  0.317227660000000,  0.915068180000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.902159480000000,  0.377883720000000,  0.584931820000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.475724240000000,  0.597840520000000,  0.182772340000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.597840520000000,  0.182772340000000,  0.475724240000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.915068180000000,  0.292951900000000,  0.317227660000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.207048100000000,  0.122116280000000,  0.024275760000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.024275760000000,  0.207048100000000,  0.122116280000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.207048100000000,  0.584931820000000,  0.182772340000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.597840520000000,  0.915068180000000,  0.122116280000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.024275760000000,  0.317227660000000,  0.902159480000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.915068180000000,  0.122116280000000,  0.597840520000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.182772340000000,  0.207048100000000,  0.584931820000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.317227660000000,  0.902159480000000,  0.024275760000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.122116280000000,  0.024275760000000,  0.207048100000000 ]    mass: 18.998403  - symbol: Na # 61    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 65    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 66    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Na # 67    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 68    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 69    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769  - symbol: Na # 70    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 71    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 72    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 22.989769  - symbol: In # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 75    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 77    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 79    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 80    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.079031072600976,     0.079031072600976 ] # a*  - [     0.079031072600976,     0.000000000000000,     0.079031072600976 ] # b*  - [     0.079031072600976,     0.079031072600976,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.653251020000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.653251020000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.653251020000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.280328030000000,  0.402444310000000,  0.695396210000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.902444310000000,  0.804603790000000,  0.719671970000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.804603790000000,  0.719671970000000,  0.902444310000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.719671970000000,  0.902444310000000,  0.804603790000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.054603790000000,  0.347555690000000,  0.469671970000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.097555690000000,  0.695396210000000,  0.719671970000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.054603790000000,  0.652444310000000,  0.030328030000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.304603790000000,  0.780328030000000,  0.097555690000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.445396210000000,  0.652444310000000,  0.969671970000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.152444310000000,  0.469671970000000,  0.945396210000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.030328030000000,  0.054603790000000,  0.652444310000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.469671970000000,  0.945396210000000,  0.152444310000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.347555690000000,  0.469671970000000,  0.054603790000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.969671970000000,  0.554603790000000,  0.847555690000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.152444310000000,  0.530328030000000,  0.554603790000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.030328030000000,  0.945396210000000,  0.847555690000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.847555690000000,  0.030328030000000,  0.945396210000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.219671970000000,  0.597555690000000,  0.195396210000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.280328030000000,  0.597555690000000,  0.804603790000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.902444310000000,  0.195396210000000,  0.780328030000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.597555690000000,  0.804603790000000,  0.280328030000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.195396210000000,  0.219671970000000,  0.597555690000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.195396210000000,  0.780328030000000,  0.902444310000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.945396210000000,  0.847555690000000,  0.030328030000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.219671970000000,  0.097555690000000,  0.804603790000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.597555690000000,  0.695396210000000,  0.780328030000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.695396210000000,  0.780328030000000,  0.597555690000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.780328030000000,  0.597555690000000,  0.695396210000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.445396210000000,  0.152444310000000,  0.030328030000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.402444310000000,  0.804603790000000,  0.780328030000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.445396210000000,  0.847555690000000,  0.469671970000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.195396210000000,  0.719671970000000,  0.402444310000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.054603790000000,  0.847555690000000,  0.530328030000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.347555690000000,  0.030328030000000,  0.554603790000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.469671970000000,  0.445396210000000,  0.847555690000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.030328030000000,  0.554603790000000,  0.347555690000000 ]    mass: 18.998403    reduced_to: 60  - symbol: F  # 61    coordinates: [  0.152444310000000,  0.030328030000000,  0.445396210000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.530328030000000,  0.945396210000000,  0.652444310000000 ]    mass: 18.998403    reduced_to: 62  - 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