# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2868fa72-2eea-4e9f-a314-0f8b73184a32/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 Li2Sn(PO3)4 / P4/nbm (125) / materials id 26855](https://mdr.nims.go.jp/datasets/f0c55d32-6793-4cf4-8f9d-846d36939d10)

## 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: "P4/nbm"  number: 125  Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     9.713899769999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.713899769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.625709070000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 5    coordinates: [  0.424930940000000,  0.714423710000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.575069060000000,  0.714423710000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.893147530000000,  0.606852470000000,  0.159133470000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.106852470000000,  0.606852470000000,  0.840866530000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.285576290000000,  0.575069060000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.714423710000000,  0.575069060000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.714423710000000,  0.424930940000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.285576290000000,  0.424930940000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.106852470000000,  0.393147530000000,  0.159133470000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.893147530000000,  0.393147530000000,  0.840866530000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.575069060000000,  0.285576290000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.424930940000000,  0.285576290000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.075069060000000,  0.214423710000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.924930940000000,  0.214423710000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.606852470000000,  0.106852470000000,  0.159133470000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.393147530000000,  0.106852470000000,  0.840866530000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.214423710000000,  0.075069060000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.785576290000000,  0.075069060000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.214423710000000,  0.924930940000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.785576290000000,  0.924930940000000,  0.235839240000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.393147530000000,  0.893147530000000,  0.159133470000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.606852470000000,  0.893147530000000,  0.840866530000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.924930940000000,  0.785576290000000,  0.764160760000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.075069060000000,  0.785576290000000,  0.235839240000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.711445190000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.211445190000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.788554810000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.288554810000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.500000000000000,  0.211445190000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.711445190000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.288554810000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.788554810000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Sn # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.102945266440607,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102945266440607,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.216183072663495 ] # c*unit_cell:  lattice:  - [     9.713899769999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.713899769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.625709070000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.424930940000000,  0.714423710000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.575069060000000,  0.714423710000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.893147530000000,  0.606852470000000,  0.159133470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.106852470000000,  0.606852470000000,  0.840866530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.285576290000000,  0.575069060000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.714423710000000,  0.575069060000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.714423710000000,  0.424930940000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.285576290000000,  0.424930940000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.106852470000000,  0.393147530000000,  0.159133470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.893147530000000,  0.393147530000000,  0.840866530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.575069060000000,  0.285576290000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.424930940000000,  0.285576290000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.075069060000000,  0.214423710000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.924930940000000,  0.214423710000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.606852470000000,  0.106852470000000,  0.159133470000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.393147530000000,  0.106852470000000,  0.840866530000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.214423710000000,  0.075069060000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.785576290000000,  0.075069060000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.214423710000000,  0.924930940000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.785576290000000,  0.924930940000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.393147530000000,  0.893147530000000,  0.159133470000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.606852470000000,  0.893147530000000,  0.840866530000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.924930940000000,  0.785576290000000,  0.764160760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.075069060000000,  0.785576290000000,  0.235839240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.711445190000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.211445190000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.788554810000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.288554810000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.500000000000000,  0.211445190000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.711445190000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.288554810000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.788554810000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Sn # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 38supercell:  lattice:  - [     9.713899769999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.713899769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.877127210000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.424930940000000,  0.714423710000000,  0.254720253333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.424930940000000,  0.714423710000000,  0.588053586666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.424930940000000,  0.714423710000000,  0.921386920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.575069060000000,  0.714423710000000,  0.078613080000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.575069060000000,  0.714423710000000,  0.411946413333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.575069060000000,  0.714423710000000,  0.745279746666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.893147530000000,  0.606852470000000,  0.053044490000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.893147530000000,  0.606852470000000,  0.386377823333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.893147530000000,  0.606852470000000,  0.719711156666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.106852470000000,  0.606852470000000,  0.280288843333333 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.106852470000000,  0.606852470000000,  0.613622176666667 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.106852470000000,  0.606852470000000,  0.946955510000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.285576290000000,  0.575069060000000,  0.078613080000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.285576290000000,  0.575069060000000,  0.411946413333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.285576290000000,  0.575069060000000,  0.745279746666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.714423710000000,  0.575069060000000,  0.254720253333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.714423710000000,  0.575069060000000,  0.588053586666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.714423710000000,  0.575069060000000,  0.921386920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.714423710000000,  0.424930940000000,  0.078613080000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.714423710000000,  0.424930940000000,  0.411946413333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.714423710000000,  0.424930940000000,  0.745279746666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.285576290000000,  0.424930940000000,  0.254720253333333 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.285576290000000,  0.424930940000000,  0.588053586666667 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.285576290000000,  0.424930940000000,  0.921386920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.106852470000000,  0.393147530000000,  0.053044490000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.106852470000000,  0.393147530000000,  0.386377823333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.106852470000000,  0.393147530000000,  0.719711156666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.893147530000000,  0.393147530000000,  0.280288843333333 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.893147530000000,  0.393147530000000,  0.613622176666667 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.893147530000000,  0.393147530000000,  0.946955510000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.575069060000000,  0.285576290000000,  0.254720253333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.575069060000000,  0.285576290000000,  0.588053586666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.575069060000000,  0.285576290000000,  0.921386920000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.424930940000000,  0.285576290000000,  0.078613080000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.424930940000000,  0.285576290000000,  0.411946413333333 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.424930940000000,  0.285576290000000,  0.745279746666667 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.075069060000000,  0.214423710000000,  0.254720253333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.075069060000000,  0.214423710000000,  0.588053586666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.075069060000000,  0.214423710000000,  0.921386920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.924930940000000,  0.214423710000000,  0.078613080000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.924930940000000,  0.214423710000000,  0.411946413333333 ]    mass: 15.999400    reduced_to: 52  - 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