# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b838c7c-9c1c-40a9-a601-1d946cd27f9a/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 LiSnPO4 / P31c (159) / materials id 26725](https://mdr.nims.go.jp/datasets/3175011b-f0df-484b-9480-3e0df535f732)

## 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: "P31c"  number: 159  Hall_symbol: "P 3 -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.795818580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.897909300000000,     6.751376930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.147617390000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.210304940000000,  0.231322090000000,  0.747051000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.021017150000000,  0.789695060000000,  0.747051000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.231322090000000,  0.210304940000000,  0.247051000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.768677910000000,  0.978982850000000,  0.747051000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.789695060000000,  0.021017150000000,  0.247051000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.978982850000000,  0.768677910000000,  0.247051000000000 ]    mass: 6.941000  - symbol: O  # 7    coordinates: [  0.102090660000000,  0.214492410000000,  0.555274050000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.222386990000000,  0.448974200000000,  0.855856030000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.223494480000000,  0.449931100000000,  0.195342490000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.226436640000000,  0.776505520000000,  0.195342490000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.652918380000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.846470590000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.399741360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.112401750000000,  0.897909340000000,  0.555274050000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.226587200000000,  0.777613010000000,  0.855856030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.551025800000000,  0.773412800000000,  0.855856030000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.214492410000000,  0.102090660000000,  0.055274050000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.550068900000000,  0.773563360000000,  0.195342490000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.448974200000000,  0.222386990000000,  0.355856030000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.785507590000000,  0.887598250000000,  0.555274050000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.449931100000000,  0.223494480000000,  0.695342490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.776505520000000,  0.226436640000000,  0.695342490000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.152918380000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.899741360000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.897909340000000,  0.112401750000000,  0.055274050000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.777613010000000,  0.226587200000000,  0.355856030000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.773412800000000,  0.551025800000000,  0.355856030000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.773563360000000,  0.550068900000000,  0.695342490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.887598250000000,  0.785507590000000,  0.055274050000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.346470590000000 ]    mass: 15.999400  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.498261320000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.998261320000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.805438810000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.247578400000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.305438810000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.747578400000000 ]    mass: 30.973762  - symbol: Sn # 37    coordinates: [  0.007654990000000,  0.436289630000000,  0.526524730000000 ]    mass: 118.710000  - symbol: Sn # 38    coordinates: [  0.563710370000000,  0.571365360000000,  0.526524730000000 ]    mass: 118.710000  - symbol: Sn # 39    coordinates: [  0.428634640000000,  0.992345010000000,  0.526524730000000 ]    mass: 118.710000  - symbol: Sn # 40    coordinates: [  0.436289630000000,  0.007654990000000,  0.026524730000000 ]    mass: 118.710000  - symbol: Sn # 41    coordinates: [  0.571365360000000,  0.563710370000000,  0.026524730000000 ]    mass: 118.710000  - symbol: Sn # 42    coordinates: [  0.992345010000000,  0.428634640000000,  0.026524730000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.128273893208018,     0.074058967002860,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148117933625726,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098545300001698 ] # c*unit_cell:  lattice:  - [     7.795818580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.897909300000000,     6.751376930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.147617390000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.210304940000000,  0.231322090000000,  0.747051000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.021017150000000,  0.789695060000000,  0.747051000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.231322090000000,  0.210304940000000,  0.247051000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.768677910000000,  0.978982850000000,  0.747051000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.789695060000000,  0.021017150000000,  0.247051000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.978982850000000,  0.768677910000000,  0.247051000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.102090660000000,  0.214492410000000,  0.555274050000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.222386990000000,  0.448974200000000,  0.855856030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.223494480000000,  0.449931100000000,  0.195342490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.226436640000000,  0.776505520000000,  0.195342490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.652918380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.846470590000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.399741360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.112401750000000,  0.897909340000000,  0.555274050000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.226587200000000,  0.777613010000000,  0.855856030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.551025800000000,  0.773412800000000,  0.855856030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.214492410000000,  0.102090660000000,  0.055274050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.550068900000000,  0.773563360000000,  0.195342490000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.448974200000000,  0.222386990000000,  0.355856030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.785507590000000,  0.887598250000000,  0.555274050000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.449931100000000,  0.223494480000000,  0.695342490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.776505520000000,  0.226436640000000,  0.695342490000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.152918380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.899741360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.897909340000000,  0.112401750000000,  0.055274050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.777613010000000,  0.226587200000000,  0.355856030000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.773412800000000,  0.551025800000000,  0.355856030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.773563360000000,  0.550068900000000,  0.695342490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.887598250000000,  0.785507590000000,  0.055274050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.346470590000000 ]    mass: 15.999400    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.498261320000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.998261320000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.805438810000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.247578400000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.305438810000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.747578400000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Sn # 37    coordinates: [  0.007654990000000,  0.436289630000000,  0.526524730000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.563710370000000,  0.571365360000000,  0.526524730000000 ]    mass: 118.710000    reduced_to: 38  - symbol: Sn # 39    coordinates: [  0.428634640000000,  0.992345010000000,  0.526524730000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 40    coordinates: [  0.436289630000000,  0.007654990000000,  0.026524730000000 ]    mass: 118.710000    reduced_to: 40  - symbol: Sn # 41    coordinates: [  0.571365360000000,  0.563710370000000,  0.026524730000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 42    coordinates: [  0.992345010000000,  0.428634640000000,  0.026524730000000 ]    mass: 118.710000    reduced_to: 42supercell:  lattice:  - [     7.795818580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.897909300000000,     6.751376930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.147617390000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.210304940000000,  0.231322090000000,  0.747051000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.021017150000000,  0.789695060000000,  0.747051000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.231322090000000,  0.210304940000000,  0.247051000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.768677910000000,  0.978982850000000,  0.747051000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.789695060000000,  0.021017150000000,  0.247051000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.978982850000000,  0.768677910000000,  0.247051000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.102090660000000,  0.214492410000000,  0.555274050000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.222386990000000,  0.448974200000000,  0.855856030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.223494480000000,  0.449931100000000,  0.195342490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.226436640000000,  0.776505520000000,  0.195342490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.652918380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.846470590000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.399741360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.112401750000000,  0.897909340000000,  0.555274050000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.226587200000000,  0.777613010000000,  0.855856030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.551025800000000,  0.773412800000000,  0.855856030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.214492410000000,  0.102090660000000,  0.055274050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.550068900000000,  0.773563360000000,  0.195342490000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.448974200000000,  0.222386990000000,  0.355856030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.785507590000000,  0.887598250000000,  0.555274050000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.449931100000000,  0.223494480000000,  0.695342490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.776505520000000,  0.226436640000000,  0.695342490000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.152918380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.899741360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.897909340000000,  0.112401750000000,  0.055274050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.777613010000000,  0.226587200000000,  0.355856030000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.773412800000000,  0.551025800000000,  0.355856030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.773563360000000,  0.550068900000000,  0.695342490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.887598250000000,  0.785507590000000,  0.055274050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.346470590000000 ]    mass: 15.999400    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.498261320000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.998261320000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.805438810000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.247578400000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.305438810000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.747578400000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Sn # 37    coordinates: [  0.007654990000000,  0.436289630000000,  0.526524730000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.563710370000000,  0.571365360000000,  0.526524730000000 ]    mass: 118.710000    reduced_to: 38  - symbol: Sn # 39    coordinates: [  0.428634640000000,  0.992345010000000,  0.526524730000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 40    coordinates: [  0.436289630000000,  0.007654990000000,  0.026524730000000 ]    mass: 118.710000    reduced_to: 40  - symbol: Sn # 41    coordinates: [  0.571365360000000,  0.563710370000000,  0.026524730000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 42    coordinates: [  0.992345010000000,  0.428634640000000,  0.026524730000000 ]    mass: 118.710000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0376861800000000, -0.0021138000000000,  0.0069374600000000 ]  - [  -0.0011914600000000, -0.0002760700000000,  0.0005255700000000 ]  - [  -0.0003261500000000, -0.0000810000000000, -0.0001096800000000 ]  - [   0.0037224400000000,  0.0030885100000000,  0.0001782600000000 ]  - [   0.0002845300000000,  0.0000528300000000, -0.0003755100000000 ]  - 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