# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad8c4e08-2bc7-4a94-bdc4-27e40405915c/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 SnP2O7 / Pa-3 (205) / materials id 17887](https://mdr.nims.go.jp/datasets/1478c07c-35e9-46e9-9477-6bf2e8232f13)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.293011890000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.293011890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.293011890000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.948020880000000,  0.217716760000000,  0.094331170000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.448020880000000,  0.282283240000000,  0.905668830000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.051979120000000,  0.717716760000000,  0.405668830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.282283240000000,  0.905668830000000,  0.448020880000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.405668830000000,  0.051979120000000,  0.717716760000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.905668830000000,  0.448020880000000,  0.282283240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.217716760000000,  0.094331170000000,  0.948020880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.094331170000000,  0.948020880000000,  0.217716760000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.448020880000000,  0.217716760000000,  0.405668830000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.405668830000000,  0.448020880000000,  0.217716760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.217716760000000,  0.405668830000000,  0.448020880000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.282283240000000,  0.594331170000000,  0.948020880000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.905668830000000,  0.051979120000000,  0.782283240000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.782283240000000,  0.905668830000000,  0.051979120000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.094331170000000,  0.551979120000000,  0.717716760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.594331170000000,  0.948020880000000,  0.282283240000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.717716760000000,  0.094331170000000,  0.551979120000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.948020880000000,  0.282283240000000,  0.594331170000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.551979120000000,  0.717716760000000,  0.094331170000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.051979120000000,  0.782283240000000,  0.905668830000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.551979120000000,  0.782283240000000,  0.594331170000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.594331170000000,  0.551979120000000,  0.782283240000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.782283240000000,  0.594331170000000,  0.551979120000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.717716760000000,  0.405668830000000,  0.051979120000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.389668940000000,  0.110331060000000,  0.889668940000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.110331060000000,  0.889668940000000,  0.389668940000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.889668940000000,  0.389668940000000,  0.110331060000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.610331060000000,  0.610331060000000,  0.610331060000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.610331060000000,  0.889668940000000,  0.110331060000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.889668940000000,  0.110331060000000,  0.610331060000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.110331060000000,  0.610331060000000,  0.889668940000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.389668940000000,  0.389668940000000,  0.389668940000000 ]    mass: 30.973762  - symbol: Sn # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.120583451858526,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.120583451858526,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120583451858526 ] # c*unit_cell:  lattice:  - [     8.293011890000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.293011890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.293011890000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.948020880000000,  0.217716760000000,  0.094331170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.448020880000000,  0.282283240000000,  0.905668830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.051979120000000,  0.717716760000000,  0.405668830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.282283240000000,  0.905668830000000,  0.448020880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.405668830000000,  0.051979120000000,  0.717716760000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.905668830000000,  0.448020880000000,  0.282283240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.217716760000000,  0.094331170000000,  0.948020880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.094331170000000,  0.948020880000000,  0.217716760000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.448020880000000,  0.217716760000000,  0.405668830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.405668830000000,  0.448020880000000,  0.217716760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.217716760000000,  0.405668830000000,  0.448020880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.282283240000000,  0.594331170000000,  0.948020880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.905668830000000,  0.051979120000000,  0.782283240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.782283240000000,  0.905668830000000,  0.051979120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.094331170000000,  0.551979120000000,  0.717716760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.594331170000000,  0.948020880000000,  0.282283240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.717716760000000,  0.094331170000000,  0.551979120000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.948020880000000,  0.282283240000000,  0.594331170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.551979120000000,  0.717716760000000,  0.094331170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.051979120000000,  0.782283240000000,  0.905668830000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.551979120000000,  0.782283240000000,  0.594331170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.594331170000000,  0.551979120000000,  0.782283240000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.782283240000000,  0.594331170000000,  0.551979120000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.717716760000000,  0.405668830000000,  0.051979120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.389668940000000,  0.110331060000000,  0.889668940000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.110331060000000,  0.889668940000000,  0.389668940000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.889668940000000,  0.389668940000000,  0.110331060000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.610331060000000,  0.610331060000000,  0.610331060000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.610331060000000,  0.889668940000000,  0.110331060000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.889668940000000,  0.110331060000000,  0.610331060000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.110331060000000,  0.610331060000000,  0.889668940000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.389668940000000,  0.389668940000000,  0.389668940000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Sn # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 38  - symbol: Sn # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 40supercell:  lattice:  - [     8.293011890000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.293011890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.293011890000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.948020880000000,  0.217716760000000,  0.094331170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.448020880000000,  0.282283240000000,  0.905668830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.051979120000000,  0.717716760000000,  0.405668830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.282283240000000,  0.905668830000000,  0.448020880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.405668830000000,  0.051979120000000,  0.717716760000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.905668830000000,  0.448020880000000,  0.282283240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.217716760000000,  0.094331170000000,  0.948020880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.094331170000000,  0.948020880000000,  0.217716760000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.448020880000000,  0.217716760000000,  0.405668830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.405668830000000,  0.448020880000000,  0.217716760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.217716760000000,  0.405668830000000,  0.448020880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.282283240000000,  0.594331170000000,  0.948020880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.905668830000000,  0.051979120000000,  0.782283240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.782283240000000,  0.905668830000000,  0.051979120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.094331170000000,  0.551979120000000,  0.717716760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.594331170000000,  0.948020880000000,  0.282283240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.717716760000000,  0.094331170000000,  0.551979120000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.948020880000000,  0.282283240000000,  0.594331170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.551979120000000,  0.717716760000000,  0.094331170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.051979120000000,  0.782283240000000,  0.905668830000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.551979120000000,  0.782283240000000,  0.594331170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.594331170000000,  0.551979120000000,  0.782283240000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.782283240000000,  0.594331170000000,  0.551979120000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.717716760000000,  0.405668830000000,  0.051979120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.389668940000000,  0.110331060000000,  0.889668940000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.110331060000000,  0.889668940000000,  0.389668940000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.889668940000000,  0.389668940000000,  0.110331060000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.610331060000000,  0.610331060000000,  0.610331060000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.610331060000000,  0.889668940000000,  0.110331060000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.889668940000000,  0.110331060000000,  0.610331060000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.110331060000000,  0.610331060000000,  0.889668940000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.389668940000000,  0.389668940000000,  0.389668940000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Sn # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 38  - symbol: Sn # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2310559000000000,  0.1830045000000000, -0.1830042400000000 ]  - [   0.0003728800000000,  0.0002589500000000,  0.0001446900000000 ]  - [   0.0010758100000000,  0.0001470100000000, -0.0008226300000000 ]  - [  -0.0007168700000000, -0.0008229000000000, -0.0002593700000000 ]  - [   0.0037685500000000,  0.0001788000000000, -0.0013108200000000 ]  - [  -0.0055620800000000, -0.0191468100000000,  0.0028727200000000 ]  - [   0.0006048200000000,  0.0001823800000000,  0.0002000100000000 ]  - [   0.0000767900000000,  0.0008598900000000,  0.0020298900000000 ]  - [  -0.0030888400000000, -0.0024322700000000,  0.0256551200000000 ]  - [   0.0003759800000000, -0.0004523300000000,  0.0001348300000000 ]  - [   0.0450829300000000, -0.0135524100000000,  0.0099742700000000 ]  - [   0.0035362300000000,  0.0010612200000000, -0.0001367500000000 ]  - [  -0.0007681300000000, -0.0005242500000000,  0.0016890200000000 ]  - [  -0.0010217700000000, -0.0021948100000000, -0.0001323900000000 ]  - [  -0.0001198100000000, -0.0003320300000000,  0.0003704600000000 ]  - [   0.0004561100000000, -0.0012057800000000, -0.0003973400000000 ]  - 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