# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42340080-523e-4343-97d6-425caed55ef8/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 Sm3NbSe3O4 / Pnma (62) / materials id 555559](https://mdr.nims.go.jp/datasets/97a376b7-e1d6-429a-8b02-3f9a9518b09f)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.840392590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.711850250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.736992150000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.713009610000000,  0.506389580000000,  0.845525110000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.284189040000000,  0.250000000000000,  0.917293420000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.286990390000000,  0.493610420000000,  0.154474890000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.786990390000000,  0.493610420000000,  0.345525110000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.213009610000000,  0.993610420000000,  0.654474890000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.786990390000000,  0.006389580000000,  0.345525110000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.213009610000000,  0.506389580000000,  0.654474890000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.713009610000000,  0.993610420000000,  0.845525110000000 ]    mass: 150.360000  - symbol: Sm # 9    coordinates: [  0.286990390000000,  0.006389580000000,  0.154474890000000 ]    mass: 150.360000  - symbol: Sm # 10    coordinates: [  0.784189040000000,  0.250000000000000,  0.582706580000000 ]    mass: 150.360000  - symbol: Sm # 11    coordinates: [  0.715810960000000,  0.750000000000000,  0.082706580000000 ]    mass: 150.360000  - symbol: Sm # 12    coordinates: [  0.215810960000000,  0.750000000000000,  0.417293420000000 ]    mass: 150.360000  - symbol: Nb # 13    coordinates: [  0.678138430000000,  0.250000000000000,  0.067835640000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.321861570000000,  0.750000000000000,  0.932164360000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.821861570000000,  0.750000000000000,  0.567835640000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.178138430000000,  0.250000000000000,  0.432164360000000 ]    mass: 92.906380  - symbol: Se # 17    coordinates: [  0.996658140000000,  0.250000000000000,  0.771775660000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.047159510000000,  0.750000000000000,  0.797387910000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.003341860000000,  0.750000000000000,  0.228224340000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.452840490000000,  0.250000000000000,  0.297387910000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.496658140000000,  0.250000000000000,  0.728224340000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.547159510000000,  0.750000000000000,  0.702612090000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.952840490000000,  0.250000000000000,  0.202612090000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.503341860000000,  0.750000000000000,  0.271775660000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: O  # 29    coordinates: [  0.357085220000000,  0.750000000000000,  0.063590800000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.383778840000000,  0.526175430000000,  0.883794740000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.857085220000000,  0.750000000000000,  0.436409200000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.383778840000000,  0.973824570000000,  0.883794740000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.869858520000000,  0.250000000000000,  0.431709110000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.616221160000000,  0.473824570000000,  0.116205260000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.630141480000000,  0.750000000000000,  0.931709110000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.883778840000000,  0.973824570000000,  0.616205260000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.116221160000000,  0.026175430000000,  0.383794740000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.369858520000000,  0.250000000000000,  0.068290890000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.130141480000000,  0.750000000000000,  0.568290890000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.616221160000000,  0.026175430000000,  0.116205260000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.116221160000000,  0.473824570000000,  0.383794740000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.642914780000000,  0.250000000000000,  0.936409200000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.142914780000000,  0.250000000000000,  0.563590800000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.883778840000000,  0.526175430000000,  0.616205260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.146190439633816,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.129670567708443,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.067856451969407 ] # c*unit_cell:  lattice:  - [     6.840392590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.711850250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.736992150000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.713009610000000,  0.506389580000000,  0.845525110000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.284189040000000,  0.250000000000000,  0.917293420000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.286990390000000,  0.493610420000000,  0.154474890000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.786990390000000,  0.493610420000000,  0.345525110000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.213009610000000,  0.993610420000000,  0.654474890000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.786990390000000,  0.006389580000000,  0.345525110000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.213009610000000,  0.506389580000000,  0.654474890000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.713009610000000,  0.993610420000000,  0.845525110000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.286990390000000,  0.006389580000000,  0.154474890000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.784189040000000,  0.250000000000000,  0.582706580000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.715810960000000,  0.750000000000000,  0.082706580000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.215810960000000,  0.750000000000000,  0.417293420000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.678138430000000,  0.250000000000000,  0.067835640000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.321861570000000,  0.750000000000000,  0.932164360000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.821861570000000,  0.750000000000000,  0.567835640000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.178138430000000,  0.250000000000000,  0.432164360000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.996658140000000,  0.250000000000000,  0.771775660000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.047159510000000,  0.750000000000000,  0.797387910000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.003341860000000,  0.750000000000000,  0.228224340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.452840490000000,  0.250000000000000,  0.297387910000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.496658140000000,  0.250000000000000,  0.728224340000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.547159510000000,  0.750000000000000,  0.702612090000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.952840490000000,  0.250000000000000,  0.202612090000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.503341860000000,  0.750000000000000,  0.271775660000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.357085220000000,  0.750000000000000,  0.063590800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.383778840000000,  0.526175430000000,  0.883794740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.857085220000000,  0.750000000000000,  0.436409200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.383778840000000,  0.973824570000000,  0.883794740000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.869858520000000,  0.250000000000000,  0.431709110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.616221160000000,  0.473824570000000,  0.116205260000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.630141480000000,  0.750000000000000,  0.931709110000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.883778840000000,  0.973824570000000,  0.616205260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.116221160000000,  0.026175430000000,  0.383794740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.369858520000000,  0.250000000000000,  0.068290890000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.130141480000000,  0.750000000000000,  0.568290890000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.616221160000000,  0.026175430000000,  0.116205260000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.116221160000000,  0.473824570000000,  0.383794740000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.642914780000000,  0.250000000000000,  0.936409200000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.142914780000000,  0.250000000000000,  0.563590800000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.883778840000000,  0.526175430000000,  0.616205260000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    13.680785180000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.711850250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.736992150000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.356504805000000,  0.506389580000000,  0.845525110000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.856504805000000,  0.506389580000000,  0.845525110000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.142094520000000,  0.250000000000000,  0.917293420000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.642094520000000,  0.250000000000000,  0.917293420000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.143495195000000,  0.493610420000000,  0.154474890000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.643495195000000,  0.493610420000000,  0.154474890000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.393495195000000,  0.493610420000000,  0.345525110000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.893495195000000,  0.493610420000000,  0.345525110000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.106504805000000,  0.993610420000000,  0.654474890000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.606504805000000,  0.993610420000000,  0.654474890000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.393495195000000,  0.006389580000000,  0.345525110000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.893495195000000,  0.006389580000000,  0.345525110000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.106504805000000,  0.506389580000000,  0.654474890000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.606504805000000,  0.506389580000000,  0.654474890000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 15    coordinates: [  0.356504805000000,  0.993610420000000,  0.845525110000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 16    coordinates: [  0.856504805000000,  0.993610420000000,  0.845525110000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 17    coordinates: [  0.143495195000000,  0.006389580000000,  0.154474890000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 18    coordinates: [  0.643495195000000,  0.006389580000000,  0.154474890000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 19    coordinates: [  0.392094520000000,  0.250000000000000,  0.582706580000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 20    coordinates: [  0.892094520000000,  0.250000000000000,  0.582706580000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 21    coordinates: [  0.357905480000000,  0.750000000000000,  0.082706580000000 ]    mass: 150.360000    reduced_to: 21  - symbol: Sm # 22    coordinates: [  0.857905480000000,  0.750000000000000,  0.082706580000000 ]    mass: 150.360000    reduced_to: 21  - symbol: Sm # 23    coordinates: [  0.107905480000000,  0.750000000000000,  0.417293420000000 ]    mass: 150.360000    reduced_to: 23  - symbol: Sm # 24    coordinates: [  0.607905480000000,  0.750000000000000,  0.417293420000000 ]    mass: 150.360000    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.339069215000000,  0.250000000000000,  0.067835640000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.839069215000000,  0.250000000000000,  0.067835640000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.160930785000000,  0.750000000000000,  0.932164360000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.660930785000000,  0.750000000000000,  0.932164360000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.410930785000000,  0.750000000000000,  0.567835640000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.910930785000000,  0.750000000000000,  0.567835640000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.089069215000000,  0.250000000000000,  0.432164360000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.589069215000000,  0.250000000000000,  0.432164360000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.498329070000000,  0.250000000000000,  0.771775660000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.998329070000000,  0.250000000000000,  0.771775660000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.023579755000000,  0.750000000000000,  0.797387910000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.523579755000000,  0.750000000000000,  0.797387910000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.001670930000000,  0.750000000000000,  0.228224340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.501670930000000,  0.750000000000000,  0.228224340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.226420245000000,  0.250000000000000,  0.297387910000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.726420245000000,  0.250000000000000,  0.297387910000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.248329070000000,  0.250000000000000,  0.728224340000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.748329070000000,  0.250000000000000,  0.728224340000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.273579755000000,  0.750000000000000,  0.702612090000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.773579755000000,  0.750000000000000,  0.702612090000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.476420245000000,  0.250000000000000,  0.202612090000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.976420245000000,  0.250000000000000,  0.202612090000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.251670930000000,  0.750000000000000,  0.271775660000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.751670930000000,  0.750000000000000,  0.271775660000000 ]    mass: 78.960000    reduced_to: 49  - 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