# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/556ce09d-45c5-4d37-8b66-72c54aa08f46/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 Sm3NbO7 / Pnma (62) / materials id 779858](https://mdr.nims.go.jp/datasets/7664a6da-88a6-4709-8627-06bbdb099fcb)

## 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:  - [     7.498213430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.733426809999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.567433020000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.985524260000000,  0.250000000000000,  0.206300900000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.750739280000000,  0.524506330000000,  0.043563330000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.750739280000000,  0.975493670000000,  0.043563330000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.749260720000000,  0.024506330000000,  0.543563330000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.749260720000000,  0.475493670000000,  0.543563330000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.514475740000000,  0.750000000000000,  0.706300900000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.485524260000000,  0.250000000000000,  0.293699100000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.250739280000000,  0.524506330000000,  0.456436670000000 ]    mass: 150.360000  - symbol: Sm # 9    coordinates: [  0.250739280000000,  0.975493670000000,  0.456436670000000 ]    mass: 150.360000  - symbol: Sm # 10    coordinates: [  0.249260720000000,  0.024506330000000,  0.956436670000000 ]    mass: 150.360000  - symbol: Sm # 11    coordinates: [  0.249260720000000,  0.475493670000000,  0.956436670000000 ]    mass: 150.360000  - symbol: Sm # 12    coordinates: [  0.014475740000000,  0.750000000000000,  0.793699100000000 ]    mass: 150.360000  - symbol: Nb # 13    coordinates: [  0.004660830000000,  0.750000000000000,  0.251743990000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.495339170000000,  0.250000000000000,  0.751743990000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.504660830000000,  0.750000000000000,  0.248256010000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.995339170000000,  0.250000000000000,  0.748256010000000 ]    mass: 92.906380  - symbol: O  # 17    coordinates: [  0.960940540000000,  0.125745020000000,  0.953316590000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.960940540000000,  0.374254980000000,  0.953316590000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.954118320000000,  0.610206520000000,  0.405474410000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.954118320000000,  0.889793480000000,  0.405474410000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.752256280000000,  0.250000000000000,  0.660117950000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.741772770000000,  0.117422420000000,  0.271366760000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.741772770000000,  0.382577580000000,  0.271366760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.758227230000000,  0.617422420000000,  0.771366760000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.758227230000000,  0.882577580000000,  0.771366760000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.747743720000000,  0.750000000000000,  0.160117950000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.545881680000000,  0.110206520000000,  0.905474410000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.545881680000000,  0.389793480000000,  0.905474410000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.539059460000000,  0.625745020000000,  0.453316590000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.539059460000000,  0.874254980000000,  0.453316590000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.460940540000000,  0.125745020000000,  0.546683410000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.460940540000000,  0.374254980000000,  0.546683410000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.454118320000000,  0.610206520000000,  0.094525590000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.454118320000000,  0.889793480000000,  0.094525590000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.252256280000000,  0.250000000000000,  0.839882050000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.241772770000000,  0.117422420000000,  0.228633240000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.241772770000000,  0.382577580000000,  0.228633240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.258227230000000,  0.617422420000000,  0.728633240000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.258227230000000,  0.882577580000000,  0.728633240000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.247743720000000,  0.750000000000000,  0.339882050000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.045881680000000,  0.110206520000000,  0.594525590000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.045881680000000,  0.389793480000000,  0.594525590000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.039059460000000,  0.625745020000000,  0.046683410000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.039059460000000,  0.874254980000000,  0.046683410000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.133365102145405,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093166890472326,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132145206618558 ] # c*unit_cell:  lattice:  - [     7.498213430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.733426809999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.567433020000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.985524260000000,  0.250000000000000,  0.206300900000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.750739280000000,  0.524506330000000,  0.043563330000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.750739280000000,  0.975493670000000,  0.043563330000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.749260720000000,  0.024506330000000,  0.543563330000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.749260720000000,  0.475493670000000,  0.543563330000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.514475740000000,  0.750000000000000,  0.706300900000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.485524260000000,  0.250000000000000,  0.293699100000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.250739280000000,  0.524506330000000,  0.456436670000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.250739280000000,  0.975493670000000,  0.456436670000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.249260720000000,  0.024506330000000,  0.956436670000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.249260720000000,  0.475493670000000,  0.956436670000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.014475740000000,  0.750000000000000,  0.793699100000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.004660830000000,  0.750000000000000,  0.251743990000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.495339170000000,  0.250000000000000,  0.751743990000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.504660830000000,  0.750000000000000,  0.248256010000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.995339170000000,  0.250000000000000,  0.748256010000000 ]    mass: 92.906380    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.960940540000000,  0.125745020000000,  0.953316590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.960940540000000,  0.374254980000000,  0.953316590000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.954118320000000,  0.610206520000000,  0.405474410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.954118320000000,  0.889793480000000,  0.405474410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.752256280000000,  0.250000000000000,  0.660117950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.741772770000000,  0.117422420000000,  0.271366760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.741772770000000,  0.382577580000000,  0.271366760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.758227230000000,  0.617422420000000,  0.771366760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.758227230000000,  0.882577580000000,  0.771366760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.747743720000000,  0.750000000000000,  0.160117950000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.545881680000000,  0.110206520000000,  0.905474410000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.545881680000000,  0.389793480000000,  0.905474410000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.539059460000000,  0.625745020000000,  0.453316590000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.539059460000000,  0.874254980000000,  0.453316590000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.460940540000000,  0.125745020000000,  0.546683410000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.460940540000000,  0.374254980000000,  0.546683410000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.454118320000000,  0.610206520000000,  0.094525590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.454118320000000,  0.889793480000000,  0.094525590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.252256280000000,  0.250000000000000,  0.839882050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.241772770000000,  0.117422420000000,  0.228633240000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.241772770000000,  0.382577580000000,  0.228633240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.258227230000000,  0.617422420000000,  0.728633240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.258227230000000,  0.882577580000000,  0.728633240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.247743720000000,  0.750000000000000,  0.339882050000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.045881680000000,  0.110206520000000,  0.594525590000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.045881680000000,  0.389793480000000,  0.594525590000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.039059460000000,  0.625745020000000,  0.046683410000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.039059460000000,  0.874254980000000,  0.046683410000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.996426860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.733426809999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.567433020000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.492762130000000,  0.250000000000000,  0.206300900000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.992762130000000,  0.250000000000000,  0.206300900000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.375369640000000,  0.524506330000000,  0.043563330000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.875369640000000,  0.524506330000000,  0.043563330000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.375369640000000,  0.975493670000000,  0.043563330000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.875369640000000,  0.975493670000000,  0.043563330000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.374630360000000,  0.024506330000000,  0.543563330000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.874630360000000,  0.024506330000000,  0.543563330000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.374630360000000,  0.475493670000000,  0.543563330000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.874630360000000,  0.475493670000000,  0.543563330000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.257237870000000,  0.750000000000000,  0.706300900000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.757237870000000,  0.750000000000000,  0.706300900000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.242762130000000,  0.250000000000000,  0.293699100000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.742762130000000,  0.250000000000000,  0.293699100000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 15    coordinates: [  0.125369640000000,  0.524506330000000,  0.456436670000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 16    coordinates: [  0.625369640000000,  0.524506330000000,  0.456436670000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 17    coordinates: [  0.125369640000000,  0.975493670000000,  0.456436670000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 18    coordinates: [  0.625369640000000,  0.975493670000000,  0.456436670000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 19    coordinates: [  0.124630360000000,  0.024506330000000,  0.956436670000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 20    coordinates: [  0.624630360000000,  0.024506330000000,  0.956436670000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 21    coordinates: [  0.124630360000000,  0.475493670000000,  0.956436670000000 ]    mass: 150.360000    reduced_to: 21  - symbol: Sm # 22    coordinates: [  0.624630360000000,  0.475493670000000,  0.956436670000000 ]    mass: 150.360000    reduced_to: 21  - symbol: Sm # 23    coordinates: [  0.007237870000000,  0.750000000000000,  0.793699100000000 ]    mass: 150.360000    reduced_to: 23  - symbol: Sm # 24    coordinates: [  0.507237870000000,  0.750000000000000,  0.793699100000000 ]    mass: 150.360000    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.002330415000000,  0.750000000000000,  0.251743990000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.502330415000000,  0.750000000000000,  0.251743990000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.247669585000000,  0.250000000000000,  0.751743990000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.747669585000000,  0.250000000000000,  0.751743990000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.252330415000000,  0.750000000000000,  0.248256010000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.752330415000000,  0.750000000000000,  0.248256010000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.497669585000000,  0.250000000000000,  0.748256010000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.997669585000000,  0.250000000000000,  0.748256010000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.480470270000000,  0.125745020000000,  0.953316590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.980470270000000,  0.125745020000000,  0.953316590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.480470270000000,  0.374254980000000,  0.953316590000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.980470270000000,  0.374254980000000,  0.953316590000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.477059160000000,  0.610206520000000,  0.405474410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.977059160000000,  0.610206520000000,  0.405474410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.477059160000000,  0.889793480000000,  0.405474410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.977059160000000,  0.889793480000000,  0.405474410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.376128140000000,  0.250000000000000,  0.660117950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.876128140000000,  0.250000000000000,  0.660117950000000 ]    mass: 15.999400    reduced_to: 41  - 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