# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b810975-1f61-4459-bb31-5dcc0d6b3843/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 Lu2Sb2O7 / P3_121 (152) / materials id 772486](https://mdr.nims.go.jp/datasets/b510e118-885f-432e-bf1c-355be3c3fddc)

## 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: "P3_121"  number: 152  Hall_symbol: "P 31 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.373346710000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.686673340000000,     6.385505560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.048588380000002 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.850219000000000,  0.666666670000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.831136480000000,  0.166666670000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.173144770000000,  0.681210540000000,  0.011315250000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.149781000000000,  0.149781000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.508065760000000,  0.826855230000000,  0.677981920000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.168863520000000,  0.168863520000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 7    coordinates: [  0.318789460000000,  0.491934240000000,  0.344648580000000 ]    mass: 174.966800  - symbol: Lu # 8    coordinates: [  0.491934240000000,  0.318789460000000,  0.655351420000000 ]    mass: 174.966800  - symbol: Lu # 9    coordinates: [  0.681210540000000,  0.173144770000000,  0.988684750000000 ]    mass: 174.966800  - symbol: Lu # 10    coordinates: [  0.826855230000000,  0.508065760000000,  0.322018080000000 ]    mass: 174.966800  - symbol: Lu # 11    coordinates: [  0.831136480000000,  0.000000000000000,  0.833333330000000 ]    mass: 174.966800  - symbol: Lu # 12    coordinates: [  0.850219000000000,  0.000000000000000,  0.333333330000000 ]    mass: 174.966800  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.321322270000000,  0.166666670000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.318309360000000,  0.666666670000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.170812270000000,  0.669511540000000,  0.500528040000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.498699270000000,  0.829187730000000,  0.167194700000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.330488460000000,  0.501300730000000,  0.833861370000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.318309360000000,  0.000000000000000,  0.333333330000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.678677730000000,  0.678677730000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.321322270000000,  0.000000000000000,  0.833333330000000 ]    mass: 121.760000  - symbol: Sb # 21    coordinates: [  0.681690640000000,  0.681690640000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.501300730000000,  0.330488460000000,  0.166138630000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.669511540000000,  0.170812270000000,  0.499471960000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.829187730000000,  0.498699270000000,  0.832805300000000 ]    mass: 121.760000  - symbol: O  # 25    coordinates: [  0.024944370000000,  0.854805670000000,  0.283514380000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.982254160000000,  0.802603520000000,  0.802508120000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.106246230000000,  0.656246570000000,  0.392448990000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.055417610000000,  0.450248970000000,  0.801496130000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.321174150000000,  0.991663960000000,  0.958076850000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.250261560000000,  0.692891650000000,  0.605180300000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.008336040000000,  0.329510190000000,  0.291410190000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.196272430000000,  0.686655790000000,  0.136567670000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.394831360000000,  0.944582390000000,  0.468162800000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.442630090000000,  0.749738440000000,  0.271846960000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.490383350000000,  0.803727570000000,  0.803234330000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.343753430000000,  0.449999670000000,  0.725782330000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.145194330000000,  0.170138710000000,  0.616847710000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.313344210000000,  0.509616650000000,  0.469901000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.197396480000000,  0.179650630000000,  0.135841460000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.170138710000000,  0.145194330000000,  0.383152290000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.307108350000000,  0.557369910000000,  0.938513630000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.179650630000000,  0.197396480000000,  0.864158540000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.550000330000000,  0.893753770000000,  0.059115660000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.549751030000000,  0.605168640000000,  0.134829460000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.820349370000000,  0.017745840000000,  0.469174790000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.670489810000000,  0.678825850000000,  0.624743520000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.449999670000000,  0.343753430000000,  0.274217670000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.605168640000000,  0.549751030000000,  0.865170540000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.329510190000000,  0.008336040000000,  0.708589810000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.829861290000000,  0.975055630000000,  0.950181040000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.557369910000000,  0.307108350000000,  0.061486370000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.678825850000000,  0.670489810000000,  0.375256480000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.509616650000000,  0.313344210000000,  0.530099000000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.450248970000000,  0.055417610000000,  0.198503870000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.692891650000000,  0.250261560000000,  0.394819700000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.686655790000000,  0.196272430000000,  0.863432330000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.893753770000000,  0.550000330000000,  0.940884340000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.975055630000000,  0.829861290000000,  0.049818960000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.803727570000000,  0.490383350000000,  0.196765670000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.017745840000000,  0.820349370000000,  0.530825210000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.749738440000000,  0.442630090000000,  0.728153040000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.656246570000000,  0.106246230000000,  0.607551010000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.944582390000000,  0.394831360000000,  0.531837200000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.802603520000000,  0.982254160000000,  0.197491880000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.991663960000000,  0.321174150000000,  0.041923150000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.854805670000000,  0.024944370000000,  0.716485620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.135623623753344,     0.078302335385586,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.156604671408351,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.055405995136335 ] # c*unit_cell:  lattice:  - [     7.373346710000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.686673340000000,     6.385505560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.048588380000002 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.850219000000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.831136480000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.173144770000000,  0.681210540000000,  0.011315250000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.149781000000000,  0.149781000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.508065760000000,  0.826855230000000,  0.677981920000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.168863520000000,  0.168863520000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.318789460000000,  0.491934240000000,  0.344648580000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.491934240000000,  0.318789460000000,  0.655351420000000 ]    mass: 174.966800    reduced_to: 8  - symbol: Lu # 9    coordinates: [  0.681210540000000,  0.173144770000000,  0.988684750000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.826855230000000,  0.508065760000000,  0.322018080000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.831136480000000,  0.000000000000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.850219000000000,  0.000000000000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.321322270000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.318309360000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.170812270000000,  0.669511540000000,  0.500528040000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.498699270000000,  0.829187730000000,  0.167194700000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.330488460000000,  0.501300730000000,  0.833861370000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.318309360000000,  0.000000000000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.678677730000000,  0.678677730000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.321322270000000,  0.000000000000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.681690640000000,  0.681690640000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.501300730000000,  0.330488460000000,  0.166138630000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.669511540000000,  0.170812270000000,  0.499471960000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.829187730000000,  0.498699270000000,  0.832805300000000 ]    mass: 121.760000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.024944370000000,  0.854805670000000,  0.283514380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.982254160000000,  0.802603520000000,  0.802508120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.106246230000000,  0.656246570000000,  0.392448990000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.055417610000000,  0.450248970000000,  0.801496130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.321174150000000,  0.991663960000000,  0.958076850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.250261560000000,  0.692891650000000,  0.605180300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.008336040000000,  0.329510190000000,  0.291410190000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.196272430000000,  0.686655790000000,  0.136567670000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.394831360000000,  0.944582390000000,  0.468162800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.442630090000000,  0.749738440000000,  0.271846960000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.490383350000000,  0.803727570000000,  0.803234330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.343753430000000,  0.449999670000000,  0.725782330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.145194330000000,  0.170138710000000,  0.616847710000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.313344210000000,  0.509616650000000,  0.469901000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.197396480000000,  0.179650630000000,  0.135841460000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.170138710000000,  0.145194330000000,  0.383152290000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.307108350000000,  0.557369910000000,  0.938513630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.179650630000000,  0.197396480000000,  0.864158540000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.550000330000000,  0.893753770000000,  0.059115660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.549751030000000,  0.605168640000000,  0.134829460000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.820349370000000,  0.017745840000000,  0.469174790000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.670489810000000,  0.678825850000000,  0.624743520000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.449999670000000,  0.343753430000000,  0.274217670000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.605168640000000,  0.549751030000000,  0.865170540000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.329510190000000,  0.008336040000000,  0.708589810000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.829861290000000,  0.975055630000000,  0.950181040000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.557369910000000,  0.307108350000000,  0.061486370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.678825850000000,  0.670489810000000,  0.375256480000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.509616650000000,  0.313344210000000,  0.530099000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.450248970000000,  0.055417610000000,  0.198503870000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.692891650000000,  0.250261560000000,  0.394819700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.686655790000000,  0.196272430000000,  0.863432330000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.893753770000000,  0.550000330000000,  0.940884340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.975055630000000,  0.829861290000000,  0.049818960000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.803727570000000,  0.490383350000000,  0.196765670000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.017745840000000,  0.820349370000000,  0.530825210000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.749738440000000,  0.442630090000000,  0.728153040000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.656246570000000,  0.106246230000000,  0.607551010000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.944582390000000,  0.394831360000000,  0.531837200000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.802603520000000,  0.982254160000000,  0.197491880000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.991663960000000,  0.321174150000000,  0.041923150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.854805670000000,  0.024944370000000,  0.716485620000000 ]    mass: 15.999400    reduced_to: 66supercell:  lattice:  - [     7.373346710000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.686673340000000,     6.385505560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.048588380000002 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.850219000000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.831136480000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.173144770000000,  0.681210540000000,  0.011315250000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.149781000000000,  0.149781000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.508065760000000,  0.826855230000000,  0.677981920000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.168863520000000,  0.168863520000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.318789460000000,  0.491934240000000,  0.344648580000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.491934240000000,  0.318789460000000,  0.655351420000000 ]    mass: 174.966800    reduced_to: 8  - symbol: Lu # 9    coordinates: [  0.681210540000000,  0.173144770000000,  0.988684750000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.826855230000000,  0.508065760000000,  0.322018080000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.831136480000000,  0.000000000000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.850219000000000,  0.000000000000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.321322270000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.318309360000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.170812270000000,  0.669511540000000,  0.500528040000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.498699270000000,  0.829187730000000,  0.167194700000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.330488460000000,  0.501300730000000,  0.833861370000000 ]    mass: 121.760000    reduced_to: 17  - 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