# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3139324e-a3b3-4a19-8d19-09d02ca5a383/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 ErSeF / Pnma (62) / materials id 27123](https://mdr.nims.go.jp/datasets/5b08163c-0fa8-44ec-a718-b7f25ce6aea5)

## 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:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.835683420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.991112480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.492675500000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.180458870000000,  0.250000000000000,  0.804017640000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.819541130000000,  0.750000000000000,  0.195982360000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.680458870000000,  0.250000000000000,  0.695982360000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.319541130000000,  0.750000000000000,  0.304017640000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.848002920000000,  0.250000000000000,  0.126913400000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.151997080000000,  0.750000000000000,  0.873086600000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.348002920000000,  0.250000000000000,  0.373086600000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.651997080000000,  0.750000000000000,  0.626913400000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.012178780000000,  0.250000000000000,  0.034936570000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.987821220000000,  0.750000000000000,  0.965063430000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.512178780000000,  0.250000000000000,  0.465063430000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.487821220000000,  0.750000000000000,  0.534936570000000 ]    mass: 18.998403  - symbol: Se # 13    coordinates: [  0.165788960000000,  0.750000000000000,  0.160707240000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.834211040000000,  0.250000000000000,  0.839292760000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.665788960000000,  0.750000000000000,  0.339292760000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.334211040000000,  0.250000000000000,  0.660707240000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.165466060000000,  0.750000000000000,  0.485543170000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.834533940000000,  0.250000000000000,  0.514456830000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.665466060000000,  0.750000000000000,  0.014456830000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.334533940000000,  0.250000000000000,  0.985543170000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.501079140000000,  0.750000000000000,  0.821357510000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.498920860000000,  0.250000000000000,  0.178642490000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.001079140000000,  0.750000000000000,  0.678642490000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.998920860000000,  0.250000000000000,  0.321357510000000 ]    mass: 78.960000  - symbol: Er # 25    coordinates: [  0.260310070000000,  0.250000000000000,  0.261234060000000 ]    mass: 167.259000  - symbol: Er # 26    coordinates: [  0.739689930000000,  0.750000000000000,  0.738765940000000 ]    mass: 167.259000  - symbol: Er # 27    coordinates: [  0.760310070000000,  0.250000000000000,  0.238765940000000 ]    mass: 167.259000  - symbol: Er # 28    coordinates: [  0.239689930000000,  0.750000000000000,  0.761234060000000 ]    mass: 167.259000  - symbol: Er # 29    coordinates: [  0.074894380000000,  0.250000000000000,  0.919201690000000 ]    mass: 167.259000  - symbol: Er # 30    coordinates: [  0.925105620000000,  0.750000000000000,  0.080798310000000 ]    mass: 167.259000  - symbol: Er # 31    coordinates: [  0.574894380000000,  0.250000000000000,  0.580798310000000 ]    mass: 167.259000  - symbol: Er # 32    coordinates: [  0.425105620000000,  0.750000000000000,  0.419201690000000 ]    mass: 167.259000  - symbol: Er # 33    coordinates: [  0.090557730000000,  0.250000000000000,  0.583555050000000 ]    mass: 167.259000  - symbol: Er # 34    coordinates: [  0.909442270000000,  0.750000000000000,  0.416444950000000 ]    mass: 167.259000  - symbol: Er # 35    coordinates: [  0.590557730000000,  0.250000000000000,  0.916444950000000 ]    mass: 167.259000  - symbol: Er # 36    coordinates: [  0.409442270000000,  0.750000000000000,  0.083555050000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.101670616803972,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.250556706936007,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.054075463553124 ] # c*unit_cell:  lattice:  - [     9.835683420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.991112480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.492675500000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.180458870000000,  0.250000000000000,  0.804017640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.819541130000000,  0.750000000000000,  0.195982360000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.680458870000000,  0.250000000000000,  0.695982360000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.319541130000000,  0.750000000000000,  0.304017640000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.848002920000000,  0.250000000000000,  0.126913400000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.151997080000000,  0.750000000000000,  0.873086600000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.348002920000000,  0.250000000000000,  0.373086600000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.651997080000000,  0.750000000000000,  0.626913400000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.012178780000000,  0.250000000000000,  0.034936570000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.987821220000000,  0.750000000000000,  0.965063430000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.512178780000000,  0.250000000000000,  0.465063430000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.487821220000000,  0.750000000000000,  0.534936570000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.165788960000000,  0.750000000000000,  0.160707240000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.834211040000000,  0.250000000000000,  0.839292760000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.665788960000000,  0.750000000000000,  0.339292760000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.334211040000000,  0.250000000000000,  0.660707240000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.165466060000000,  0.750000000000000,  0.485543170000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.834533940000000,  0.250000000000000,  0.514456830000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.665466060000000,  0.750000000000000,  0.014456830000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.334533940000000,  0.250000000000000,  0.985543170000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.501079140000000,  0.750000000000000,  0.821357510000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.498920860000000,  0.250000000000000,  0.178642490000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.001079140000000,  0.750000000000000,  0.678642490000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.998920860000000,  0.250000000000000,  0.321357510000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Er # 25    coordinates: [  0.260310070000000,  0.250000000000000,  0.261234060000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 26    coordinates: [  0.739689930000000,  0.750000000000000,  0.738765940000000 ]    mass: 167.259000    reduced_to: 26  - symbol: Er # 27    coordinates: [  0.760310070000000,  0.250000000000000,  0.238765940000000 ]    mass: 167.259000    reduced_to: 27  - symbol: Er # 28    coordinates: [  0.239689930000000,  0.750000000000000,  0.761234060000000 ]    mass: 167.259000    reduced_to: 28  - symbol: Er # 29    coordinates: [  0.074894380000000,  0.250000000000000,  0.919201690000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 30    coordinates: [  0.925105620000000,  0.750000000000000,  0.080798310000000 ]    mass: 167.259000    reduced_to: 30  - symbol: Er # 31    coordinates: [  0.574894380000000,  0.250000000000000,  0.580798310000000 ]    mass: 167.259000    reduced_to: 31  - symbol: Er # 32    coordinates: [  0.425105620000000,  0.750000000000000,  0.419201690000000 ]    mass: 167.259000    reduced_to: 32  - symbol: Er # 33    coordinates: [  0.090557730000000,  0.250000000000000,  0.583555050000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 34    coordinates: [  0.909442270000000,  0.750000000000000,  0.416444950000000 ]    mass: 167.259000    reduced_to: 34  - symbol: Er # 35    coordinates: [  0.590557730000000,  0.250000000000000,  0.916444950000000 ]    mass: 167.259000    reduced_to: 35  - symbol: Er # 36    coordinates: [  0.409442270000000,  0.750000000000000,  0.083555050000000 ]    mass: 167.259000    reduced_to: 36supercell:  lattice:  - [     9.835683420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.973337440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.492675500000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.180458870000000,  0.083333333333333,  0.804017640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.180458870000000,  0.416666666666667,  0.804017640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.180458870000000,  0.750000000000000,  0.804017640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.819541130000000,  0.250000000000000,  0.195982360000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.819541130000000,  0.583333333333333,  0.195982360000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 6    coordinates: [  0.819541130000000,  0.916666666666667,  0.195982360000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 7    coordinates: [  0.680458870000000,  0.083333333333333,  0.695982360000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.680458870000000,  0.416666666666667,  0.695982360000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.680458870000000,  0.750000000000000,  0.695982360000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.319541130000000,  0.250000000000000,  0.304017640000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.319541130000000,  0.583333333333333,  0.304017640000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 12    coordinates: [  0.319541130000000,  0.916666666666667,  0.304017640000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 13    coordinates: [  0.848002920000000,  0.083333333333333,  0.126913400000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.848002920000000,  0.416666666666667,  0.126913400000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.848002920000000,  0.750000000000000,  0.126913400000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.151997080000000,  0.250000000000000,  0.873086600000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.151997080000000,  0.583333333333333,  0.873086600000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 18    coordinates: [  0.151997080000000,  0.916666666666667,  0.873086600000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 19    coordinates: [  0.348002920000000,  0.083333333333333,  0.373086600000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.348002920000000,  0.416666666666667,  0.373086600000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.348002920000000,  0.750000000000000,  0.373086600000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.651997080000000,  0.250000000000000,  0.626913400000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.651997080000000,  0.583333333333333,  0.626913400000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 24    coordinates: [  0.651997080000000,  0.916666666666667,  0.626913400000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 25    coordinates: [  0.012178780000000,  0.083333333333333,  0.034936570000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.012178780000000,  0.416666666666667,  0.034936570000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.012178780000000,  0.750000000000000,  0.034936570000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.987821220000000,  0.250000000000000,  0.965063430000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.987821220000000,  0.583333333333333,  0.965063430000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 30    coordinates: [  0.987821220000000,  0.916666666666667,  0.965063430000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 31    coordinates: [  0.512178780000000,  0.083333333333333,  0.465063430000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.512178780000000,  0.416666666666667,  0.465063430000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.512178780000000,  0.750000000000000,  0.465063430000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 34    coordinates: [  0.487821220000000,  0.250000000000000,  0.534936570000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.487821220000000,  0.583333333333333,  0.534936570000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 36    coordinates: [  0.487821220000000,  0.916666666666667,  0.534936570000000 ]    mass: 18.998403    reduced_to: 34  - symbol: Se # 37    coordinates: [  0.165788960000000,  0.250000000000000,  0.160707240000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.165788960000000,  0.583333333333333,  0.160707240000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.165788960000000,  0.916666666666667,  0.160707240000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.834211040000000,  0.083333333333333,  0.839292760000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.834211040000000,  0.416666666666667,  0.839292760000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 42    coordinates: [  0.834211040000000,  0.750000000000000,  0.839292760000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 43    coordinates: [  0.665788960000000,  0.250000000000000,  0.339292760000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.665788960000000,  0.583333333333333,  0.339292760000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.665788960000000,  0.916666666666667,  0.339292760000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 46    coordinates: [  0.334211040000000,  0.083333333333333,  0.660707240000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.334211040000000,  0.416666666666667,  0.660707240000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 48    coordinates: [  0.334211040000000,  0.750000000000000,  0.660707240000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 49    coordinates: [  0.165466060000000,  0.250000000000000,  0.485543170000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.165466060000000,  0.583333333333333,  0.485543170000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.165466060000000,  0.916666666666667,  0.485543170000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.834533940000000,  0.083333333333333,  0.514456830000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.834533940000000,  0.416666666666667,  0.514456830000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 54    coordinates: [  0.834533940000000,  0.750000000000000,  0.514456830000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 55    coordinates: [  0.665466060000000,  0.250000000000000,  0.014456830000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.665466060000000,  0.583333333333333,  0.014456830000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.665466060000000,  0.916666666666667,  0.014456830000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.334533940000000,  0.083333333333333,  0.985543170000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.334533940000000,  0.416666666666667,  0.985543170000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 60    coordinates: [  0.334533940000000,  0.750000000000000,  0.985543170000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 61    coordinates: [  0.501079140000000,  0.250000000000000,  0.821357510000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.501079140000000,  0.583333333333333,  0.821357510000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.501079140000000,  0.916666666666667,  0.821357510000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.498920860000000,  0.083333333333333,  0.178642490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.498920860000000,  0.416666666666667,  0.178642490000000 ]    mass: 78.960000    reduced_to: 64  - 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