# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/677ac57f-391e-42f4-9602-00dd03fd9e78/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 MgSeO4 / Pnma (62) / materials id 560670](https://mdr.nims.go.jp/datasets/f4a3bbdb-5ef4-4590-98b6-7b408a70a050)

## 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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.069715220000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.740289970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.922869690000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Se # 5    coordinates: [  0.819052390000000,  0.250000000000000,  0.476842450000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.319052390000000,  0.250000000000000,  0.023157550000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.180947610000000,  0.750000000000000,  0.523157550000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.680947610000000,  0.750000000000000,  0.976842450000000 ]    mass: 78.960000  - symbol: O  # 9    coordinates: [  0.378477330000000,  0.250000000000000,  0.701218550000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.625275310000000,  0.955810590000000,  0.829471230000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.366007840000000,  0.750000000000000,  0.555383980000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.874724690000000,  0.044189410000000,  0.329471230000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.125275310000000,  0.544189410000000,  0.670528770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.866007840000000,  0.750000000000000,  0.944616020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.633992160000000,  0.250000000000000,  0.444616020000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.125275310000000,  0.955810590000000,  0.670528770000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.621522670000000,  0.750000000000000,  0.298781450000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.625275310000000,  0.544189410000000,  0.829471230000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.878477330000000,  0.250000000000000,  0.798781450000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.133992160000000,  0.250000000000000,  0.055383980000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.874724690000000,  0.455810590000000,  0.329471230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.121522670000000,  0.750000000000000,  0.201218550000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.374724690000000,  0.044189410000000,  0.170528770000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.374724690000000,  0.455810590000000,  0.170528770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.110257045093859,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148361569672944,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.203133550748121 ] # c*unit_cell:  lattice:  - [     9.069715220000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.740289970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.922869690000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.819052390000000,  0.250000000000000,  0.476842450000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.319052390000000,  0.250000000000000,  0.023157550000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.180947610000000,  0.750000000000000,  0.523157550000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.680947610000000,  0.750000000000000,  0.976842450000000 ]    mass: 78.960000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.378477330000000,  0.250000000000000,  0.701218550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.625275310000000,  0.955810590000000,  0.829471230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.366007840000000,  0.750000000000000,  0.555383980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.874724690000000,  0.044189410000000,  0.329471230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.125275310000000,  0.544189410000000,  0.670528770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.866007840000000,  0.750000000000000,  0.944616020000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.633992160000000,  0.250000000000000,  0.444616020000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.125275310000000,  0.955810590000000,  0.670528770000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.621522670000000,  0.750000000000000,  0.298781450000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.625275310000000,  0.544189410000000,  0.829471230000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.878477330000000,  0.250000000000000,  0.798781450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.133992160000000,  0.250000000000000,  0.055383980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.874724690000000,  0.455810590000000,  0.329471230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.121522670000000,  0.750000000000000,  0.201218550000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.374724690000000,  0.044189410000000,  0.170528770000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.374724690000000,  0.455810590000000,  0.170528770000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     9.069715220000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.480579940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.845739379999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.819052390000000,  0.125000000000000,  0.238421225000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.819052390000000,  0.625000000000000,  0.238421225000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.819052390000000,  0.125000000000000,  0.738421225000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.819052390000000,  0.625000000000000,  0.738421225000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.319052390000000,  0.125000000000000,  0.011578775000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.319052390000000,  0.625000000000000,  0.011578775000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.319052390000000,  0.125000000000000,  0.511578775000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.319052390000000,  0.625000000000000,  0.511578775000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.180947610000000,  0.375000000000000,  0.261578775000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.180947610000000,  0.875000000000000,  0.261578775000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.180947610000000,  0.375000000000000,  0.761578775000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.180947610000000,  0.875000000000000,  0.761578775000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.680947610000000,  0.375000000000000,  0.488421225000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.680947610000000,  0.875000000000000,  0.488421225000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.680947610000000,  0.375000000000000,  0.988421225000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 32    coordinates: [  0.680947610000000,  0.875000000000000,  0.988421225000000 ]    mass: 78.960000    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.378477330000000,  0.125000000000000,  0.350609275000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.378477330000000,  0.625000000000000,  0.350609275000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.378477330000000,  0.125000000000000,  0.850609275000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.378477330000000,  0.625000000000000,  0.850609275000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.625275310000000,  0.477905295000000,  0.414735615000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.625275310000000,  0.977905295000000,  0.414735615000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.625275310000000,  0.477905295000000,  0.914735615000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.625275310000000,  0.977905295000000,  0.914735615000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.366007840000000,  0.375000000000000,  0.277691990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.366007840000000,  0.875000000000000,  0.277691990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.366007840000000,  0.375000000000000,  0.777691990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.366007840000000,  0.875000000000000,  0.777691990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.874724690000000,  0.022094705000000,  0.164735615000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.874724690000000,  0.522094705000000,  0.164735615000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.874724690000000,  0.022094705000000,  0.664735615000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.874724690000000,  0.522094705000000,  0.664735615000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.125275310000000,  0.272094705000000,  0.335264385000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.125275310000000,  0.772094705000000,  0.335264385000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.125275310000000,  0.272094705000000,  0.835264385000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.125275310000000,  0.772094705000000,  0.835264385000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.866007840000000,  0.375000000000000,  0.472308010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.866007840000000,  0.875000000000000,  0.472308010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.866007840000000,  0.375000000000000,  0.972308010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.866007840000000,  0.875000000000000,  0.972308010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.633992160000000,  0.125000000000000,  0.222308010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.633992160000000,  0.625000000000000,  0.222308010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.633992160000000,  0.125000000000000,  0.722308010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.633992160000000,  0.625000000000000,  0.722308010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.125275310000000,  0.477905295000000,  0.335264385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.125275310000000,  0.977905295000000,  0.335264385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.125275310000000,  0.477905295000000,  0.835264385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.125275310000000,  0.977905295000000,  0.835264385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.621522670000000,  0.375000000000000,  0.149390725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.621522670000000,  0.875000000000000,  0.149390725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.621522670000000,  0.375000000000000,  0.649390725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.621522670000000,  0.875000000000000,  0.649390725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.625275310000000,  0.272094705000000,  0.414735615000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.625275310000000,  0.772094705000000,  0.414735615000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.625275310000000,  0.272094705000000,  0.914735615000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.625275310000000,  0.772094705000000,  0.914735615000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.878477330000000,  0.125000000000000,  0.399390725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.878477330000000,  0.625000000000000,  0.399390725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.878477330000000,  0.125000000000000,  0.899390725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.878477330000000,  0.625000000000000,  0.899390725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.133992160000000,  0.125000000000000,  0.027691990000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.133992160000000,  0.625000000000000,  0.027691990000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.133992160000000,  0.125000000000000,  0.527691990000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.133992160000000,  0.625000000000000,  0.527691990000000 ]    mass: 15.999400    reduced_to: 77  - 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symbol: O  # 89    coordinates: [  0.374724690000000,  0.022094705000000,  0.085264385000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.374724690000000,  0.522094705000000,  0.085264385000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.374724690000000,  0.022094705000000,  0.585264385000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.374724690000000,  0.522094705000000,  0.585264385000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.374724690000000,  0.227905295000000,  0.085264385000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.374724690000000,  0.727905295000000,  0.085264385000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.374724690000000,  0.227905295000000,  0.585264385000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.374724690000000,  0.727905295000000,  0.585264385000000 ]    mass: 15.999400    reduced_to: 93displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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