# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58ce8580-ee44-4398-9b01-c818b6643989/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 Mg3(AsO4)2 / Cmce (64) / materials id 770741](https://mdr.nims.go.jp/datasets/0fb4cb1e-5eb9-4aef-bfd2-e1476b875e01)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.020114775000000,    -5.646121460000000,     0.000000000000000 ] # a  - [     3.020114775000000,     5.646121460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.219385430000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.389356420000000,  0.110643580000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.110643580000000,  0.389356420000000,  0.250000000000000 ]    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: Mg # 5    coordinates: [  0.610643580000000,  0.889356420000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.889356420000000,  0.610643580000000,  0.750000000000000 ]    mass: 24.305000  - symbol: As # 7    coordinates: [  0.120277730000000,  0.879722270000000,  0.384840510000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.879722270000000,  0.120277730000000,  0.615159490000000 ]    mass: 74.921600  - symbol: As # 9    coordinates: [  0.379722270000000,  0.620277730000000,  0.884840510000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.620277730000000,  0.379722270000000,  0.115159490000000 ]    mass: 74.921600  - symbol: O  # 11    coordinates: [  0.113031160000000,  0.350765380000000,  0.500055230000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.350765380000000,  0.113031160000000,  0.499944770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.149234620000000,  0.386968840000000,  0.999944770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.386968840000000,  0.149234620000000,  0.000055230000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.000712750000000,  0.999287250000000,  0.749186750000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.499287250000000,  0.500712750000000,  0.249186750000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.254707050000000,  0.745292950000000,  0.772182120000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.245292950000000,  0.754707050000000,  0.272182120000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.745292950000000,  0.254707050000000,  0.227817880000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.754707050000000,  0.245292950000000,  0.727817880000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500712750000000,  0.499287250000000,  0.750813250000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.999287250000000,  0.000712750000000,  0.250813250000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.613031160000000,  0.850765380000000,  0.999944770000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.850765380000000,  0.613031160000000,  0.000055230000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.649234620000000,  0.886968840000000,  0.500055230000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.886968840000000,  0.649234620000000,  0.499944770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.165556621933350,    -0.088556366267048,     0.000000000000000 ] # a*  - [     0.165556621933350,     0.088556366267048,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121663597420568 ] # c*unit_cell:  lattice:  - [     6.040229550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.292242920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.219385430000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.250000000000000,  0.860643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.639356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.250000000000000,  0.639356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.750000000000000,  0.860643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.750000000000000,  0.360643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.250000000000000,  0.139356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 11    coordinates: [  0.750000000000000,  0.139356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 12    coordinates: [  0.250000000000000,  0.360643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: As # 13    coordinates: [  0.000000000000000,  0.879722270000000,  0.384840510000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.500000000000000,  0.620277730000000,  0.615159490000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.000000000000000,  0.620277730000000,  0.884840510000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.500000000000000,  0.879722270000000,  0.115159490000000 ]    mass: 74.921600    reduced_to: 16  - symbol: As # 17    coordinates: [  0.500000000000000,  0.379722270000000,  0.384840510000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 18    coordinates: [  0.000000000000000,  0.120277730000000,  0.615159490000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 19    coordinates: [  0.500000000000000,  0.120277730000000,  0.884840510000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 20    coordinates: [  0.000000000000000,  0.379722270000000,  0.115159490000000 ]    mass: 74.921600    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.731898270000000,  0.618867110000000,  0.500055230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.231898270000000,  0.881132890000000,  0.499944770000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.768101730000000,  0.618867110000000,  0.999944770000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.268101730000000,  0.881132890000000,  0.000055230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.999287250000000,  0.749186750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500712750000000,  0.249186750000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.745292950000000,  0.772182120000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.754707050000000,  0.272182120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.754707050000000,  0.227817880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.745292950000000,  0.727817880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.999287250000000,  0.750813250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500712750000000,  0.250813250000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.231898270000000,  0.618867110000000,  0.999944770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.731898270000000,  0.881132890000000,  0.000055230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.268101730000000,  0.618867110000000,  0.500055230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.768101730000000,  0.881132890000000,  0.499944770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.231898270000000,  0.118867110000000,  0.500055230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.731898270000000,  0.381132890000000,  0.499944770000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.268101730000000,  0.118867110000000,  0.999944770000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.768101730000000,  0.381132890000000,  0.000055230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.499287250000000,  0.749186750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.000712750000000,  0.249186750000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.245292950000000,  0.772182120000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.254707050000000,  0.272182120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.254707050000000,  0.227817880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.245292950000000,  0.727817880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.499287250000000,  0.750813250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000712750000000,  0.250813250000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.731898270000000,  0.118867110000000,  0.999944770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.231898270000000,  0.381132890000000,  0.000055230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.768101730000000,  0.118867110000000,  0.500055230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.268101730000000,  0.381132890000000,  0.499944770000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    12.080459100000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.292242920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.219385430000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.125000000000000,  0.860643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.625000000000000,  0.860643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.375000000000000,  0.639356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.875000000000000,  0.639356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.125000000000000,  0.639356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.625000000000000,  0.639356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.375000000000000,  0.860643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.875000000000000,  0.860643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 13    coordinates: [  0.375000000000000,  0.360643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.875000000000000,  0.360643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 15    coordinates: [  0.125000000000000,  0.139356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 16    coordinates: [  0.625000000000000,  0.139356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 19    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 21    coordinates: [  0.375000000000000,  0.139356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 22    coordinates: [  0.875000000000000,  0.139356420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 23    coordinates: [  0.125000000000000,  0.360643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 24    coordinates: [  0.625000000000000,  0.360643580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: As # 25    coordinates: [  0.000000000000000,  0.879722270000000,  0.384840510000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.500000000000000,  0.879722270000000,  0.384840510000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.250000000000000,  0.620277730000000,  0.615159490000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.750000000000000,  0.620277730000000,  0.615159490000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.000000000000000,  0.620277730000000,  0.884840510000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.500000000000000,  0.620277730000000,  0.884840510000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.250000000000000,  0.879722270000000,  0.115159490000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.750000000000000,  0.879722270000000,  0.115159490000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 33    coordinates: [  0.250000000000000,  0.379722270000000,  0.384840510000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 34    coordinates: [  0.750000000000000,  0.379722270000000,  0.384840510000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 35    coordinates: [  0.000000000000000,  0.120277730000000,  0.615159490000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 36    coordinates: [  0.500000000000000,  0.120277730000000,  0.615159490000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 37    coordinates: [  0.250000000000000,  0.120277730000000,  0.884840510000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 38    coordinates: [  0.750000000000000,  0.120277730000000,  0.884840510000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 39    coordinates: [  0.000000000000000,  0.379722270000000,  0.115159490000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 40    coordinates: [  0.500000000000000,  0.379722270000000,  0.115159490000000 ]    mass: 74.921600    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.365949135000000,  0.618867110000000,  0.500055230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.865949135000000,  0.618867110000000,  0.500055230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.115949135000000,  0.881132890000000,  0.499944770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.615949135000000,  0.881132890000000,  0.499944770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.384050865000000,  0.618867110000000,  0.999944770000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.884050865000000,  0.618867110000000,  0.999944770000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.134050865000000,  0.881132890000000,  0.000055230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.634050865000000,  0.881132890000000,  0.000055230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.999287250000000,  0.749186750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.999287250000000,  0.749186750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.500712750000000,  0.249186750000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.500712750000000,  0.249186750000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.745292950000000,  0.772182120000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.745292950000000,  0.772182120000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.754707050000000,  0.272182120000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.754707050000000,  0.272182120000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.754707050000000,  0.227817880000000 ]    mass: 15.999400    reduced_to: 57  - 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