# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15ed4524-43f3-48aa-831a-8c17a4fb8443/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 Mg(GaO2)2 / R3m (160) / materials id 753846](https://mdr.nims.go.jp/datasets/e4bbc0ed-d569-4a38-ae1a-42df2377fa1f)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.949947673333336,     1.703153079999998,     4.801766853333328 ] # a  - [    -2.949947666666663,     1.703153079999998,     4.801766853333328 ] # b  - [    -0.000000006666664,    -3.406306160000001,     4.801766853333328 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.121146990000000,  0.121146980000001,  0.121146990000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.498276510000000,  0.498276500000003,  0.498276510000000 ]    mass: 24.305000  - symbol: Ga # 3    coordinates: [  0.497147890000000,  0.009713220000002,  0.497147890000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.497147890000000,  0.497147900000002,  0.009713210000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.009713210000000,  0.497147900000002,  0.497147890000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.880318600000000,  0.880318600000003,  0.880318600000000 ]    mass: 69.723000  - symbol: O  # 7    coordinates: [  0.254568500000000,  0.254568500000002,  0.717958960000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.717958970000000,  0.254568500000001,  0.254568500000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.254568500000000,  0.717958960000002,  0.254568500000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.257903940000000,  0.257903930000002,  0.257903940000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.745337400000000,  0.745337400000002,  0.745337400000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.746487760000000,  0.272940760000002,  0.746487760000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.272940760000000,  0.746487750000003,  0.746487760000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.746487760000000,  0.746487750000002,  0.272940770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.169494532084361,     0.097857713472053,     0.069418891736057 ] # a*  - [    -0.169494532084361,     0.097857714135507,     0.069418891736057 ] # b*  - [     0.000000000000000,    -0.195715427607560,     0.069418891736057 ] # c*unit_cell:  lattice:  - [     5.899895340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.949947660000000,     5.109459240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.405300560000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.454480320000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.831609840000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.787813650000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.164943180000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.121146980000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.498276510000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Ga # 7    coordinates: [  0.829144890000000,  0.170855110000000,  0.668003000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.829144890000000,  0.658289790000000,  0.668003000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.341710210000000,  0.170855110000000,  0.668003000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.880318600000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.495811560000000,  0.504188440000000,  0.001336340000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 12    coordinates: [  0.495811560000000,  0.991623120000000,  0.001336340000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 13    coordinates: [  0.008376880000000,  0.504188440000000,  0.001336340000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.213651930000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 15    coordinates: [  0.162478220000000,  0.837521780000000,  0.334669670000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 16    coordinates: [  0.162478220000000,  0.324956450000000,  0.334669670000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 17    coordinates: [  0.675043550000000,  0.837521780000000,  0.334669670000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.546985270000000 ]    mass: 69.723000    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.512203180000000,  0.024406360000000,  0.742365320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.308926980000000,  0.154463490000000,  0.409031990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.512203180000000,  0.487796820000000,  0.742365320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.591237270000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.745337400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.157849000000000,  0.842151000000000,  0.588638760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.350968670000000,  0.175484330000000,  0.921972090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.157849000000000,  0.315697990000000,  0.588638760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.178869840000000,  0.357739690000000,  0.075698650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.975593640000000,  0.487796820000000,  0.742365320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.178869840000000,  0.821130160000000,  0.075698650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.924570600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.078670730000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.824515670000000,  0.175484330000000,  0.921972090000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.017635340000000,  0.508817670000000,  0.255305430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.824515670000000,  0.649031330000000,  0.921972090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.845536510000000,  0.691073020000000,  0.409031990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.642260310000000,  0.821130160000000,  0.075698650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.845536510000000,  0.154463490000000,  0.409031990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.257903940000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.412004060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.491182330000000,  0.508817670000000,  0.255305430000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.684302010000000,  0.842151000000000,  0.588638760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.491182330000000,  0.982364660000000,  0.255305430000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [     5.899895340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.949947660000000,     5.109459240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.405300560000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.454480320000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.831609840000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.787813650000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.164943180000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.121146980000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.498276510000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Ga # 7    coordinates: [  0.829144890000000,  0.170855110000000,  0.668003000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.829144890000000,  0.658289790000000,  0.668003000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.341710210000000,  0.170855110000000,  0.668003000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.880318600000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.495811560000000,  0.504188440000000,  0.001336340000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 12    coordinates: [  0.495811560000000,  0.991623120000000,  0.001336340000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 13    coordinates: [  0.008376880000000,  0.504188440000000,  0.001336340000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.213651930000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 15    coordinates: [  0.162478220000000,  0.837521780000000,  0.334669670000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 16    coordinates: [  0.162478220000000,  0.324956450000000,  0.334669670000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 17    coordinates: [  0.675043550000000,  0.837521780000000,  0.334669670000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.546985270000000 ]    mass: 69.723000    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.512203180000000,  0.024406360000000,  0.742365320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.308926980000000,  0.154463490000000,  0.409031990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.512203180000000,  0.487796820000000,  0.742365320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.591237270000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.745337400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.157849000000000,  0.842151000000000,  0.588638760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.350968670000000,  0.175484330000000,  0.921972090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.157849000000000,  0.315697990000000,  0.588638760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.178869840000000,  0.357739690000000,  0.075698650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.975593640000000,  0.487796820000000,  0.742365320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.178869840000000,  0.821130160000000,  0.075698650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.924570600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.078670730000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.824515670000000,  0.175484330000000,  0.921972090000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.017635340000000,  0.508817670000000,  0.255305430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.824515670000000,  0.649031330000000,  0.921972090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.845536510000000,  0.691073020000000,  0.409031990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.642260310000000,  0.821130160000000,  0.075698650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.845536510000000,  0.154463490000000,  0.409031990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.257903940000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.412004060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.491182330000000,  0.508817670000000,  0.255305430000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.684302010000000,  0.842151000000000,  0.588638760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.491182330000000,  0.982364660000000,  0.255305430000000 ]    mass: 15.999400    reduced_to: 26displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1383497800000000,  0.0019800000000000,  0.0013025300000000 ]  - [   0.0002379100000000, -0.0000021600000000, -0.0000036500000000 ]  - [  -0.0003228000000000,  0.0000127900000000, -0.0000638500000000 ]  - 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