# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fde9cb3-1587-40de-90c7-932ef34f9ba8/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 MgAl2O4 / P3m1 (156) / materials id 34144](https://mdr.nims.go.jp/datasets/a6e37158-8a88-4d1e-8ed3-e8201164af5b)

## 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: "P3m1"  number: 156  Hall_symbol: "P 3 -2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.730332490000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.865166250000000,     4.962613510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.046236130000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.914426290000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.497722020000000,  0.995444060000000,  0.790773030000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.497722020000000,  0.502277980000000,  0.790773030000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.166464760000000,  0.332929510000000,  0.457360820000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.004555940000000,  0.502277980000000,  0.790773030000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.622944530000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.166464760000000,  0.833535240000000,  0.457360820000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.830706410000000,  0.661412830000000,  0.126077440000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.667070490000000,  0.833535240000000,  0.457360820000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.830706410000000,  0.169293590000000,  0.126077440000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.291090370000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.338587170000000,  0.169293590000000,  0.126077440000000 ]    mass: 26.981539  - symbol: Mg # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.004008220000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.666327810000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.961694040000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.584115880000000 ]    mass: 24.305000  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.334936910000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.246036150000000 ]    mass: 24.305000  - symbol: O  # 19    coordinates: [  0.340616110000000,  0.170308050000000,  0.866749450000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.829691950000000,  0.170308050000000,  0.866749450000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.725729130000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.829691950000000,  0.659383890000000,  0.866749450000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.035632960000000,  0.517816480000000,  0.536815230000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.185747980000000,  0.371495940000000,  0.711392210000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.482183520000000,  0.517816480000000,  0.536815230000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.185747980000000,  0.814252020000000,  0.711392210000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.387273780000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.862190120000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.482183520000000,  0.964367040000000,  0.536815230000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.628504060000000,  0.814252020000000,  0.711392210000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.708056910000000,  0.854028460000000,  0.203307050000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.851660370000000,  0.703320750000000,  0.379903570000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.145971540000000,  0.854028460000000,  0.203307050000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.851660370000000,  0.148339630000000,  0.379903570000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.043686550000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.528244230000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.145971540000000,  0.291943090000000,  0.203307050000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.296679250000000,  0.148339630000000,  0.379903570000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.512683140000000,  0.025366280000000,  0.053996530000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.512683140000000,  0.487316860000000,  0.053996530000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.198285220000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.974633720000000,  0.487316860000000,  0.053996530000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174509943662972,     0.100753363094873,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.201506725838096,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071193449315877 ] # c*unit_cell:  lattice:  - [     5.730332490000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.865166250000000,     4.962613510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.046236130000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.914426290000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.497722020000000,  0.995444060000000,  0.790773030000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.497722020000000,  0.502277980000000,  0.790773030000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.166464760000000,  0.332929510000000,  0.457360820000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.004555940000000,  0.502277980000000,  0.790773030000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.622944530000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.166464760000000,  0.833535240000000,  0.457360820000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.830706410000000,  0.661412830000000,  0.126077440000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.667070490000000,  0.833535240000000,  0.457360820000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.830706410000000,  0.169293590000000,  0.126077440000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.291090370000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.338587170000000,  0.169293590000000,  0.126077440000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Mg # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.004008220000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.666327810000000 ]    mass: 24.305000    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.961694040000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.584115880000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.334936910000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.246036150000000 ]    mass: 24.305000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.340616110000000,  0.170308050000000,  0.866749450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.829691950000000,  0.170308050000000,  0.866749450000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.725729130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.829691950000000,  0.659383890000000,  0.866749450000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.035632960000000,  0.517816480000000,  0.536815230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.185747980000000,  0.371495940000000,  0.711392210000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.482183520000000,  0.517816480000000,  0.536815230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.185747980000000,  0.814252020000000,  0.711392210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.387273780000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.862190120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.482183520000000,  0.964367040000000,  0.536815230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.628504060000000,  0.814252020000000,  0.711392210000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.708056910000000,  0.854028460000000,  0.203307050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.851660370000000,  0.703320750000000,  0.379903570000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.145971540000000,  0.854028460000000,  0.203307050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.851660370000000,  0.148339630000000,  0.379903570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.043686550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.528244230000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.145971540000000,  0.291943090000000,  0.203307050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.296679250000000,  0.148339630000000,  0.379903570000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.512683140000000,  0.025366280000000,  0.053996530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.512683140000000,  0.487316860000000,  0.053996530000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.198285220000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.974633720000000,  0.487316860000000,  0.053996530000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     5.730332490000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.865166250000000,     4.962613510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.046236130000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.914426290000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.497722020000000,  0.995444060000000,  0.790773030000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.497722020000000,  0.502277980000000,  0.790773030000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.166464760000000,  0.332929510000000,  0.457360820000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.004555940000000,  0.502277980000000,  0.790773030000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.622944530000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.166464760000000,  0.833535240000000,  0.457360820000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.830706410000000,  0.661412830000000,  0.126077440000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.667070490000000,  0.833535240000000,  0.457360820000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.830706410000000,  0.169293590000000,  0.126077440000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.291090370000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.338587170000000,  0.169293590000000,  0.126077440000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Mg # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.004008220000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.666327810000000 ]    mass: 24.305000    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.961694040000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.584115880000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.334936910000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.246036150000000 ]    mass: 24.305000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.340616110000000,  0.170308050000000,  0.866749450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.829691950000000,  0.170308050000000,  0.866749450000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.725729130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.829691950000000,  0.659383890000000,  0.866749450000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.035632960000000,  0.517816480000000,  0.536815230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.185747980000000,  0.371495940000000,  0.711392210000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.482183520000000,  0.517816480000000,  0.536815230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.185747980000000,  0.814252020000000,  0.711392210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.387273780000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.862190120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.482183520000000,  0.964367040000000,  0.536815230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.628504060000000,  0.814252020000000,  0.711392210000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.708056910000000,  0.854028460000000,  0.203307050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.851660370000000,  0.703320750000000,  0.379903570000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.145971540000000,  0.854028460000000,  0.203307050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.851660370000000,  0.148339630000000,  0.379903570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.043686550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.528244230000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.145971540000000,  0.291943090000000,  0.203307050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.296679250000000,  0.148339630000000,  0.379903570000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.512683140000000,  0.025366280000000,  0.053996530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.512683140000000,  0.487316860000000,  0.053996530000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.198285220000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.974633720000000,  0.487316860000000,  0.053996530000000 ]    mass: 15.999400    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2106230100000000, -0.0028970500000000,  0.0022645500000000 ]  - [   0.0384188400000000,  0.0000764600000000, -0.0001173100000000 ]  - [   0.0009195300000000,  0.0216798200000000, -0.0102627800000000 ]  - [   0.0004323700000000,  0.0000024100000000,  0.0000096800000000 ]  - [   0.0007421200000000, -0.0217221400000000,  0.0102188800000000 ]  - 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