# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cccabbc-9790-4fff-a0e2-d2224bf2bab2/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 33335](https://mdr.nims.go.jp/datasets/30fde6a1-a61b-4a95-8686-203cc21eb3ad)

## 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:  - [     5.721155110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.860577550000000,     4.954665660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.064141810000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.837730330000000,  0.162269670000000,  0.833721930000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.502726260000000,  0.005452520000000,  0.499697530000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.324539330000000,  0.162269670000000,  0.833721930000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.502726260000000,  0.497273740000000,  0.499697530000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.994547480000000,  0.497273740000000,  0.499697530000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.837730330000000,  0.675460670000000,  0.833721930000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.335637320000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.169101440000000,  0.830898560000000,  0.168351370000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.713569130000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.661797120000000,  0.830898560000000,  0.168351370000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.169101440000000,  0.338202880000000,  0.168351370000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.043598870000000 ]    mass: 26.981539  - symbol: Mg # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.955432480000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.998913190000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.620536260000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.663363620000000 ]    mass: 24.305000  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.290514430000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.378458480000000 ]    mass: 24.305000  - symbol: O  # 19    coordinates: [  0.694033420000000,  0.847016710000000,  0.906525640000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.759958310000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.152983290000000,  0.847016710000000,  0.906525640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.152983290000000,  0.305966580000000,  0.906525640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.506940070000000,  0.013880140000000,  0.758152790000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.358616500000000,  0.179308250000000,  0.570482960000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.911614730000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.506940070000000,  0.493059930000000,  0.758152790000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.426515690000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.820691750000000,  0.179308250000000,  0.570482960000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.986119860000000,  0.493059930000000,  0.758152790000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.820691750000000,  0.641383500000000,  0.570482960000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.038277620000000,  0.519138810000000,  0.246398780000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.187075340000000,  0.374150680000000,  0.421760300000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.582629480000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.480861190000000,  0.519138810000000,  0.246398780000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.187075340000000,  0.812924660000000,  0.421760300000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.096171090000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.480861190000000,  0.961722380000000,  0.246398780000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.625849320000000,  0.812924660000000,  0.421760300000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.836653210000000,  0.673306420000000,  0.091419750000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.233526630000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.836653210000000,  0.163346790000000,  0.091419750000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.326693580000000,  0.163346790000000,  0.091419750000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174789877353981,     0.100914982652139,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.201829965657057,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071102809791705 ] # c*unit_cell:  lattice:  - [     5.721155110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.860577550000000,     4.954665660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.064141810000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.837730330000000,  0.162269670000000,  0.833721930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.502726260000000,  0.005452520000000,  0.499697530000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.324539330000000,  0.162269670000000,  0.833721930000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.502726260000000,  0.497273740000000,  0.499697530000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.994547480000000,  0.497273740000000,  0.499697530000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.837730330000000,  0.675460670000000,  0.833721930000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.335637320000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.169101440000000,  0.830898560000000,  0.168351370000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.713569130000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.661797120000000,  0.830898560000000,  0.168351370000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.169101440000000,  0.338202880000000,  0.168351370000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.043598870000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Mg # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.955432480000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.998913190000000 ]    mass: 24.305000    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.620536260000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.663363620000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.290514430000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.378458480000000 ]    mass: 24.305000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.694033420000000,  0.847016710000000,  0.906525640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.759958310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.152983290000000,  0.847016710000000,  0.906525640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.152983290000000,  0.305966580000000,  0.906525640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.506940070000000,  0.013880140000000,  0.758152790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.358616500000000,  0.179308250000000,  0.570482960000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.911614730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.506940070000000,  0.493059930000000,  0.758152790000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.426515690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.820691750000000,  0.179308250000000,  0.570482960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.986119860000000,  0.493059930000000,  0.758152790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.820691750000000,  0.641383500000000,  0.570482960000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.038277620000000,  0.519138810000000,  0.246398780000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.187075340000000,  0.374150680000000,  0.421760300000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.582629480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.480861190000000,  0.519138810000000,  0.246398780000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.187075340000000,  0.812924660000000,  0.421760300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.096171090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.480861190000000,  0.961722380000000,  0.246398780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.625849320000000,  0.812924660000000,  0.421760300000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.836653210000000,  0.673306420000000,  0.091419750000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.233526630000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.836653210000000,  0.163346790000000,  0.091419750000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.326693580000000,  0.163346790000000,  0.091419750000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     5.721155110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.860577550000000,     4.954665660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.064141810000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.837730330000000,  0.162269670000000,  0.833721930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.502726260000000,  0.005452520000000,  0.499697530000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.324539330000000,  0.162269670000000,  0.833721930000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.502726260000000,  0.497273740000000,  0.499697530000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.994547480000000,  0.497273740000000,  0.499697530000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.837730330000000,  0.675460670000000,  0.833721930000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.335637320000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.169101440000000,  0.830898560000000,  0.168351370000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.713569130000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.661797120000000,  0.830898560000000,  0.168351370000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.169101440000000,  0.338202880000000,  0.168351370000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.043598870000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Mg # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.955432480000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.998913190000000 ]    mass: 24.305000    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.620536260000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.663363620000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.290514430000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.378458480000000 ]    mass: 24.305000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.694033420000000,  0.847016710000000,  0.906525640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.759958310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.152983290000000,  0.847016710000000,  0.906525640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.152983290000000,  0.305966580000000,  0.906525640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.506940070000000,  0.013880140000000,  0.758152790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.358616500000000,  0.179308250000000,  0.570482960000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.911614730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.506940070000000,  0.493059930000000,  0.758152790000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.426515690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.820691750000000,  0.179308250000000,  0.570482960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.986119860000000,  0.493059930000000,  0.758152790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.820691750000000,  0.641383500000000,  0.570482960000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.038277620000000,  0.519138810000000,  0.246398780000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.187075340000000,  0.374150680000000,  0.421760300000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.582629480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.480861190000000,  0.519138810000000,  0.246398780000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.187075340000000,  0.812924660000000,  0.421760300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.096171090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.480861190000000,  0.961722380000000,  0.246398780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.625849320000000,  0.812924660000000,  0.421760300000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.836653210000000,  0.673306420000000,  0.091419750000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.233526630000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.836653210000000,  0.163346790000000,  0.091419750000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.326693580000000,  0.163346790000000,  0.091419750000000 ]    mass: 15.999400    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2073016000000000,  0.0137077400000000, -0.0302330500000000 ]  - [   0.0000182900000000, -0.0010571200000000,  0.0016900200000000 ]  - [   0.0889124000000000, -0.0016421700000000, -0.0005316500000000 ]  - [  -0.0018408500000000,  0.0000659300000000,  0.0003484600000000 ]  - [   0.0018213900000000,  0.0000351400000000,  0.0003975100000000 ]  - 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