# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b562c46-9c42-45e9-993d-e90a31155861/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 KMg4(PO4)3 / Pnnm (58) / materials id 557844](https://mdr.nims.go.jp/datasets/470216ca-07b5-45a8-b9e6-5865371e188e)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.582268700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.414043220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.178890200000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.198529150000000,  0.964609910000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.301470850000000,  0.464609910000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.801470850000000,  0.035390090000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.698529150000000,  0.535390090000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Mg # 5    coordinates: [  0.250213360000000,  0.202414930000000,  0.246807920000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.518013500000000,  0.642310370000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 7    coordinates: [  0.249786640000000,  0.702414930000000,  0.253192080000000 ]    mass: 24.305000  - symbol: Mg # 8    coordinates: [  0.750213360000000,  0.297585070000000,  0.253192080000000 ]    mass: 24.305000  - symbol: Mg # 9    coordinates: [  0.750213360000000,  0.297585070000000,  0.746807920000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.037666970000000,  0.408367250000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 11    coordinates: [  0.537666970000000,  0.091632750000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 12    coordinates: [  0.481986500000000,  0.357689630000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 13    coordinates: [  0.749786640000000,  0.797585070000000,  0.246807920000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.250213360000000,  0.202414930000000,  0.753192080000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.462333030000000,  0.908367250000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.962333030000000,  0.591632750000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 17    coordinates: [  0.749786640000000,  0.797585070000000,  0.753192080000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.981986500000000,  0.142310370000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 19    coordinates: [  0.249786640000000,  0.702414930000000,  0.746807920000000 ]    mass: 24.305000  - symbol: Mg # 20    coordinates: [  0.018013500000000,  0.857689630000000,  0.500000000000000 ]    mass: 24.305000  - symbol: P  # 21    coordinates: [  0.456876040000000,  0.277833140000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.708317460000000,  0.463474680000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.046008720000000,  0.333599500000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.543123960000000,  0.722166860000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.043123960000000,  0.777833140000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.791682540000000,  0.963474680000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.956876040000000,  0.222166860000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.208317460000000,  0.036525320000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.546008720000000,  0.166400500000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.453991280000000,  0.833599500000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.953991280000000,  0.666400500000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.291682540000000,  0.536525320000000,  0.000000000000000 ]    mass: 30.973762  - symbol: O  # 33    coordinates: [  0.132393940000000,  0.520734720000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.407651870000000,  0.878315020000000,  0.796619940000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.837065800000000,  0.910188670000000,  0.302404290000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.337065800000000,  0.589811330000000,  0.197595710000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.600735540000000,  0.683197700000000,  0.707918030000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.100735540000000,  0.816802300000000,  0.792081970000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.117394090000000,  0.245398890000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.399264460000000,  0.316802300000000,  0.707918030000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.100735540000000,  0.816802300000000,  0.207918030000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.617967660000000,  0.272646270000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.367606060000000,  0.020734720000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.162934200000000,  0.089811330000000,  0.697595710000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.606659100000000,  0.810998360000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.592348130000000,  0.121684980000000,  0.203380060000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.092348130000000,  0.378315020000000,  0.296619940000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.899264460000000,  0.183197700000000,  0.792081970000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.662934200000000,  0.410188670000000,  0.802404290000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.882032340000000,  0.772646270000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.092348130000000,  0.378315020000000,  0.703380060000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.407651870000000,  0.878315020000000,  0.203380060000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.899264460000000,  0.183197700000000,  0.207918030000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.662934200000000,  0.410188670000000,  0.197595710000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.106659100000000,  0.689001640000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.393340900000000,  0.189001640000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.162934200000000,  0.089811330000000,  0.302404290000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.907651870000000,  0.621684980000000,  0.296619940000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.382605910000000,  0.745398890000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.615343350000000,  0.820185290000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.882605910000000,  0.754601110000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.637012000000000,  0.546012190000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.382032340000000,  0.727353730000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.115343350000000,  0.679814710000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.384656650000000,  0.179814710000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.893340900000000,  0.310998360000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.837065800000000,  0.910188670000000,  0.697595710000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.600735540000000,  0.683197700000000,  0.292081970000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.862988000000000,  0.046012190000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.137012000000000,  0.953987810000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.907651870000000,  0.621684980000000,  0.703380060000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.399264460000000,  0.316802300000000,  0.292081970000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.337065800000000,  0.589811330000000,  0.802404290000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.117967660000000,  0.227353730000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.617394090000000,  0.254601110000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.867606060000000,  0.479265280000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.362988000000000,  0.453987810000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.592348130000000,  0.121684980000000,  0.796619940000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.632393940000000,  0.979265280000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.884656650000000,  0.320185290000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.104359419601748,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.060923441384724,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.161841361091026 ] # c*unit_cell:  lattice:  - [     9.582268700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.414043220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.178890200000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.198529150000000,  0.964609910000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.301470850000000,  0.464609910000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.801470850000000,  0.035390090000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.698529150000000,  0.535390090000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.250213360000000,  0.202414930000000,  0.246807920000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.518013500000000,  0.642310370000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.249786640000000,  0.702414930000000,  0.253192080000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.750213360000000,  0.297585070000000,  0.253192080000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.750213360000000,  0.297585070000000,  0.746807920000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.037666970000000,  0.408367250000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 10  - symbol: Mg # 11    coordinates: [  0.537666970000000,  0.091632750000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.481986500000000,  0.357689630000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 12  - symbol: Mg # 13    coordinates: [  0.749786640000000,  0.797585070000000,  0.246807920000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.250213360000000,  0.202414930000000,  0.753192080000000 ]    mass: 24.305000    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.462333030000000,  0.908367250000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.962333030000000,  0.591632750000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.749786640000000,  0.797585070000000,  0.753192080000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.981986500000000,  0.142310370000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 18  - symbol: Mg # 19    coordinates: [  0.249786640000000,  0.702414930000000,  0.746807920000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.018013500000000,  0.857689630000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.456876040000000,  0.277833140000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.708317460000000,  0.463474680000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.046008720000000,  0.333599500000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.543123960000000,  0.722166860000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.043123960000000,  0.777833140000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.791682540000000,  0.963474680000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.956876040000000,  0.222166860000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.208317460000000,  0.036525320000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.546008720000000,  0.166400500000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.453991280000000,  0.833599500000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.953991280000000,  0.666400500000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.291682540000000,  0.536525320000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.132393940000000,  0.520734720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.407651870000000,  0.878315020000000,  0.796619940000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.837065800000000,  0.910188670000000,  0.302404290000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.337065800000000,  0.589811330000000,  0.197595710000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.600735540000000,  0.683197700000000,  0.707918030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.100735540000000,  0.816802300000000,  0.792081970000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.117394090000000,  0.245398890000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.399264460000000,  0.316802300000000,  0.707918030000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.100735540000000,  0.816802300000000,  0.207918030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.617967660000000,  0.272646270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.367606060000000,  0.020734720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.162934200000000,  0.089811330000000,  0.697595710000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.606659100000000,  0.810998360000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.592348130000000,  0.121684980000000,  0.203380060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.092348130000000,  0.378315020000000,  0.296619940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.899264460000000,  0.183197700000000,  0.792081970000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.662934200000000,  0.410188670000000,  0.802404290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.882032340000000,  0.772646270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.092348130000000,  0.378315020000000,  0.703380060000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.407651870000000,  0.878315020000000,  0.203380060000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.899264460000000,  0.183197700000000,  0.207918030000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.662934200000000,  0.410188670000000,  0.197595710000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.106659100000000,  0.689001640000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.393340900000000,  0.189001640000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 56  - 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