# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6557b5e7-a5c4-401f-bda8-38a940685c62/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 Mg4H2O5 / P-3m1 (164) / materials id 30242](https://mdr.nims.go.jp/datasets/aac15e8b-3699-4ee5-82c4-30b1d5ca0a2a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.028667120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.514333560000000,     2.622902660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.885469390000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.478032100000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.521967900000000 ]    mass: 1.007940  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.203869110000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.796130890000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.604132560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.395867440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Mg # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.898168470000000 ]    mass: 24.305000  - symbol: Mg # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.101831530000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.693740330000000 ]    mass: 24.305000  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.306259670000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.330178246858638,     0.190628500106062,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.381257000212124,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084136348947343 ] # c*unit_cell:  lattice:  - [     3.028667120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.514333560000000,     2.622902660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.885469390000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.521967900000000 ]    mass: 1.007940    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.203869110000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.796130890000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.604132560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.395867440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.898168470000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.101831530000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.693740330000000 ]    mass: 24.305000    reduced_to: 10  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.306259670000000 ]    mass: 24.305000    reduced_to: 11supercell:  lattice:  - [     9.086001360000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.543000680000000,     7.868707980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.885469390000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.478032100000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.521967900000000 ]    mass: 1.007940    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.203869110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.796130890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.604132560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.395867440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Mg # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.898168470000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.101831530000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.693740330000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91  - symbol: Mg # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.306259670000000 ]    mass: 24.305000    reduced_to: 91born_effective_charge:- # 1 (H)  - [  0.475703500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.475703500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.461367000000000 ]- # 2 (H)  - [  0.475703500000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.475703500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.461367000000000 ]- # 3 (O)  - [ -1.993573700000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.993573700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.848389510000000 ]- # 4 (O)  - [ -1.993573700000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.993573700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.848389510000000 ]- # 5 (O)  - [ -1.486013530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.486013530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.601675100000000 ]- # 6 (O)  - [ -1.486013530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.486013530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.601675100000000 ]- # 7 (O)  - [ -1.994600240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.994600240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.857788640000000 ]- # 8 (Mg)  - [  1.997115910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.997115910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.864117380000000 ]- # 9 (Mg)  - [  1.997115910000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.997115910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.864117380000000 ]- # 10 (Mg)  - [  2.004067930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.004067930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.053474540000000 ]- # 11 (Mg)  - [  2.004067930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.004067930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.053474540000000 ]dielectric_constant:  - [  3.076558380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.076558390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.047719060000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0191417700000000, -0.0000783100000000, -0.0022967700000000 ]  - 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