# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0862cbd-7455-4936-b3f5-58a1a31d903d/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 BaMg2FeH8 / P-3m1 (164) / materials id 643264](https://mdr.nims.go.jp/datasets/f8d219a6-8ffe-48be-8b89-00eedd9ab4e6)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.503997530000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.251998760000000,     3.900576280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.874723630000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.112972080000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.887027920000000 ]    mass: 24.305000  - symbol: Fe # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: H  # 5    coordinates: [  0.840488660000000,  0.680977310000000,  0.862347800000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.319022690000000,  0.159511340000000,  0.862347800000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.840488660000000,  0.159511340000000,  0.862347800000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.159511340000000,  0.319022690000000,  0.137652200000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.680977310000000,  0.840488660000000,  0.137652200000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.159511340000000,  0.840488660000000,  0.137652200000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.392864990000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.607135010000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.222024988543899,     0.128186186603656,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.256372373776523,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.145460392856549 ] # c*unit_cell:  lattice:  - [     4.503997530000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.251998760000000,     3.900576280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.874723630000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.112972080000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.887027920000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Fe # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.840488660000000,  0.680977310000000,  0.862347800000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.319022690000000,  0.159511340000000,  0.862347800000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.840488660000000,  0.159511340000000,  0.862347800000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.159511340000000,  0.319022690000000,  0.137652200000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.680977310000000,  0.840488660000000,  0.137652200000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.159511340000000,  0.840488660000000,  0.137652200000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.392864990000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.607135010000000 ]    mass: 1.007940    reduced_to: 12supercell:  lattice:  - [     9.007995060000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.503997520000000,     7.801152560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.749447260000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Mg # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.056486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.056486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.056486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.056486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.556486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.556486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.556486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.556486040000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.443513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.443513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.443513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.443513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.943513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.943513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.943513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.943513960000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Fe # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: H  # 33    coordinates: [  0.420244330000000,  0.340488655000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.920244330000000,  0.340488655000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.420244330000000,  0.840488655000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.920244330000000,  0.840488655000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.420244330000000,  0.340488655000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 38    coordinates: [  0.920244330000000,  0.340488655000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 39    coordinates: [  0.420244330000000,  0.840488655000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.920244330000000,  0.840488655000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 41    coordinates: [  0.159511345000000,  0.079755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.659511345000000,  0.079755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.159511345000000,  0.579755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 44    coordinates: [  0.659511345000000,  0.579755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 45    coordinates: [  0.159511345000000,  0.079755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 46    coordinates: [  0.659511345000000,  0.079755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 47    coordinates: [  0.159511345000000,  0.579755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 48    coordinates: [  0.659511345000000,  0.579755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 49    coordinates: [  0.420244330000000,  0.079755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.920244330000000,  0.079755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.420244330000000,  0.579755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.920244330000000,  0.579755670000000,  0.431173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.420244330000000,  0.079755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.920244330000000,  0.079755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 55    coordinates: [  0.420244330000000,  0.579755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 56    coordinates: [  0.920244330000000,  0.579755670000000,  0.931173900000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 57    coordinates: [  0.079755670000000,  0.159511345000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.579755670000000,  0.159511345000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 59    coordinates: [  0.079755670000000,  0.659511345000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 60    coordinates: [  0.579755670000000,  0.659511345000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 61    coordinates: [  0.079755670000000,  0.159511345000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 62    coordinates: [  0.579755670000000,  0.159511345000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 63    coordinates: [  0.079755670000000,  0.659511345000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 64    coordinates: [  0.579755670000000,  0.659511345000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 65    coordinates: [  0.340488655000000,  0.420244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.840488655000000,  0.420244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.340488655000000,  0.920244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.840488655000000,  0.920244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.340488655000000,  0.420244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 70    coordinates: [  0.840488655000000,  0.420244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 71    coordinates: [  0.340488655000000,  0.920244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 72    coordinates: [  0.840488655000000,  0.920244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 73    coordinates: [  0.079755670000000,  0.420244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.579755670000000,  0.420244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.079755670000000,  0.920244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.579755670000000,  0.920244330000000,  0.068826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.079755670000000,  0.420244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.579755670000000,  0.420244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.079755670000000,  0.920244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.579755670000000,  0.920244330000000,  0.568826100000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.333333335000000,  0.166666665000000,  0.196432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.833333335000000,  0.166666665000000,  0.196432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 83    coordinates: [  0.333333335000000,  0.666666665000000,  0.196432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 84    coordinates: [  0.833333335000000,  0.666666665000000,  0.196432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.696432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.696432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.696432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.696432495000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.303567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.303567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.303567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.303567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.803567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.803567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.803567505000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.803567505000000 ]    mass: 1.007940    reduced_to: 89born_effective_charge:- # 1 (Ba)  - [  2.114421730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.114421730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.177948500000000 ]- # 2 (Mg)  - [  2.104672740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.104672740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.532881410000000 ]- # 3 (Mg)  - [  2.104672740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.104672740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.532881410000000 ]- # 4 (Fe)  - [ -3.085945710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.085945710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.609375690000000 ]- # 5 (H)  - [  0.105915690000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.518269440000000, -0.437599530000000 ]  - [ -0.000000000000000, -0.318633950000000, -0.238359910000000 ]- # 6 (H)  - [ -0.362223157500000, -0.270280090252660,  0.378972309706650 ]  - [ -0.270280088991832, -0.050130592500000,  0.218799764514210 ]  - [  0.275945095177220,  0.159316975353723, -0.238359910000000 ]- # 7 (H)  - [ -0.362223157500000,  0.270280089052482, -0.378972309706650 ]  - [  0.270280090192011, -0.050130592500000,  0.218799765485790 ]  - [ -0.275945095177220,  0.159316974646277, -0.238359910000000 ]- # 8 (H)  - [  0.105915690000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.518269440000000, -0.437599530000000 ]  - [ -0.000000000000000, -0.318633950000000, -0.238359910000000 ]- # 9 (H)  - [ -0.362223157500000, -0.270280090252660,  0.378972309706650 ]  - [ -0.270280088991832, -0.050130592500000,  0.218799764514210 ]  - [  0.275945095177220,  0.159316975353723, -0.238359910000000 ]- # 10 (H)  - [ -0.362223157500000,  0.270280089052482, -0.378972309706650 ]  - [  0.270280090192011, -0.050130592500000,  0.218799765485790 ]  - [ -0.275945095177220,  0.159316974646277, -0.238359910000000 ]- # 11 (H)  - [ -1.000380130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.000380130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.102088090000000 ]- # 12 (H)  - [ -1.000380130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.000380130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.102088090000000 ]dielectric_constant:  - [  4.959968480000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.959968480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.911711830000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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