# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d6b56da-36ce-47c5-8237-eabb8aeab457/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 SrMg2FeH8 / P-3m1 (164) / materials id 643004](https://mdr.nims.go.jp/datasets/f2890594-44f6-4940-beec-da237dff7785)

## 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:  - [     4.441783310000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.220891650000000,     3.846697180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.473256200000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.876281270000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.123718730000000 ]    mass: 24.305000  - symbol: Fe # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: H  # 5    coordinates: [  0.838760720000000,  0.161239280000000,  0.145894530000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.322478570000000,  0.161239280000000,  0.145894530000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.838760720000000,  0.677521430000000,  0.145894530000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.161239280000000,  0.838760720000000,  0.854105470000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.677521430000000,  0.838760720000000,  0.854105470000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.161239280000000,  0.322478570000000,  0.854105470000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.579938570000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.420061430000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.225134800643843,     0.129981637617320,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.259963275819907,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.154481758345977 ] # c*unit_cell:  lattice:  - [     4.441783310000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.220891650000000,     3.846697180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.473256200000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.876281270000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.123718730000000 ]    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: [  0.838760720000000,  0.161239280000000,  0.145894530000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.322478570000000,  0.161239280000000,  0.145894530000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.838760720000000,  0.677521430000000,  0.145894530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.161239280000000,  0.838760720000000,  0.854105470000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.677521430000000,  0.838760720000000,  0.854105470000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.161239280000000,  0.322478570000000,  0.854105470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.579938570000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.420061430000000 ]    mass: 1.007940    reduced_to: 12supercell:  lattice:  - [     8.883566620000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.441783300000000,     7.693394360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.946512400000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Mg # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.438140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.438140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.438140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.438140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.938140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.938140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.938140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.938140635000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.061859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.061859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.061859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.061859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.561859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.561859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.561859365000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.561859365000000 ]    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: [  0.419380360000000,  0.080619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.919380360000000,  0.080619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.419380360000000,  0.580619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.919380360000000,  0.580619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.419380360000000,  0.080619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 38    coordinates: [  0.919380360000000,  0.080619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 39    coordinates: [  0.419380360000000,  0.580619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.919380360000000,  0.580619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 41    coordinates: [  0.161239285000000,  0.080619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.661239285000000,  0.080619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.161239285000000,  0.580619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 44    coordinates: [  0.661239285000000,  0.580619640000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 45    coordinates: [  0.161239285000000,  0.080619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 46    coordinates: [  0.661239285000000,  0.080619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 47    coordinates: [  0.161239285000000,  0.580619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 48    coordinates: [  0.661239285000000,  0.580619640000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 49    coordinates: [  0.419380360000000,  0.338760715000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.919380360000000,  0.338760715000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.419380360000000,  0.838760715000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.919380360000000,  0.838760715000000,  0.072947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.419380360000000,  0.338760715000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.919380360000000,  0.338760715000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 55    coordinates: [  0.419380360000000,  0.838760715000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 56    coordinates: [  0.919380360000000,  0.838760715000000,  0.572947265000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 57    coordinates: [  0.080619640000000,  0.419380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.580619640000000,  0.419380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 59    coordinates: [  0.080619640000000,  0.919380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 60    coordinates: [  0.580619640000000,  0.919380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 61    coordinates: [  0.080619640000000,  0.419380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 62    coordinates: [  0.580619640000000,  0.419380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 63    coordinates: [  0.080619640000000,  0.919380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 64    coordinates: [  0.580619640000000,  0.919380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 65    coordinates: [  0.338760715000000,  0.419380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.838760715000000,  0.419380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.338760715000000,  0.919380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.838760715000000,  0.919380360000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.338760715000000,  0.419380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 70    coordinates: [  0.838760715000000,  0.419380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 71    coordinates: [  0.338760715000000,  0.919380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 72    coordinates: [  0.838760715000000,  0.919380360000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 73    coordinates: [  0.080619640000000,  0.161239285000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.580619640000000,  0.161239285000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.080619640000000,  0.661239285000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.580619640000000,  0.661239285000000,  0.427052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.080619640000000,  0.161239285000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.580619640000000,  0.161239285000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.080619640000000,  0.661239285000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.580619640000000,  0.661239285000000,  0.927052735000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.333333335000000,  0.166666665000000,  0.289969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.833333335000000,  0.166666665000000,  0.289969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 83    coordinates: [  0.333333335000000,  0.666666665000000,  0.289969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 84    coordinates: [  0.833333335000000,  0.666666665000000,  0.289969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.789969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.789969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.789969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.789969285000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.210030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.210030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.210030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.210030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.710030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.710030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.710030715000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.710030715000000 ]    mass: 1.007940    reduced_to: 89born_effective_charge:- # 1 (Sr)  - [  2.024247170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.024247170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.869011250000000 ]- # 2 (Mg)  - [  2.086331980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.086331980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.546316810000000 ]- # 3 (Mg)  - [  2.086331980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.086331980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.546316810000000 ]- # 4 (Fe)  - [ -3.104320770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.104320770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.526459440000000 ]- # 5 (H)  - [ -0.332617080000000,  0.250850760000000,  0.356820280000000 ]  - [  0.250850760000000, -0.042959570000000, -0.206010280000000 ]  - [  0.258417130000000, -0.149197200000000, -0.216546760000000 ]- # 6 (H)  - [ -0.332617078218633, -0.250850760432992, -0.356820275307323 ]  - [ -0.250850761623953, -0.042959571781367, -0.206010287200353 ]  - [ -0.258417130817762, -0.149197199255385, -0.216546760000000 ]- # 7 (H)  - [  0.101869183218633,  0.000000001890965, -0.000000004692677 ]  - [  0.000000000165980, -0.477445833218633,  0.412020567200353 ]  - [  0.000000000817762,  0.298394399255385, -0.216546760000000 ]- # 8 (H)  - [ -0.332617080000000,  0.250850760000000,  0.356820280000000 ]  - [  0.250850760000000, -0.042959570000000, -0.206010280000000 ]  - [  0.258417130000000, -0.149197200000000, -0.216546760000000 ]- # 9 (H)  - [ -0.332617078218633, -0.250850760432992, -0.356820275307323 ]  - [ -0.250850761623953, -0.042959571781367, -0.206010287200353 ]  - [ -0.258417130817762, -0.149197199255385, -0.216546760000000 ]- # 10 (H)  - [  0.101869183218633,  0.000000001890965, -0.000000004692677 ]  - [  0.000000000165980, -0.477445833218633,  0.412020567200353 ]  - [  0.000000000817762,  0.298394399255385, -0.216546760000000 ]- # 11 (H)  - [ -0.982930200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.982930200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.067952440000000 ]- # 12 (H)  - [ -0.982930200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.982930200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.067952440000000 ]dielectric_constant:  - [  4.988974730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.988974720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.870507870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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