# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8525387c-6983-45a2-9b3f-db2144acac49/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 NaMg4(AsO4)3 / I-42d (122) / materials id 17771](https://mdr.nims.go.jp/datasets/dc2dbae8-f7e1-48a2-b1db-e2635de0f0b5)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.409572540000000,     3.409572540000000,     9.615845625000000 ] # a  - [     3.409572540000000,    -3.409572540000000,     9.615845625000000 ] # b  - [     3.409572540000000,     3.409572540000000,    -9.615845625000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.736137230000000,  0.501322100000000,  0.649237470000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.852084630000000,  0.086899760000000,  0.350762530000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.251322100000000,  0.986137230000000,  0.149237470000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.913100240000000,  0.263862770000000,  0.765184870000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.498677900000000,  0.147915370000000,  0.234815130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.013862770000000,  0.163100240000000,  0.265184870000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.897915370000000,  0.748677900000000,  0.734815130000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.836899760000000,  0.102084630000000,  0.850762530000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.071323810000000,  0.803304350000000,  0.176740480000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.626563870000000,  0.894583330000000,  0.823259520000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.553304350000000,  0.321323810000000,  0.676740480000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.105416670000000,  0.928676190000000,  0.731980540000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.196695650000000,  0.373436130000000,  0.268019460000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.678676190000000,  0.355416670000000,  0.231980540000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.123436130000000,  0.446695650000000,  0.768019460000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.644583330000000,  0.876563870000000,  0.323259520000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.856085840000000,  0.552372090000000,  0.289396490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.447627910000000,  0.737024400000000,  0.303713750000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.433310650000000,  0.143914160000000,  0.696286250000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.487024400000000,  0.697627910000000,  0.803713750000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.893914160000000,  0.683310650000000,  0.196286250000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.262975600000000,  0.566689350000000,  0.710603510000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.302372090000000,  0.106085840000000,  0.789396490000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.316689350000000,  0.512975600000000,  0.210603510000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Mg # 27    coordinates: [  0.375000000000000,  0.881740510000000,  0.006740510000000 ]    mass: 24.305000  - symbol: Mg # 28    coordinates: [  0.118259490000000,  0.125000000000000,  0.493259490000000 ]    mass: 24.305000  - symbol: Mg # 29    coordinates: [  0.631740510000000,  0.625000000000000,  0.506740510000000 ]    mass: 24.305000  - symbol: Mg # 30    coordinates: [  0.875000000000000,  0.368259490000000,  0.993259490000000 ]    mass: 24.305000  - symbol: Mg # 31    coordinates: [  0.770451840000000,  0.770451840000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 32    coordinates: [  0.229548160000000,  0.229548160000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 33    coordinates: [  0.979548160000000,  0.479548160000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 34    coordinates: [  0.520451840000000,  0.020451840000000,  0.500000000000000 ]    mass: 24.305000  - symbol: As # 35    coordinates: [  0.375000000000000,  0.468334890000000,  0.593334890000000 ]    mass: 74.921600  - symbol: As # 36    coordinates: [  0.531665110000000,  0.125000000000000,  0.906665110000000 ]    mass: 74.921600  - symbol: As # 37    coordinates: [  0.218334890000000,  0.625000000000000,  0.093334890000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.875000000000000,  0.781665110000000,  0.406665110000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.146645948761659,     0.051997506979528 ] # a*  - [     0.146645948761659,     0.000000000000000,     0.051997506979528 ] # b*  - [     0.146645948761659,     0.146645948761659,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.819145080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.819145080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.231691250000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.207211170000000,  0.442026300000000,  0.294110930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.792788830000000,  0.557973700000000,  0.294110930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.942026300000000,  0.207211170000000,  0.044110930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.057973700000000,  0.707211170000000,  0.205889070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.942026300000000,  0.292788830000000,  0.205889070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.707211170000000,  0.557973700000000,  0.455889070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.292788830000000,  0.442026300000000,  0.455889070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.057973700000000,  0.792788830000000,  0.044110930000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.454360510000000,  0.722379970000000,  0.348943840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.545639490000000,  0.277620030000000,  0.348943840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.222379970000000,  0.454360510000000,  0.098943840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.777620030000000,  0.954360510000000,  0.151056160000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.222379970000000,  0.045639490000000,  0.151056160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.954360510000000,  0.277620030000000,  0.401056160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.045639490000000,  0.722379970000000,  0.401056160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.777620030000000,  0.545639490000000,  0.098943840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.492841370000000,  0.796555120000000,  0.059530720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.296555120000000,  0.007158630000000,  0.440469280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.703444880000000,  0.992841370000000,  0.440469280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.507158630000000,  0.296555120000000,  0.190469280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.492841370000000,  0.703444880000000,  0.190469280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.507158630000000,  0.203444880000000,  0.059530720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.796555120000000,  0.992841370000000,  0.309530720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.203444880000000,  0.007158630000000,  0.309530720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.707211170000000,  0.942026300000000,  0.794110930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.292788830000000,  0.057973700000000,  0.794110930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.442026300000000,  0.707211170000000,  0.544110930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.557973700000000,  0.207211170000000,  0.705889070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.442026300000000,  0.792788830000000,  0.705889070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.207211170000000,  0.057973700000000,  0.955889070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.792788830000000,  0.942026300000000,  0.955889070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.557973700000000,  0.292788830000000,  0.544110930000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.954360510000000,  0.222379970000000,  0.848943840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.045639490000000,  0.777620030000000,  0.848943840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.722379970000000,  0.954360510000000,  0.598943840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.277620030000000,  0.454360510000000,  0.651056160000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.722379970000000,  0.545639490000000,  0.651056160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.454360510000000,  0.777620030000000,  0.901056160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.545639490000000,  0.222379970000000,  0.901056160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.277620030000000,  0.045639490000000,  0.598943840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.992841370000000,  0.296555120000000,  0.559530720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.796555120000000,  0.507158630000000,  0.940469280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.203444880000000,  0.492841370000000,  0.940469280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.007158630000000,  0.796555120000000,  0.690469280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.992841370000000,  0.203444880000000,  0.690469280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.007158630000000,  0.703444880000000,  0.559530720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.296555120000000,  0.492841370000000,  0.809530720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.703444880000000,  0.507158630000000,  0.809530720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Mg # 53    coordinates: [  0.756740510000000,  0.250000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.750000000000000,  0.743259490000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 55    coordinates: [  0.250000000000000,  0.256740510000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.243259490000000,  0.750000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 56  - symbol: Mg # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.270451840000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.229548160000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.479548160000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.000000000000000,  0.500000000000000,  0.020451840000000 ]    mass: 24.305000    reduced_to: 60  - symbol: Mg # 61    coordinates: [  0.256740510000000,  0.750000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 62    coordinates: [  0.250000000000000,  0.243259490000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 54  - symbol: Mg # 63    coordinates: [  0.750000000000000,  0.756740510000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 64    coordinates: [  0.743259490000000,  0.250000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 56  - symbol: Mg # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.770451840000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.729548160000000 ]    mass: 24.305000    reduced_to: 58  - symbol: Mg # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.979548160000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.520451840000000 ]    mass: 24.305000    reduced_to: 60  - symbol: As # 69    coordinates: [  0.343334890000000,  0.250000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 69  - symbol: As # 70    coordinates: [  0.750000000000000,  0.156665110000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 70  - symbol: As # 71    coordinates: [  0.250000000000000,  0.843334890000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 71  - symbol: As # 72    coordinates: [  0.656665110000000,  0.750000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 72  - symbol: As # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 74  - symbol: As # 75    coordinates: [  0.843334890000000,  0.750000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 69  - symbol: As # 76    coordinates: [  0.250000000000000,  0.656665110000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 70  - symbol: As # 77    coordinates: [  0.750000000000000,  0.343334890000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 71  - symbol: As # 78    coordinates: [  0.156665110000000,  0.250000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 72  - symbol: As # 79    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 74supercell:  lattice:  - [     6.819145080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.819145080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.231691250000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.207211170000000,  0.442026300000000,  0.294110930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.792788830000000,  0.557973700000000,  0.294110930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.942026300000000,  0.207211170000000,  0.044110930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.057973700000000,  0.707211170000000,  0.205889070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.942026300000000,  0.292788830000000,  0.205889070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.707211170000000,  0.557973700000000,  0.455889070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.292788830000000,  0.442026300000000,  0.455889070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.057973700000000,  0.792788830000000,  0.044110930000000 ]    mass: 15.999400    reduced_to: 8  - 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