# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d008da6a-c597-4ebc-9135-20b8c9e672f6/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 Na2UO4 / Pbam (55) / materials id 554191](https://mdr.nims.go.jp/datasets/b5aeb667-5238-421b-bd3d-096a76189ef5)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.685429950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.774176660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.488893390000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.443431550000000,  0.184941030000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.056568450000000,  0.684941030000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.943431550000000,  0.315058970000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.556568450000000,  0.815058970000000,  0.500000000000000 ]    mass: 22.989769  - symbol: U  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: O  # 7    coordinates: [  0.353409680000000,  0.678377100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.291143730000000,  0.446830430000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.853409680000000,  0.821622900000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.708856270000000,  0.553169570000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.646590320000000,  0.321622900000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.208856270000000,  0.946830430000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.146590320000000,  0.178377100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.791143730000000,  0.053169570000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.175888192941327,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102310407800630,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.286623834040398 ] # c*unit_cell:  lattice:  - [     5.685429950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.774176660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.488893390000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.443431550000000,  0.184941030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.056568450000000,  0.684941030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.943431550000000,  0.315058970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.556568450000000,  0.815058970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: U  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 5  - symbol: U  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.353409680000000,  0.678377100000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.291143730000000,  0.446830430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.853409680000000,  0.821622900000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.708856270000000,  0.553169570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.646590320000000,  0.321622900000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.208856270000000,  0.946830430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.146590320000000,  0.178377100000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.791143730000000,  0.053169570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [    11.370859899999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.774176660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.466680170000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.221715775000000,  0.184941030000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.721715775000000,  0.184941030000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.221715775000000,  0.184941030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.721715775000000,  0.184941030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.221715775000000,  0.184941030000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.721715775000000,  0.184941030000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.028284225000000,  0.684941030000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.528284225000000,  0.684941030000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.028284225000000,  0.684941030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 10    coordinates: [  0.528284225000000,  0.684941030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 11    coordinates: [  0.028284225000000,  0.684941030000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 12    coordinates: [  0.528284225000000,  0.684941030000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 13    coordinates: [  0.471715775000000,  0.315058970000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.971715775000000,  0.315058970000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.471715775000000,  0.315058970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 16    coordinates: [  0.971715775000000,  0.315058970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 17    coordinates: [  0.471715775000000,  0.315058970000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 18    coordinates: [  0.971715775000000,  0.315058970000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 19    coordinates: [  0.278284225000000,  0.815058970000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.778284225000000,  0.815058970000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 21    coordinates: [  0.278284225000000,  0.815058970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 22    coordinates: [  0.778284225000000,  0.815058970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 23    coordinates: [  0.278284225000000,  0.815058970000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 24    coordinates: [  0.778284225000000,  0.815058970000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 19  - symbol: U  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 31  - symbol: U  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 31  - symbol: U  # 33    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 31  - symbol: U  # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 31  - symbol: U  # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 31  - symbol: U  # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.176704840000000,  0.678377100000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.676704840000000,  0.678377100000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.176704840000000,  0.678377100000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.676704840000000,  0.678377100000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.176704840000000,  0.678377100000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.676704840000000,  0.678377100000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.145571865000000,  0.446830430000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.645571865000000,  0.446830430000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.145571865000000,  0.446830430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.645571865000000,  0.446830430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.145571865000000,  0.446830430000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.645571865000000,  0.446830430000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.426704840000000,  0.821622900000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.926704840000000,  0.821622900000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.426704840000000,  0.821622900000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.926704840000000,  0.821622900000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.426704840000000,  0.821622900000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.926704840000000,  0.821622900000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.354428135000000,  0.553169570000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.854428135000000,  0.553169570000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.354428135000000,  0.553169570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.854428135000000,  0.553169570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.354428135000000,  0.553169570000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.854428135000000,  0.553169570000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.323295160000000,  0.321622900000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.823295160000000,  0.321622900000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.323295160000000,  0.321622900000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.823295160000000,  0.321622900000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.323295160000000,  0.321622900000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.823295160000000,  0.321622900000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.104428135000000,  0.946830430000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.604428135000000,  0.946830430000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.104428135000000,  0.946830430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.604428135000000,  0.946830430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 71    coordinates: [  0.104428135000000,  0.946830430000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 72    coordinates: [  0.604428135000000,  0.946830430000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 73    coordinates: [  0.073295160000000,  0.178377100000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.573295160000000,  0.178377100000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.073295160000000,  0.178377100000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.573295160000000,  0.178377100000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.073295160000000,  0.178377100000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.573295160000000,  0.178377100000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.395571865000000,  0.053169570000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.895571865000000,  0.053169570000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.395571865000000,  0.053169570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.895571865000000,  0.053169570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.395571865000000,  0.053169570000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.895571865000000,  0.053169570000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 79born_effective_charge:- # 1 (Na)  - [  1.187800650000000,  0.052070800000000,  0.000000000000000 ]  - [  0.290110190000000,  1.226016380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.982598020000000 ]- # 2 (Na)  - [  1.187800650000000, -0.052070800000000,  0.000000000000000 ]  - [ -0.290110190000000,  1.226016380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.982598020000000 ]- # 3 (Na)  - [  1.187800650000000, -0.052070800000000,  0.000000000000000 ]  - [ -0.290110190000000,  1.226016380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.982598020000000 ]- # 4 (Na)  - [  1.187800650000000,  0.052070800000000,  0.000000000000000 ]  - [  0.290110190000000,  1.226016380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.982598020000000 ]- # 5 (U)  - [  3.046183700000000,  0.514278330000000,  0.000000000000000 ]  - [  0.593152740000000,  4.885902320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.080893610000000 ]- # 6 (U)  - [  3.046183700000001, -0.514278330000000,  0.000000000000000 ]  - [ -0.593152740000000,  4.885902320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.080893610000000 ]- # 7 (O)  - [ -1.187807830000000,  0.807824850000000,  0.000000000000000 ]  - [  0.845182230000000, -2.648184670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.125974050000000 ]- # 8 (O)  - [ -1.523084670000000, -0.439199420000000,  0.000000000000000 ]  - [ -0.445259970000000, -1.020782870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.897070780000000 ]- # 9 (O)  - [ -1.187807830000000, -0.807824850000000,  0.000000000000000 ]  - [ -0.845182230000000, -2.648184670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.125974050000000 ]- # 10 (O)  - [ -1.523084670000000, -0.439199420000000,  0.000000000000000 ]  - [ -0.445259970000000, -1.020782870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.897070780000001 ]- # 11 (O)  - [ -1.187807830000000,  0.807824850000000,  0.000000000000000 ]  - [  0.845182230000000, -2.648184670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.125974050000000 ]- # 12 (O)  - [ -1.523084670000000,  0.439199420000000,  0.000000000000000 ]  - [  0.445259970000000, -1.020782870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.897070780000001 ]- # 13 (O)  - [ -1.187807830000000, -0.807824850000000,  0.000000000000000 ]  - [ -0.845182230000000, -2.648184670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.125974050000000 ]- # 14 (O)  - [ -1.523084670000000,  0.439199420000000,  0.000000000000000 ]  - [  0.445259970000000, -1.020782870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.897070780000001 ]dielectric_constant:  - [  2.954582700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.538281100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.002129490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0373453800000000, -0.0002144300000000,  0.0000000000000000 ]  - [   0.0009156200000000, -0.0000046500000000,  0.0000000000000000 ]  - [  -0.0018385400000000, -0.0002777700000000,  0.0000794100000000 ]  - [   0.0004845500000000,  0.0000036400000000,  0.0000745800000000 ]  - [  -0.0018385400000000, -0.0002777700000000, -0.0000794100000000 ]  - [   0.0004845500000000,  0.0000036400000000, -0.0000745800000000 ]  - [  -0.0000153700000000,  0.0007004900000000,  0.0000000000000000 ]  - [   0.0007319800000000, -0.0003628100000000,  0.0000000000000000 ]  - [  -0.0000146300000000,  0.0005061500000000, -0.0000819200000000 ]  - 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