# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dee18f1d-166d-4772-9801-c26c4af72fae/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 Na2U2Si(O4F)2 / I4_1/amd (141) / materials id 560638](https://mdr.nims.go.jp/datasets/931b61c5-7920-447b-b883-4a3f7b2a59dc)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"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:  - [    -3.474067465000000,     3.474067465000000,     9.213784694999999 ] # a  - [     3.474067465000000,    -3.474067465000000,     9.213784694999999 ] # b  - [     3.474067465000000,     3.474067465000000,    -9.213784694999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.875000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.875000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: U  # 5    coordinates: [  0.672466700000000,  0.672466700000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 6    coordinates: [  0.077533300000000,  0.577533300000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 7    coordinates: [  0.422466700000000,  0.922466700000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 8    coordinates: [  0.327533300000000,  0.327533300000000,  0.000000000000000 ]    mass: 238.028910  - symbol: Si # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: O  # 11    coordinates: [  0.441993680000000,  0.264230880000000,  0.822237200000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.014230880000000,  0.691993680000000,  0.322237200000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.670650090000000,  0.406462760000000,  0.735812670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.065162580000000,  0.329349910000000,  0.735812670000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.079349910000000,  0.315162580000000,  0.235812670000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.735769120000000,  0.558006320000000,  0.177762800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.593537240000000,  0.329349910000000,  0.264187330000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.441993680000000,  0.619756480000000,  0.177762800000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.156462760000000,  0.920650090000000,  0.235812670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.369756480000000,  0.691993680000000,  0.677762800000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.684837420000000,  0.920650090000000,  0.764187330000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.308006320000000,  0.630243520000000,  0.322237200000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.670650090000000,  0.934837420000000,  0.264187330000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.308006320000000,  0.985769120000000,  0.677762800000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.380243520000000,  0.558006320000000,  0.822237200000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.079349910000000,  0.843537240000000,  0.764187330000000 ]    mass: 15.999400  - symbol: F  # 27    coordinates: [  0.959048410000000,  0.459048410000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.540951590000000,  0.040951590000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.790951590000000,  0.790951590000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.209048410000000,  0.209048410000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.143923514738077,     0.054266516589142 ] # a*  - [     0.143923514738077,     0.000000000000000,     0.054266516589142 ] # b*  - [     0.143923514738077,     0.143923514738077,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.948134930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.948134930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.427569389999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.672466700000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.577533300000000 ]    mass: 238.028910    reduced_to: 10  - symbol: U  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.422466700000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.827533300000000 ]    mass: 238.028910    reduced_to: 12  - symbol: U  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.172466700000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.077533300000000 ]    mass: 238.028910    reduced_to: 10  - symbol: U  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.922466700000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.327533300000000 ]    mass: 238.028910    reduced_to: 12  - symbol: Si # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.822237200000000,  0.000000000000000,  0.441993680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.322237200000000,  0.691993680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.735812670000000,  0.000000000000000,  0.670650090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.235812670000000,  0.829349910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.735812670000000,  0.500000000000000,  0.579349910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.177762800000000,  0.558006320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.764187330000000,  0.829349910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.177762800000000,  0.000000000000000,  0.441993680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.735812670000000,  0.420650090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.677762800000000,  0.691993680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.264187330000000,  0.420650090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.822237200000000,  0.500000000000000,  0.808006320000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.264187330000000,  0.000000000000000,  0.670650090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.177762800000000,  0.500000000000000,  0.808006320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.822237200000000,  0.558006320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.264187330000000,  0.500000000000000,  0.579349910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.322237200000000,  0.500000000000000,  0.941993680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.822237200000000,  0.191993680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.235812670000000,  0.500000000000000,  0.170650090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.735812670000000,  0.329349910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.235812670000000,  0.000000000000000,  0.079349910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.677762800000000,  0.058006320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.264187330000000,  0.329349910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.677762800000000,  0.500000000000000,  0.941993680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.235812670000000,  0.920650090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.177762800000000,  0.191993680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.764187330000000,  0.920650090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.322237200000000,  0.000000000000000,  0.308006320000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.764187330000000,  0.500000000000000,  0.170650090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.677762800000000,  0.000000000000000,  0.308006320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.322237200000000,  0.058006320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.764187330000000,  0.000000000000000,  0.079349910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.459048410000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.540951590000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.790951590000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.709048410000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.500000000000000,  0.000000000000000,  0.959048410000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.040951590000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.290951590000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.209048410000000 ]    mass: 18.998403    reduced_to: 56supercell:  lattice:  - [     6.948134930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.948134930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.427569389999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.672466700000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.577533300000000 ]    mass: 238.028910    reduced_to: 10  - symbol: U  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.422466700000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.827533300000000 ]    mass: 238.028910    reduced_to: 12  - symbol: U  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.172466700000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.077533300000000 ]    mass: 238.028910    reduced_to: 10  - symbol: U  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.922466700000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.327533300000000 ]    mass: 238.028910    reduced_to: 12  - symbol: Si # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.822237200000000,  0.000000000000000,  0.441993680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.322237200000000,  0.691993680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.735812670000000,  0.000000000000000,  0.670650090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.235812670000000,  0.829349910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.735812670000000,  0.500000000000000,  0.579349910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.177762800000000,  0.558006320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.764187330000000,  0.829349910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.177762800000000,  0.000000000000000,  0.441993680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.735812670000000,  0.420650090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.677762800000000,  0.691993680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.264187330000000,  0.420650090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.822237200000000,  0.500000000000000,  0.808006320000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.264187330000000,  0.000000000000000,  0.670650090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.177762800000000,  0.500000000000000,  0.808006320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.822237200000000,  0.558006320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.264187330000000,  0.500000000000000,  0.579349910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.322237200000000,  0.500000000000000,  0.941993680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.822237200000000,  0.191993680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.235812670000000,  0.500000000000000,  0.170650090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.735812670000000,  0.329349910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.235812670000000,  0.000000000000000,  0.079349910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.677762800000000,  0.058006320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.264187330000000,  0.329349910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.677762800000000,  0.500000000000000,  0.941993680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.235812670000000,  0.920650090000000 ]    mass: 15.999400    reduced_to: 29  - 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