# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b14970b-4ed5-4028-ba81-44549bdd070d/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 Na4UC3O11 / P-3c1 (165) / materials id 6046](https://mdr.nims.go.jp/datasets/d0701127-c62e-4728-8bfa-6a681423d458)

## 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: "P-3c1"  number: 165  Hall_symbol: "-P 3 2\"c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.322475790000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.661237880000000,     8.073500859999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.967433489999999 ] # c  points:  - symbol: C  # 1    coordinates: [  0.076709530000000,  0.747243710000000,  0.128194830000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.670534170000000,  0.923290470000000,  0.128194830000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.252756290000000,  0.329465830000000,  0.128194830000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.923290470000000,  0.670534170000000,  0.371805170000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.329465830000000,  0.252756290000000,  0.371805170000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.747243710000000,  0.076709530000000,  0.371805170000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.923290470000000,  0.252756290000000,  0.871805170000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.329465830000000,  0.076709530000000,  0.871805170000000 ]    mass: 12.010700  - symbol: C  # 9    coordinates: [  0.747243710000000,  0.670534170000000,  0.871805170000000 ]    mass: 12.010700  - symbol: C  # 10    coordinates: [  0.076709530000000,  0.329465830000000,  0.628194830000000 ]    mass: 12.010700  - symbol: C  # 11    coordinates: [  0.670534170000000,  0.747243710000000,  0.628194830000000 ]    mass: 12.010700  - symbol: C  # 12    coordinates: [  0.252756290000000,  0.923290470000000,  0.628194830000000 ]    mass: 12.010700  - symbol: O  # 13    coordinates: [  0.143730730000000,  0.377317520000000,  0.142299990000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.233586780000000,  0.856269270000000,  0.142299990000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.622682480000000,  0.766413220000000,  0.142299990000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.856269270000000,  0.233586780000000,  0.357700010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.766413220000000,  0.622682480000000,  0.357700010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.377317520000000,  0.143730730000000,  0.357700010000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.856269270000000,  0.622682480000000,  0.857700010000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.766413220000000,  0.143730730000000,  0.857700010000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.377317520000000,  0.233586780000000,  0.857700010000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.143730730000000,  0.766413220000000,  0.642299990000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.233586780000000,  0.377317520000000,  0.642299990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.622682480000000,  0.856269270000000,  0.642299990000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.047815350000000,  0.595363590000000,  0.118903580000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.547548230000000,  0.952184650000000,  0.118903580000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.404636410000000,  0.452451770000000,  0.118903580000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.952184650000000,  0.547548230000000,  0.381096420000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.452451770000000,  0.404636410000000,  0.381096420000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.595363590000000,  0.047815350000000,  0.381096420000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.952184650000000,  0.404636410000000,  0.881096420000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.452451770000000,  0.047815350000000,  0.881096420000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.595363590000000,  0.547548230000000,  0.881096420000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.047815350000000,  0.452451770000000,  0.618903580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.547548230000000,  0.595363590000000,  0.618903580000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.404636410000000,  0.952184650000000,  0.618903580000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.964709360000000,  0.785392940000000,  0.123017430000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.820683580000000,  0.035290640000000,  0.123017430000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.214607060000000,  0.179316420000000,  0.123017430000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.035290640000000,  0.820683580000000,  0.376982570000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.179316420000000,  0.214607060000000,  0.376982570000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.785392940000000,  0.964709360000000,  0.376982570000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.035290640000000,  0.214607060000000,  0.876982570000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.179316420000000,  0.964709360000000,  0.876982570000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.785392940000000,  0.820683580000000,  0.876982570000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.964709360000000,  0.179316420000000,  0.623017430000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.820683580000000,  0.785392940000000,  0.623017430000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.214607060000000,  0.035290640000000,  0.623017430000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.513510300000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.333333330000000,  0.666666670000000,  0.986489700000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.486489700000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.013510300000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.227636660000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.272363340000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.772363340000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.727636660000000 ]    mass: 15.999400  - symbol: Na # 57    coordinates: [  0.870295230000000,  0.308015420000000,  0.124913120000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.437720210000000,  0.129704770000000,  0.124913120000000 ]    mass: 22.989769  - symbol: Na # 59    coordinates: [  0.691984580000000,  0.562279790000000,  0.124913120000000 ]    mass: 22.989769  - symbol: Na # 60    coordinates: [  0.129704770000000,  0.437720210000000,  0.375086880000000 ]    mass: 22.989769  - symbol: Na # 61    coordinates: [  0.562279790000000,  0.691984580000000,  0.375086880000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.308015420000000,  0.870295230000000,  0.375086880000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.129704770000000,  0.691984580000000,  0.875086880000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.562279790000000,  0.870295230000000,  0.875086880000000 ]    mass: 22.989769  - symbol: Na # 65    coordinates: [  0.308015420000000,  0.437720210000000,  0.875086880000000 ]    mass: 22.989769  - symbol: Na # 66    coordinates: [  0.870295230000000,  0.562279790000000,  0.624913120000000 ]    mass: 22.989769  - symbol: Na # 67    coordinates: [  0.437720210000000,  0.308015420000000,  0.624913120000000 ]    mass: 22.989769  - symbol: Na # 68    coordinates: [  0.691984580000000,  0.129704770000000,  0.624913120000000 ]    mass: 22.989769  - symbol: Na # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: U  # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.370641190000000 ]    mass: 238.028910  - symbol: U  # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.129358810000000 ]    mass: 238.028910  - symbol: U  # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.629358810000000 ]    mass: 238.028910  - symbol: U  # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.870641190000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.107267642472472,     0.061931002059865,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.123862004518322,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.077116262117031 ] # c*unit_cell:  lattice:  - [     9.322475790000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.661237880000000,     8.073500859999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.967433489999999 ] # c  points:  - symbol: C  # 1    coordinates: [  0.076709530000000,  0.747243710000000,  0.128194830000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.670534170000000,  0.923290470000000,  0.128194830000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.252756290000000,  0.329465830000000,  0.128194830000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.923290470000000,  0.670534170000000,  0.371805170000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.329465830000000,  0.252756290000000,  0.371805170000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.747243710000000,  0.076709530000000,  0.371805170000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.923290470000000,  0.252756290000000,  0.871805170000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.329465830000000,  0.076709530000000,  0.871805170000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 9    coordinates: [  0.747243710000000,  0.670534170000000,  0.871805170000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 10    coordinates: [  0.076709530000000,  0.329465830000000,  0.628194830000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 11    coordinates: [  0.670534170000000,  0.747243710000000,  0.628194830000000 ]    mass: 12.010700    reduced_to: 11  - symbol: C  # 12    coordinates: [  0.252756290000000,  0.923290470000000,  0.628194830000000 ]    mass: 12.010700    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.143730730000000,  0.377317520000000,  0.142299990000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.233586780000000,  0.856269270000000,  0.142299990000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.622682480000000,  0.766413220000000,  0.142299990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.856269270000000,  0.233586780000000,  0.357700010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.766413220000000,  0.622682480000000,  0.357700010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.377317520000000,  0.143730730000000,  0.357700010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.856269270000000,  0.622682480000000,  0.857700010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.766413220000000,  0.143730730000000,  0.857700010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.377317520000000,  0.233586780000000,  0.857700010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.143730730000000,  0.766413220000000,  0.642299990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.233586780000000,  0.377317520000000,  0.642299990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.622682480000000,  0.856269270000000,  0.642299990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.047815350000000,  0.595363590000000,  0.118903580000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.547548230000000,  0.952184650000000,  0.118903580000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.404636410000000,  0.452451770000000,  0.118903580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.952184650000000,  0.547548230000000,  0.381096420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.452451770000000,  0.404636410000000,  0.381096420000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.595363590000000,  0.047815350000000,  0.381096420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.952184650000000,  0.404636410000000,  0.881096420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.452451770000000,  0.047815350000000,  0.881096420000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.595363590000000,  0.547548230000000,  0.881096420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.047815350000000,  0.452451770000000,  0.618903580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.547548230000000,  0.595363590000000,  0.618903580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.404636410000000,  0.952184650000000,  0.618903580000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.964709360000000,  0.785392940000000,  0.123017430000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.820683580000000,  0.035290640000000,  0.123017430000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.214607060000000,  0.179316420000000,  0.123017430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.035290640000000,  0.820683580000000,  0.376982570000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.179316420000000,  0.214607060000000,  0.376982570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.785392940000000,  0.964709360000000,  0.376982570000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.035290640000000,  0.214607060000000,  0.876982570000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.179316420000000,  0.964709360000000,  0.876982570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.785392940000000,  0.820683580000000,  0.876982570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.964709360000000,  0.179316420000000,  0.623017430000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.820683580000000,  0.785392940000000,  0.623017430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.214607060000000,  0.035290640000000,  0.623017430000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.513510300000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.333333330000000,  0.666666670000000,  0.986489700000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.486489700000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.013510300000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.227636660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.272363340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.772363340000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.727636660000000 ]    mass: 15.999400    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.870295230000000,  0.308015420000000,  0.124913120000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.437720210000000,  0.129704770000000,  0.124913120000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.691984580000000,  0.562279790000000,  0.124913120000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.129704770000000,  0.437720210000000,  0.375086880000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.562279790000000,  0.691984580000000,  0.375086880000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.308015420000000,  0.870295230000000,  0.375086880000000 ]    mass: 22.989769    reduced_to: 62  - symbol: Na # 63    coordinates: [  0.129704770000000,  0.691984580000000,  0.875086880000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.562279790000000,  0.870295230000000,  0.875086880000000 ]    mass: 22.989769    reduced_to: 64  - symbol: Na # 65    coordinates: [  0.308015420000000,  0.437720210000000,  0.875086880000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.870295230000000,  0.562279790000000,  0.624913120000000 ]    mass: 22.989769    reduced_to: 66  - symbol: Na # 67    coordinates: [  0.437720210000000,  0.308015420000000,  0.624913120000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.691984580000000,  0.129704770000000,  0.624913120000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Na # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 71  - symbol: Na # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 72  - symbol: U  # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.370641190000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.129358810000000 ]    mass: 238.028910    reduced_to: 74  - symbol: U  # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.629358810000000 ]    mass: 238.028910    reduced_to: 75  - symbol: U  # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.870641190000000 ]    mass: 238.028910    reduced_to: 76supercell:  lattice:  - 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