# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cb9da34-b2b0-402f-9486-4c2c9d488a9f/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 UO3 / Pm-3m (221) / materials id 375](https://mdr.nims.go.jp/datasets/42241e5b-b0b5-4ec9-b1d8-c21c76cbf653)

## 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: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.127711450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.127711450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.127711450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: U  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.242264996503086,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.242264996503086,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.242264996503086 ] # c*unit_cell:  lattice:  - [     4.127711450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.127711450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.127711450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: U  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 4supercell:  lattice:  - [    12.383134349999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.383134349999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.383134349999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: U  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 238.028910    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -0.633928720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -7.488529980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.633928720000000 ]- # 2 (O)  - [ -7.488529980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.633928720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.633928720000000 ]- # 3 (O)  - [ -0.633928720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.633928720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -7.488529980000000 ]- # 4 (U)  - [  8.756387419999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.756387419999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.756387419999999 ]dielectric_constant:  - [  6.380748940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.380748940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.380748940000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0273572500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013666200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013350600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006900400000000,  0.0000701700000000,  0.0000000000000000 ]  - [   0.0002336300000000,  0.0007748200000000,  0.0000000000000000 ]  - [   0.0002296500000000, -0.0007638000000000,  0.0000000000000000 ]  - [  -0.0006900400000000, -0.0000701700000000,  0.0000000000000000 ]  - [   0.0002336300000000, -0.0007748200000000,  0.0000000000000000 ]  - [   0.0002296500000000,  0.0007638000000000,  0.0000000000000000 ]  - [  -0.0002418400000000,  0.0000000000000000,  0.0000044200000000 ]  - [   0.0000475000000000,  0.0000000000000000,  0.0000783000000000 ]  - [   0.0000486900000000,  0.0000000000000000, -0.0000762700000000 ]  - [   0.0000398100000000,  0.0000014200000000,  0.0000006400000000 ]  - [   0.0000144700000000,  0.0001077400000000,  0.0000185600000000 ]  - [   0.0000150400000000, -0.0000905100000000, -0.0000183200000000 ]  - 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