# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d6fea40-11db-45f2-aeb8-d858072a201e/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 Na4UO5 / I4/m (87) / materials id 5327](https://mdr.nims.go.jp/datasets/a352c4ba-9034-48a6-95ac-68ef2acbb5a7)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"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,   2 ]primitive_cell:  lattice:  - [    -3.778875925000000,     3.778875925000000,     2.298536120000000 ] # a  - [     3.778875925000000,    -3.778875925000000,     2.298536120000000 ] # b  - [     3.778875925000000,     3.778875925000000,    -2.298536120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.922060440000000,  0.256090470000000,  0.178150910000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.743909530000000,  0.922060440000000,  0.665969970000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.256090470000000,  0.077939560000000,  0.334030030000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.077939560000000,  0.743909530000000,  0.821849090000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Na # 6    coordinates: [  0.195746670000000,  0.400565860000000,  0.596312530000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.804253330000000,  0.599434140000000,  0.403687470000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.400565860000000,  0.804253330000000,  0.204819190000000 ]    mass: 22.989769  - symbol: Na # 9    coordinates: [  0.599434140000000,  0.195746670000000,  0.795180810000000 ]    mass: 22.989769  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.132314479205877,     0.217529755416678 ] # a*  - [     0.132314479205877,     0.000000000000000,     0.217529755416678 ] # b*  - [     0.132314479205877,     0.132314479205877,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.557751850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.557751850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.597072240000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.756090470000000,  0.422060440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.922060440000000,  0.743909530000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.077939560000000,  0.256090470000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.243909530000000,  0.577939560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.256090470000000,  0.922060440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.422060440000000,  0.243909530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 8    coordinates: [  0.577939560000000,  0.756090470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 9    coordinates: [  0.743909530000000,  0.077939560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: Na # 11    coordinates: [  0.900565860000000,  0.695746670000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.099434140000000,  0.304253330000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.804253330000000,  0.400565860000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.195746670000000,  0.599434140000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.400565860000000,  0.195746670000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 16    coordinates: [  0.599434140000000,  0.804253330000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 17    coordinates: [  0.304253330000000,  0.900565860000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 18    coordinates: [  0.695746670000000,  0.099434140000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: U  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 19  - symbol: U  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 19supercell:  lattice:  - [     7.557751850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.557751850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.194144480000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.756090470000000,  0.422060440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.756090470000000,  0.422060440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.922060440000000,  0.743909530000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.922060440000000,  0.743909530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.077939560000000,  0.256090470000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.077939560000000,  0.256090470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.243909530000000,  0.577939560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.243909530000000,  0.577939560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.256090470000000,  0.922060440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.256090470000000,  0.922060440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.422060440000000,  0.243909530000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.422060440000000,  0.243909530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 15    coordinates: [  0.577939560000000,  0.756090470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.577939560000000,  0.756090470000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 17    coordinates: [  0.743909530000000,  0.077939560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.743909530000000,  0.077939560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Na # 21    coordinates: [  0.900565860000000,  0.695746670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.900565860000000,  0.695746670000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 23    coordinates: [  0.099434140000000,  0.304253330000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.099434140000000,  0.304253330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 25    coordinates: [  0.804253330000000,  0.400565860000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.804253330000000,  0.400565860000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.195746670000000,  0.599434140000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.195746670000000,  0.599434140000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 29    coordinates: [  0.400565860000000,  0.195746670000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 30    coordinates: [  0.400565860000000,  0.195746670000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 31    coordinates: [  0.599434140000000,  0.804253330000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 32    coordinates: [  0.599434140000000,  0.804253330000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 33    coordinates: [  0.304253330000000,  0.900565860000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 34    coordinates: [  0.304253330000000,  0.900565860000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 35    coordinates: [  0.695746670000000,  0.099434140000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 36    coordinates: [  0.695746670000000,  0.099434140000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: U  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 37born_effective_charge:- # 1 (O)  - [ -2.933748990000000,  0.635454320000000, -0.000000000000000 ]  - [  0.643213950000000, -1.261596910000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.090370800000000 ]- # 2 (O)  - [ -1.261596910000000, -0.643213950000000, -0.000000000000000 ]  - [ -0.635454320000000, -2.933748990000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.090370800000000 ]- # 3 (O)  - [ -1.261596910000000, -0.643213950000000, -0.000000000000000 ]  - [ -0.635454320000000, -2.933748990000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.090370800000000 ]- # 4 (O)  - [ -2.933748990000000,  0.635454320000000, -0.000000000000000 ]  - [  0.643213950000000, -1.261596910000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.090370800000000 ]- # 5 (O)  - [ -0.902126280000000,  0.068129450000000,  0.000000000000000 ]  - [ -0.068129450000000, -0.902126280000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -5.000867500000000 ]- # 6 (Na)  - [  1.235140340000000,  0.155538690000000,  0.000000000000000 ]  - [  0.141223910000000,  0.972966090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.979717410000000 ]- # 7 (Na)  - [  1.235140340000000,  0.155538690000000,  0.000000000000000 ]  - [  0.141223910000000,  0.972966090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.979717410000000 ]- # 8 (Na)  - [  0.972966090000000, -0.141223910000000, -0.000000000000000 ]  - [ -0.155538690000000,  1.235140340000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.979717410000000 ]- # 9 (Na)  - [  0.972966090000000, -0.141223910000000, -0.000000000000000 ]  - [ -0.155538690000000,  1.235140340000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.979717410000000 ]- # 10 (U)  - [  4.876605220000000, -0.081239760000000, -0.000000000000000 ]  - [  0.081239760000000,  4.876605220000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.443481060000000 ]dielectric_constant:  - [  3.381972650000000, -0.000000160000000,  0.000000000000000 ]  - [  0.000000160000000,  3.381972650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.757671850000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1661892300000000,  0.0327689200000000,  0.0000000000000000 ]  - [  -0.0059555100000000,  0.0016992500000000,  0.0000000000000000 ]  - [   0.0006416000000000,  0.0043291000000000, -0.0030095500000000 ]  - [   0.0006416000000000,  0.0043291000000000,  0.0030095500000000 ]  - [   0.0038665200000000, -0.0043465700000000, -0.0039111200000000 ]  - [   0.0038665200000000, -0.0043465700000000,  0.0039111200000000 ]  - 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