# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d3e1ec3-457f-485a-954b-7e7ca5410942/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 Rb2UO4 / I4/mmm (139) / materials id 7726](https://mdr.nims.go.jp/datasets/d5d02740-555c-4043-b225-621c12314206)

## 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/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.166994590000000,     2.166994590000000,     7.007171470000000 ] # a  - [     2.166994590000000,    -2.166994590000000,     7.007171470000000 ] # b  - [     2.166994590000000,     2.166994590000000,    -7.007171470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.138569660000000,  0.138569660000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.861430340000000,  0.861430340000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Rb # 5    coordinates: [  0.653735180000000,  0.653735180000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.346264820000000,  0.346264820000000,  0.000000000000000 ]    mass: 85.467800  - symbol: U  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.230734309309005,     0.071355468057356 ] # a*  - [     0.230734309309005,     0.000000000000000,     0.071355468057356 ] # b*  - [     0.230734309309005,     0.230734309309005,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.333989180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.333989180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.014342940000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.138569660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.361430340000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.638569660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.861430340000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Rb # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.153735180000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.346264820000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.653735180000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.846264820000000 ]    mass: 85.467800    reduced_to: 10  - symbol: U  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 13  - symbol: U  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 13supercell:  lattice:  - [    13.001967539999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.001967539999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.014342940000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.138569660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.361430340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.361430340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.361430340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.361430340000000 ]    mass: 15.999400    reduced_to: 28  - 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symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - 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