# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7eac86ec-28fa-4fef-a5c7-ea60ec588505/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 Li4UO5 / I4/m (87) / materials id 561623](https://mdr.nims.go.jp/datasets/24f27755-4bbf-4cc4-92e4-cf9ce92ed68f)

## 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:  - [    -3.337397990000000,     3.337398300000000,     2.200202825000000 ] # a  - [     3.337397990000000,    -3.337398300000000,     2.200202825000000 ] # b  - [     3.337398300000000,     3.337397990000000,    -2.200202825000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.416090000000000,  0.814489400000000,  0.230579400000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.814489400000000,  0.583910000000000,  0.398399400000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.583910000000000,  0.185510600000000,  0.769420600000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.185510600000000,  0.416090000000000,  0.601600600000000 ]    mass: 6.941000  - symbol: U  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: O  # 6    coordinates: [  0.711219720000000,  0.910648280000000,  0.621868000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.288780280000000,  0.089351720000000,  0.378132000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.089351720000000,  0.711219720000000,  0.800571440000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.910648280000000,  0.288780280000000,  0.199428560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000006958020,     0.149817306259694,     0.227251776208405 ] # a*  - [     0.149817306259694,    -0.000000006958020,     0.227251776208405 ] # b*  - [     0.149817313217714,     0.149817299301674,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.674796290000000,    -0.000000310000000,     0.000000000000000 ] # a  - [     0.000000310000000,     6.674796290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.400405650000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.814489400000000,  0.416090000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.083910000000000,  0.314489400000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.185510600000000,  0.583910000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.916090000000000,  0.685510600000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.314489400000000,  0.916090000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.583910000000000,  0.814489400000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.685510600000000,  0.083910000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.416090000000000,  0.185510600000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.910648280000000,  0.711219720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.089351720000000,  0.288780280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.211219720000000,  0.589351720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.788780280000000,  0.410648280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.410648280000000,  0.211219720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 17    coordinates: [  0.589351720000000,  0.788780280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 18    coordinates: [  0.711219720000000,  0.089351720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.288780280000000,  0.910648280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15supercell:  lattice:  - [     6.674796290000000,    -0.000000310000000,     0.000000000000000 ] # a  - [     0.000000310000000,     6.674796290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.800811299999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.814489400000000,  0.416090000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.814489400000000,  0.416090000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.083910000000000,  0.314489400000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.083910000000000,  0.314489400000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.185510600000000,  0.583910000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.185510600000000,  0.583910000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.916090000000000,  0.685510600000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.916090000000000,  0.685510600000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.314489400000000,  0.916090000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.314489400000000,  0.916090000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.583910000000000,  0.814489400000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.583910000000000,  0.814489400000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.685510600000000,  0.083910000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.685510600000000,  0.083910000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.416090000000000,  0.185510600000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.416090000000000,  0.185510600000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: U  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: U  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: U  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: U  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.910648280000000,  0.711219720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.910648280000000,  0.711219720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.089351720000000,  0.288780280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.089351720000000,  0.288780280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.211219720000000,  0.589351720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.211219720000000,  0.589351720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.788780280000000,  0.410648280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.788780280000000,  0.410648280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.410648280000000,  0.211219720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.410648280000000,  0.211219720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 33    coordinates: [  0.589351720000000,  0.788780280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.589351720000000,  0.788780280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 35    coordinates: [  0.711219720000000,  0.089351720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.711219720000000,  0.089351720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.288780280000000,  0.910648280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.288780280000000,  0.910648280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29born_effective_charge:- # 1 (Li)  - [  1.002934220000000, -0.093951420000000, -0.000000000000000 ]  - [ -0.149712580000000,  1.379148160000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.048305050000000 ]- # 2 (Li)  - [  1.379148160000000,  0.149712580000000,  0.000000000000000 ]  - [  0.093951420000000,  1.002934220000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.048305050000000 ]- # 3 (Li)  - [  1.002934220000000, -0.093951420000000, -0.000000000000000 ]  - [ -0.149712580000000,  1.379148160000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.048305050000000 ]- # 4 (Li)  - [  1.379148160000000,  0.149712580000000,  0.000000000000000 ]  - [  0.093951420000000,  1.002934220000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.048305050000000 ]- # 5 (U)  - [  5.480599940000000, -0.102783350000000, -0.000000000000000 ]  - [  0.102783350000000,  5.480599940000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.769919500000000 ]- # 6 (O)  - [ -1.482809460000000, -0.654158720000000, -0.000000000000000 ]  - [ -0.593054620000000, -3.063344020000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.227114530000000 ]- # 7 (O)  - [ -1.482809459999999, -0.654158720000000, -0.000000000000000 ]  - [ -0.593054619999999, -3.063344020000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.227114530000000 ]- # 8 (O)  - [ -3.063344020000000,  0.593054620000000,  0.000000000000000 ]  - [  0.654158719999999, -1.482809460000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.227114530000000 ]- # 9 (O)  - [ -3.063344020000000,  0.593054620000000,  0.000000000000000 ]  - [  0.654158719999999, -1.482809460000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.227114530000000 ]- # 10 (O)  - [ -1.152457730000000,  0.113469220000000,  0.000000000000000 ]  - [ -0.113469220000000, -1.152457730000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -5.054681610000000 ]dielectric_constant:  - [  4.230520970000000,  0.000002710000000,  0.000000000000000 ]  - [ -0.000002710000000,  4.230520970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.533024800000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000004644336,  0.0000000000000000 ]  forces:  - [  -0.0401921700000000,  0.0091793100000000,  0.0000000000000000 ]  - [  -0.0005648600000000, -0.0001066100000000,  0.0000000000000000 ]  - [   0.0014295800000000, -0.0006191300000000,  0.0031697400000000 ]  - [   0.0014295800000000, -0.0006191300000000, -0.0031697400000000 ]  - [   0.0076134800000000,  0.0031100200000000,  0.0000000000000000 ]  - [   0.0005102800000000,  0.0001107300000000,  0.0000000000000000 ]  - 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