# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e1d0970-4de5-4f96-a6f2-c9ed964e514e/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 7714](https://mdr.nims.go.jp/datasets/90c76420-9ba7-4461-bc2e-fa8733b7cbf4)

## 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:  - [    -3.337440165000000,     3.337440155000000,     2.200121390000000 ] # a  - [     3.337440165000000,    -3.337440155000000,     2.200121390000000 ] # b  - [     3.337440155000000,     3.337440165000000,    -2.200121390000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.814480880000000,  0.416112780000000,  0.230593660000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.185519120000000,  0.583887220000000,  0.769406340000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.416112780000000,  0.185519120000000,  0.601631900000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.583887220000000,  0.814480880000000,  0.398368100000000 ]    mass: 6.941000  - symbol: O  # 5    coordinates: [  0.910699180000000,  0.711211160000000,  0.621910340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.711211160000000,  0.089300820000000,  0.800511980000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.089300820000000,  0.288788840000000,  0.378089660000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.288788840000000,  0.910699180000000,  0.199488020000000 ]    mass: 15.999400  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [    -0.000000000224447,     0.149815420211160,     0.227260187675372 ] # a*  - [     0.149815420211160,     0.000000000224447,     0.227260187675372 ] # b*  - [     0.149815419986713,     0.149815420435606,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.674880320000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     6.674880320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.400242780000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.916112780000000,  0.314480880000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.083887220000000,  0.685519120000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.185519120000000,  0.416112780000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.814480880000000,  0.583887220000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.416112780000000,  0.814480880000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.583887220000000,  0.185519120000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.685519120000000,  0.916112780000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.314480880000000,  0.083887220000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.211211160000000,  0.410699180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.089300820000000,  0.711211160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.788788840000000,  0.589300820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.910699180000000,  0.288788840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.711211160000000,  0.910699180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.589300820000000,  0.211211160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 17    coordinates: [  0.288788840000000,  0.089300820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 18    coordinates: [  0.410699180000000,  0.788788840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - 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:  - [     6.674880320000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     6.674880320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.800485560000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.916112780000000,  0.314480880000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.916112780000000,  0.314480880000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.083887220000000,  0.685519120000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.083887220000000,  0.685519120000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.185519120000000,  0.416112780000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.185519120000000,  0.416112780000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.814480880000000,  0.583887220000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.814480880000000,  0.583887220000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.416112780000000,  0.814480880000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.416112780000000,  0.814480880000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.583887220000000,  0.185519120000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.583887220000000,  0.185519120000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.685519120000000,  0.916112780000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.685519120000000,  0.916112780000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.314480880000000,  0.083887220000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.314480880000000,  0.083887220000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.211211160000000,  0.410699180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.211211160000000,  0.410699180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.089300820000000,  0.711211160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.089300820000000,  0.711211160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.788788840000000,  0.589300820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.788788840000000,  0.589300820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.910699180000000,  0.288788840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.910699180000000,  0.288788840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.711211160000000,  0.910699180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.711211160000000,  0.910699180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 29    coordinates: [  0.589300820000000,  0.211211160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.589300820000000,  0.211211160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 33    coordinates: [  0.288788840000000,  0.089300820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.288788840000000,  0.089300820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 35    coordinates: [  0.410699180000000,  0.788788840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.410699180000000,  0.788788840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - 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 (Li)  - [  1.379060280000000, -0.149672980000000,  0.000000000000000 ]  - [ -0.093933450000000,  1.003013680000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.048332590000000 ]- # 2 (Li)  - [  1.379060280000000, -0.149672980000000,  0.000000000000000 ]  - [ -0.093933450000000,  1.003013680000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.048332590000000 ]- # 3 (Li)  - [  1.003013680000000,  0.093933450000000,  0.000000000000000 ]  - [  0.149672980000000,  1.379060280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.048332590000000 ]- # 4 (Li)  - [  1.003013680000000,  0.093933450000000,  0.000000000000000 ]  - [  0.149672980000000,  1.379060280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.048332590000000 ]- # 5 (O)  - [ -3.063500500000000, -0.592756780000000, -0.000000000000000 ]  - [ -0.653894840000000, -1.482600470000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.227095970000000 ]- # 6 (O)  - [ -1.482600470000000,  0.653894840000000,  0.000000000000000 ]  - [  0.592756780000000, -3.063500500000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.227095970000000 ]- # 7 (O)  - [ -1.152263330000000, -0.113353860000000,  0.000000000000000 ]  - [  0.113353860000000, -1.152263340000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -5.054508730000000 ]- # 8 (O)  - [ -3.063500500000000, -0.592756780000001, -0.000000000000000 ]  - [ -0.653894840000000, -1.482600470000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.227095970000000 ]- # 9 (O)  - [ -1.482600470000000,  0.653894840000000,  0.000000000000000 ]  - [  0.592756780000000, -3.063500500000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.227095970000000 ]- # 10 (U)  - [  5.480317360000000,  0.102556810000000, -0.000000000000000 ]  - [ -0.102556810000000,  5.480317360000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.769562240000000 ]dielectric_constant:  - [  4.230332370000000, -0.000004240000000,  0.000000000000000 ]  - [  0.000004240000000,  4.230332370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.532660380000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000149815,  0.0000000000000000 ]  forces:  - [  -0.0291435100000000,  0.0092327800000000,  0.0000000000000000 ]  - [  -0.0000367700000000,  0.0003073700000000,  0.0000000000000000 ]  - [  -0.0000719700000000,  0.0026590900000000,  0.0000000000000000 ]  - [   0.0001101100000000, -0.0003043600000000,  0.0000000000000000 ]  - [   0.0010033600000000,  0.0005104400000000, -0.0027988700000000 ]  - [   0.0010033600000000,  0.0005104400000000,  0.0027988700000000 ]  - 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