# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d247bcc8-9a4c-40ae-93b8-70f594eeb1e4/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 Li2O / Fm-3m (225) / materials id 1960](https://mdr.nims.go.jp/datasets/48e44fc4-465b-471f-af63-83589cfc2e7a)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.288601150000000,     2.288601150000000 ] # a  - [     2.288601150000000,     0.000000000000000,     2.288601150000000 ] # b  - [     2.288601150000000,     2.288601150000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  reciprocal_lattice: # without 2pi  - [    -0.218474066571189,     0.218474066571189,     0.218474066571189 ] # a*  - [     0.218474066571189,    -0.218474066571189,     0.218474066571189 ] # b*  - [     0.218474066571189,     0.218474066571189,    -0.218474066571189 ] # c*unit_cell:  lattice:  - [     4.577202300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.577202300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.577202300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6supercell:  lattice:  - [     9.154404599999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.154404599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.154404599999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  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: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Li # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 41    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 42    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 43    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 44    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 45    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 47    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 48    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 49    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 50    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 51    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 52    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 54    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 55    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 56    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 65    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 66    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 67    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 68    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 69    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 70    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 71    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 72    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 73    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 74    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 75    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 77    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 78    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 79    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 81    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 82    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 83    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 84    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 85    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 86    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 87    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 88    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 89    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 90    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 91    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 92    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 93    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 94    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 95    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 96    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 41born_effective_charge:- # 1 (O)  - [ -1.791082170000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.791082170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.791082170000000 ]- # 2 (Li)  - [  0.895541090000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.895541090000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.895541090000000 ]- # 3 (Li)  - [  0.895541090000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.895541090000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.895541090000000 ]dielectric_constant:  - [  2.950096460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.950096460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.950096460000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0931495500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0046773400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0024917700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0028725300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0024917700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0028725300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008077800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008518900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0039291100000000, -0.0000147800000000, -0.0000147800000000 ]  - [   0.0023885800000000, -0.0000066000000000, -0.0000066000000000 ]  - [  -0.0039291100000000,  0.0000147800000000, -0.0000147800000000 ]  - [   0.0023885800000000,  0.0000066000000000, -0.0000066000000000 ]  - [  -0.0039291100000000, -0.0000147800000000,  0.0000147800000000 ]  - [   0.0023885800000000, -0.0000066000000000,  0.0000066000000000 ]  - [  -0.0039291100000000,  0.0000147800000000,  0.0000147800000000 ]  - [   0.0023885800000000,  0.0000066000000000,  0.0000066000000000 ]  - [   0.0046283800000000,  0.0000000000000000,  0.0071829700000000 ]  - [   0.0046234100000000,  0.0000000000000000, -0.0071406200000000 ]  - [  -0.0000518400000000,  0.0000000000000000,  0.0008891200000000 ]  - [  -0.0000288100000000,  0.0000000000000000, -0.0008860800000000 ]  - [   0.0046283800000000,  0.0000000000000000, -0.0071829700000000 ]  - [   0.0046234100000000,  0.0000000000000000,  0.0071406200000000 ]  - [  -0.0000518400000000,  0.0000000000000000, -0.0008891200000000 ]  - 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