# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddde1c85-a87a-4d0b-b288-aa7f63920c25/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 LiLa2HO3 / Immm (71) / materials id 24148](https://mdr.nims.go.jp/datasets/be3d155f-5f81-4019-ae50-7c6b5f9ddc43)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 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:  - [    -1.766137120000000,     1.869446575000000,     6.384117760000000 ] # a  - [     1.766137120000000,    -1.869446575000000,     6.384117760000000 ] # b  - [     1.766137120000000,     1.869446575000000,    -6.384117760000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.823895450000000,  0.823895450000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.176104550000000,  0.176104550000000,  0.000000000000000 ]    mass: 15.999400  - symbol: La # 6    coordinates: [  0.363596730000000,  0.363596730000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.636403270000000,  0.636403270000000,  0.000000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.267458833371582,     0.078319357317118 ] # a*  - [     0.283103726396963,     0.000000000000000,     0.078319357317118 ] # b*  - [     0.283103726396963,     0.267458833371582,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.532274240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.738893150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.768235519999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.823895450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.676104550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.323895450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.176104550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: La # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.863596730000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.636403270000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.363596730000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.136403270000000 ]    mass: 138.905470    reduced_to: 12supercell:  lattice:  - [    10.596822720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.216679450000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.768235519999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.823895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.676104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.323895450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.176104550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: La # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.863596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.636403270000000 ]    mass: 138.905470    reduced_to: 100  - symbol: La # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.363596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.363596730000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.363596730000000 ]    mass: 138.905470    reduced_to: 91  - 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