# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e35972e7-6cee-4ded-879e-7172fe57dc8c/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 LaClO / P4/nmm (129) / materials id 23025](https://mdr.nims.go.jp/datasets/14e14c4f-6223-4da5-9763-131fda8d04d6)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.070518020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.070518020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.839806940000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.630385580000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.369614420000000 ]    mass: 35.453000  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.823472280000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.176527720000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.245668977532250,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.245668977532250,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.146202957009193 ] # c*unit_cell:  lattice:  - [     4.070518020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.070518020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.839806940000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.630385580000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.369614420000000 ]    mass: 35.453000    reduced_to: 4  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.823472280000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.176527720000000 ]    mass: 138.905470    reduced_to: 6supercell:  lattice:  - [    12.211554059999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.211554059999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.679613880000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: Cl # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.315192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.815192790000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.184807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.684807210000000 ]    mass: 35.453000    reduced_to: 55  - symbol: La # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.411736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.911736140000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 91    coordinates: [  0.166666666666667,  0.000000000000000,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 93    coordinates: [  0.833333333333333,  0.000000000000000,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 94    coordinates: [  0.166666666666667,  0.333333333333333,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 95    coordinates: [  0.500000000000000,  0.333333333333333,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 96    coordinates: [  0.833333333333333,  0.333333333333333,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 97    coordinates: [  0.166666666666667,  0.666666666666667,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 98    coordinates: [  0.500000000000000,  0.666666666666667,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 99    coordinates: [  0.833333333333333,  0.666666666666667,  0.088263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.588263860000000 ]    mass: 138.905470    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -2.988831940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.988831940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.144763730000000 ]- # 2 (O)  - [ -2.988831940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.988831940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.144763730000000 ]- # 3 (Cl)  - [ -1.342245480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.342245480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.299341950000000 ]- # 4 (Cl)  - [ -1.342245480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.342245480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.299341950000000 ]- # 5 (La)  - [  4.331077420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.331077420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.444105680000000 ]- # 6 (La)  - [  4.331077420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.331077420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.444105680000001 ]dielectric_constant:  - [  4.517991550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.517991550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.149898810000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0969500100000000,  0.0000000000000000, -0.0008363200000000 ]  - 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