# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86b2aaf2-a3c8-4881-ac00-fde52b9ccc51/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 LaOF / P4/nmm (129) / materials id 7100](https://mdr.nims.go.jp/datasets/e2e519ff-edf9-4708-aef3-05262023a848)

## 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:  - [     4.037272119999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.037272119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.773420520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.716168660000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.283831340000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.247691998526966,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.247691998526966,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.173207545948862 ] # c*unit_cell:  lattice:  - [     4.037272120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.037272120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.773420520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.716168660000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.283831340000000 ]    mass: 138.905470    reduced_to: 6supercell:  lattice:  - [    12.111816359999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.111816359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.546841040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: La # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.358084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.858084330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 91    coordinates: [  0.166666666666667,  0.000000000000000,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 93    coordinates: [  0.833333333333333,  0.000000000000000,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 94    coordinates: [  0.166666666666667,  0.333333333333333,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 95    coordinates: [  0.500000000000000,  0.333333333333333,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 96    coordinates: [  0.833333333333333,  0.333333333333333,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 97    coordinates: [  0.166666666666667,  0.666666666666667,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 98    coordinates: [  0.500000000000000,  0.666666666666667,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 99    coordinates: [  0.833333333333333,  0.666666666666667,  0.141915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.641915670000000 ]    mass: 138.905470    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -2.828703940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.828703940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.818094890000000 ]- # 2 (O)  - [ -2.828703940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.828703940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.818094890000000 ]- # 3 (F)  - [ -1.301537230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.301537230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.801558510000000 ]- # 4 (F)  - [ -1.301537230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.301537230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.801558510000000 ]- # 5 (La)  - [  4.130241160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.130241160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.619653400000000 ]- # 6 (La)  - [  4.130241160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.130241160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.619653400000001 ]dielectric_constant:  - [  3.783356150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.783356150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.353406200000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0982420800000000,  0.0000000000000000, -0.0009425200000000 ]  - 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