# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ced3c79-9178-4807-872f-76043fe1e5a8/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 LaBrO / P4/nmm (129) / materials id 23023](https://mdr.nims.go.jp/datasets/021a684b-5658-473b-8569-5294e8523304)

## 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:  - [     4.110257660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.110257660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.348269490000000 ] # 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: Br # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.636086270000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.363913730000000 ]    mass: 79.904000  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.837955230000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.162044770000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.243293750105194,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.243293750105194,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136086462446820 ] # c*unit_cell:  lattice:  - [     4.110257660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.110257660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.348269490000000 ] # 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: Br # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.636086270000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.363913730000000 ]    mass: 79.904000    reduced_to: 4  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.837955230000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.162044770000000 ]    mass: 138.905470    reduced_to: 6supercell:  lattice:  - [    12.330772980000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.330772980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.696538980000000 ] # 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: Br # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.318043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.818043135000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.181956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.681956865000000 ]    mass: 79.904000    reduced_to: 55  - symbol: La # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.418977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.918977615000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 91    coordinates: [  0.166666666666667,  0.000000000000000,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 93    coordinates: [  0.833333333333333,  0.000000000000000,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 94    coordinates: [  0.166666666666667,  0.333333333333333,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 95    coordinates: [  0.500000000000000,  0.333333333333333,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 96    coordinates: [  0.833333333333333,  0.333333333333333,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 97    coordinates: [  0.166666666666667,  0.666666666666667,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 98    coordinates: [  0.500000000000000,  0.666666666666667,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 99    coordinates: [  0.833333333333333,  0.666666666666667,  0.081022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.581022385000000 ]    mass: 138.905470    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -3.037372980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.037372980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.425198090000000 ]- # 2 (O)  - [ -3.037372980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.037372980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.425198090000000 ]- # 3 (Br)  - [ -1.357637710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.357637710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.047564950000000 ]- # 4 (Br)  - [ -1.357637710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.357637710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.047564950000000 ]- # 5 (La)  - [  4.395010700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.395010700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.472763040000000 ]- # 6 (La)  - [  4.395010700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.395010700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.472763040000000 ]dielectric_constant:  - [  4.922071540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.922071540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.498169030000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0911637400000000,  0.0000000000000000, -0.0007964800000000 ]  - 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