# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b642c28a-0655-4d95-9e8a-ca3d83ba8b6e/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 La3Br6N / Pbca (61) / materials id 29197](https://mdr.nims.go.jp/datasets/74497601-e801-437b-bc76-76ceba6def8a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.101497840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.730479780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.045034699999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.548287270000000,  0.091055300000000,  0.940058690000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.048287270000000,  0.408944700000000,  0.059941310000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.451712730000000,  0.591055300000000,  0.559941310000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.951712730000000,  0.908944700000000,  0.440058690000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.451712730000000,  0.908944700000000,  0.059941310000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.951712730000000,  0.591055300000000,  0.940058690000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.548287270000000,  0.408944700000000,  0.440058690000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.048287270000000,  0.091055300000000,  0.559941310000000 ]    mass: 14.006700  - symbol: Br # 9    coordinates: [  0.256678630000000,  0.782912020000000,  0.453382230000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.756678630000000,  0.717087980000000,  0.546617770000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.743321370000000,  0.282912020000000,  0.046617770000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.243321370000000,  0.217087980000000,  0.953382230000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.743321370000000,  0.217087980000000,  0.546617770000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.243321370000000,  0.282912020000000,  0.453382230000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.256678630000000,  0.717087980000000,  0.953382230000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.756678630000000,  0.782912020000000,  0.046617770000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.369664940000000,  0.062654230000000,  0.338262570000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.869664940000000,  0.437345770000000,  0.661737430000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.630335060000000,  0.562654230000000,  0.161737430000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.130335060000000,  0.937345770000000,  0.838262570000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.630335060000000,  0.937345770000000,  0.661737430000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.130335060000000,  0.562654230000000,  0.338262570000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.369664940000000,  0.437345770000000,  0.838262570000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.869664940000000,  0.062654230000000,  0.161737430000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.104649050000000,  0.914797970000000,  0.274340330000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.604649050000000,  0.585202030000000,  0.725659670000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.895350950000000,  0.414797970000000,  0.225659670000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.395350950000000,  0.085202030000000,  0.774340330000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.895350950000000,  0.085202030000000,  0.725659670000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.395350950000000,  0.414797970000000,  0.274340330000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.104649050000000,  0.585202030000000,  0.774340330000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.604649050000000,  0.914797970000000,  0.225659670000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.640515510000000,  0.969119480000000,  0.445648680000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.140515510000000,  0.530880520000000,  0.554351320000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.359484490000000,  0.469119480000000,  0.054351320000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.859484490000000,  0.030880520000000,  0.945648680000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.359484490000000,  0.030880520000000,  0.554351320000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.859484490000000,  0.469119480000000,  0.445648680000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.640515510000000,  0.530880520000000,  0.945648680000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.140515510000000,  0.969119480000000,  0.054351320000000 ]    mass: 79.904000  - symbol: Br # 41    coordinates: [  0.165770860000000,  0.212025960000000,  0.189835840000000 ]    mass: 79.904000  - symbol: Br # 42    coordinates: [  0.665770860000000,  0.287974040000000,  0.810164160000000 ]    mass: 79.904000  - symbol: Br # 43    coordinates: [  0.834229140000000,  0.712025960000000,  0.310164160000000 ]    mass: 79.904000  - symbol: Br # 44    coordinates: [  0.334229140000000,  0.787974040000000,  0.689835840000000 ]    mass: 79.904000  - symbol: Br # 45    coordinates: [  0.834229140000000,  0.787974040000000,  0.810164160000000 ]    mass: 79.904000  - symbol: Br # 46    coordinates: [  0.334229140000000,  0.712025960000000,  0.189835840000000 ]    mass: 79.904000  - symbol: Br # 47    coordinates: [  0.165770860000000,  0.287974040000000,  0.689835840000000 ]    mass: 79.904000  - symbol: Br # 48    coordinates: [  0.665770860000000,  0.212025960000000,  0.310164160000000 ]    mass: 79.904000  - symbol: Br # 49    coordinates: [  0.534430870000000,  0.687794370000000,  0.376158990000000 ]    mass: 79.904000  - symbol: Br # 50    coordinates: [  0.034430870000000,  0.812205630000000,  0.623841010000000 ]    mass: 79.904000  - symbol: Br # 51    coordinates: [  0.465569130000000,  0.187794370000000,  0.123841010000000 ]    mass: 79.904000  - symbol: Br # 52    coordinates: [  0.965569130000000,  0.312205630000000,  0.876158990000000 ]    mass: 79.904000  - symbol: Br # 53    coordinates: [  0.465569130000000,  0.312205630000000,  0.623841010000000 ]    mass: 79.904000  - symbol: Br # 54    coordinates: [  0.965569130000000,  0.187794370000000,  0.376158990000000 ]    mass: 79.904000  - symbol: Br # 55    coordinates: [  0.534430870000000,  0.812205630000000,  0.876158990000000 ]    mass: 79.904000  - symbol: Br # 56    coordinates: [  0.034430870000000,  0.687794370000000,  0.123841010000000 ]    mass: 79.904000  - symbol: La # 57    coordinates: [  0.137463900000000,  0.020294210000000,  0.440974770000000 ]    mass: 138.905470  - symbol: La # 58    coordinates: [  0.637463900000000,  0.479705790000000,  0.559025230000000 ]    mass: 138.905470  - symbol: La # 59    coordinates: [  0.862536100000000,  0.520294210000000,  0.059025230000000 ]    mass: 138.905470  - symbol: La # 60    coordinates: [  0.362536100000000,  0.979705790000000,  0.940974770000000 ]    mass: 138.905470  - symbol: La # 61    coordinates: [  0.862536100000000,  0.979705790000000,  0.559025230000000 ]    mass: 138.905470  - symbol: La # 62    coordinates: [  0.362536100000000,  0.520294210000000,  0.440974770000000 ]    mass: 138.905470  - symbol: La # 63    coordinates: [  0.137463900000000,  0.479705790000000,  0.940974770000000 ]    mass: 138.905470  - symbol: La # 64    coordinates: [  0.637463900000000,  0.020294210000000,  0.059025230000000 ]    mass: 138.905470  - symbol: La # 65    coordinates: [  0.345968350000000,  0.962739510000000,  0.173064440000000 ]    mass: 138.905470  - symbol: La # 66    coordinates: [  0.845968350000000,  0.537260490000000,  0.826935560000000 ]    mass: 138.905470  - symbol: La # 67    coordinates: [  0.654031650000000,  0.462739510000000,  0.326935560000000 ]    mass: 138.905470  - symbol: La # 68    coordinates: [  0.154031650000000,  0.037260490000000,  0.673064440000000 ]    mass: 138.905470  - symbol: La # 69    coordinates: [  0.654031650000000,  0.037260490000000,  0.826935560000000 ]    mass: 138.905470  - symbol: La # 70    coordinates: [  0.154031650000000,  0.462739510000000,  0.173064440000000 ]    mass: 138.905470  - symbol: La # 71    coordinates: [  0.345968350000000,  0.537260490000000,  0.673064440000000 ]    mass: 138.905470  - symbol: La # 72    coordinates: [  0.845968350000000,  0.962739510000000,  0.326935560000000 ]    mass: 138.905470  - symbol: La # 73    coordinates: [  0.010072020000000,  0.218582890000000,  0.049768220000000 ]    mass: 138.905470  - symbol: La # 74    coordinates: [  0.510072020000000,  0.281417110000000,  0.950231780000000 ]    mass: 138.905470  - symbol: La # 75    coordinates: [  0.989927980000000,  0.718582890000000,  0.450231780000000 ]    mass: 138.905470  - symbol: La # 76    coordinates: [  0.489927980000000,  0.781417110000000,  0.549768220000000 ]    mass: 138.905470  - symbol: La # 77    coordinates: [  0.989927980000000,  0.781417110000000,  0.950231780000000 ]    mass: 138.905470  - symbol: La # 78    coordinates: [  0.489927980000000,  0.718582890000000,  0.049768220000000 ]    mass: 138.905470  - symbol: La # 79    coordinates: [  0.010072020000000,  0.281417110000000,  0.549768220000000 ]    mass: 138.905470  - symbol: La # 80    coordinates: [  0.510072020000000,  0.218582890000000,  0.450231780000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.090077934924861,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.085248005090547,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.058668111717015 ] # c*unit_cell:  lattice:  - [    11.101497840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.730479780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.045034699999999 ] # c  points:  - 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symbol: Br # 9    coordinates: [  0.256678630000000,  0.782912020000000,  0.453382230000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.756678630000000,  0.717087980000000,  0.546617770000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.743321370000000,  0.282912020000000,  0.046617770000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.243321370000000,  0.217087980000000,  0.953382230000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.743321370000000,  0.217087980000000,  0.546617770000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.243321370000000,  0.282912020000000,  0.453382230000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.256678630000000,  0.717087980000000,  0.953382230000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.756678630000000,  0.782912020000000,  0.046617770000000 ]    mass: 79.904000    reduced_to: 16  - 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