# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3c3c6fe-8314-49c0-aa0b-2b2024b6eb6f/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 Mo6PbBr14 / Pn-3 (201) / materials id 649327](https://mdr.nims.go.jp/datasets/15a7f98c-e78e-4aaf-b74e-892aabb89d0b)

## 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: "Pn-3"  number: 201  Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.554987790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.554987790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.554987790000000 ] # c  points:  - symbol: Mo # 1    coordinates: [  0.879495120000000,  0.277167670000000,  0.215550040000000 ]    mass: 95.960000  - symbol: Mo # 2    coordinates: [  0.777167670000000,  0.715550040000000,  0.620504880000000 ]    mass: 95.960000  - symbol: Mo # 3    coordinates: [  0.784449960000000,  0.879495120000000,  0.722832330000000 ]    mass: 95.960000  - symbol: Mo # 4    coordinates: [  0.120504880000000,  0.722832330000000,  0.215550040000000 ]    mass: 95.960000  - symbol: Mo # 5    coordinates: [  0.722832330000000,  0.215550040000000,  0.120504880000000 ]    mass: 95.960000  - symbol: Mo # 6    coordinates: [  0.784449960000000,  0.120504880000000,  0.277167670000000 ]    mass: 95.960000  - symbol: Mo # 7    coordinates: [  0.379495120000000,  0.222832330000000,  0.715550040000000 ]    mass: 95.960000  - symbol: Mo # 8    coordinates: [  0.379495120000000,  0.777167670000000,  0.284449960000000 ]    mass: 95.960000  - symbol: Mo # 9    coordinates: [  0.215550040000000,  0.120504880000000,  0.722832330000000 ]    mass: 95.960000  - symbol: Mo # 10    coordinates: [  0.284449960000000,  0.379495120000000,  0.777167670000000 ]    mass: 95.960000  - symbol: Mo # 11    coordinates: [  0.879495120000000,  0.722832330000000,  0.784449960000000 ]    mass: 95.960000  - symbol: Mo # 12    coordinates: [  0.777167670000000,  0.284449960000000,  0.379495120000000 ]    mass: 95.960000  - symbol: Mo # 13    coordinates: [  0.620504880000000,  0.222832330000000,  0.284449960000000 ]    mass: 95.960000  - symbol: Mo # 14    coordinates: [  0.722832330000000,  0.784449960000000,  0.879495120000000 ]    mass: 95.960000  - symbol: Mo # 15    coordinates: [  0.284449960000000,  0.620504880000000,  0.222832330000000 ]    mass: 95.960000  - symbol: Mo # 16    coordinates: [  0.715550040000000,  0.620504880000000,  0.777167670000000 ]    mass: 95.960000  - symbol: Mo # 17    coordinates: [  0.277167670000000,  0.215550040000000,  0.879495120000000 ]    mass: 95.960000  - symbol: Mo # 18    coordinates: [  0.222832330000000,  0.284449960000000,  0.620504880000000 ]    mass: 95.960000  - symbol: Mo # 19    coordinates: [  0.715550040000000,  0.379495120000000,  0.222832330000000 ]    mass: 95.960000  - symbol: Mo # 20    coordinates: [  0.120504880000000,  0.277167670000000,  0.784449960000000 ]    mass: 95.960000  - symbol: Mo # 21    coordinates: [  0.277167670000000,  0.784449960000000,  0.120504880000000 ]    mass: 95.960000  - symbol: Mo # 22    coordinates: [  0.222832330000000,  0.715550040000000,  0.379495120000000 ]    mass: 95.960000  - symbol: Mo # 23    coordinates: [  0.215550040000000,  0.879495120000000,  0.277167670000000 ]    mass: 95.960000  - symbol: Mo # 24    coordinates: [  0.620504880000000,  0.777167670000000,  0.715550040000000 ]    mass: 95.960000  - symbol: Pb # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Br # 29    coordinates: [  0.385077370000000,  0.385077370000000,  0.614922630000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.129313900000000,  0.562041180000000,  0.315921580000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.558806180000000,  0.178377200000000,  0.662138130000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.821622800000000,  0.662138130000000,  0.441193820000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.178377200000000,  0.337861870000000,  0.441193820000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.815921580000000,  0.370686100000000,  0.062041180000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.321622800000000,  0.837861870000000,  0.941193820000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.629313900000000,  0.937958820000000,  0.815921580000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.062041180000000,  0.184078420000000,  0.629313900000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.321622800000000,  0.162138130000000,  0.058806180000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.114922630000000,  0.885077370000000,  0.114922630000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.114922630000000,  0.114922630000000,  0.885077370000000 ]    mass: 79.904000  - symbol: Br # 41    coordinates: [  0.821622800000000,  0.337861870000000,  0.558806180000000 ]    mass: 79.904000  - symbol: Br # 42    coordinates: [  0.870686100000000,  0.562041180000000,  0.684078420000000 ]    mass: 79.904000  - symbol: Br # 43    coordinates: [  0.058806180000000,  0.321622800000000,  0.162138130000000 ]    mass: 79.904000  - symbol: Br # 44    coordinates: [  0.178377200000000,  0.662138130000000,  0.558806180000000 ]    mass: 79.904000  - symbol: Br # 45    coordinates: [  0.614922630000000,  0.385077370000000,  0.385077370000000 ]    mass: 79.904000  - symbol: Br # 46    coordinates: [  0.562041180000000,  0.315921580000000,  0.129313900000000 ]    mass: 79.904000  - symbol: Br # 47    coordinates: [  0.684078420000000,  0.129313900000000,  0.437958820000000 ]    mass: 79.904000  - symbol: Br # 48    coordinates: [  0.370686100000000,  0.937958820000000,  0.184078420000000 ]    mass: 79.904000  - symbol: Br # 49    coordinates: [  0.441193820000000,  0.821622800000000,  0.662138130000000 ]    mass: 79.904000  - symbol: Br # 50    coordinates: [  0.558806180000000,  0.821622800000000,  0.337861870000000 ]    mass: 79.904000  - symbol: Br # 51    coordinates: [  0.885077370000000,  0.885077370000000,  0.885077370000000 ]    mass: 79.904000  - symbol: Br # 52    coordinates: [  0.058806180000000,  0.678377200000000,  0.837861870000000 ]    mass: 79.904000  - symbol: Br # 53    coordinates: [  0.315921580000000,  0.870686100000000,  0.437958820000000 ]    mass: 79.904000  - symbol: Br # 54    coordinates: [  0.937958820000000,  0.184078420000000,  0.370686100000000 ]    mass: 79.904000  - symbol: Br # 55    coordinates: [  0.385077370000000,  0.614922630000000,  0.385077370000000 ]    mass: 79.904000  - symbol: Br # 56    coordinates: [  0.437958820000000,  0.684078420000000,  0.129313900000000 ]    mass: 79.904000  - symbol: Br # 57    coordinates: [  0.937958820000000,  0.815921580000000,  0.629313900000000 ]    mass: 79.904000  - symbol: Br # 58    coordinates: [  0.678377200000000,  0.837861870000000,  0.058806180000000 ]    mass: 79.904000  - symbol: Br # 59    coordinates: [  0.837861870000000,  0.058806180000000,  0.678377200000000 ]    mass: 79.904000  - symbol: Br # 60    coordinates: [  0.062041180000000,  0.815921580000000,  0.370686100000000 ]    mass: 79.904000  - symbol: Br # 61    coordinates: [  0.184078420000000,  0.629313900000000,  0.062041180000000 ]    mass: 79.904000  - symbol: Br # 62    coordinates: [  0.941193820000000,  0.321622800000000,  0.837861870000000 ]    mass: 79.904000  - symbol: Br # 63    coordinates: [  0.129313900000000,  0.437958820000000,  0.684078420000000 ]    mass: 79.904000  - symbol: Br # 64    coordinates: [  0.370686100000000,  0.062041180000000,  0.815921580000000 ]    mass: 79.904000  - symbol: Br # 65    coordinates: [  0.941193820000000,  0.678377200000000,  0.162138130000000 ]    mass: 79.904000  - symbol: Br # 66    coordinates: [  0.662138130000000,  0.558806180000000,  0.178377200000000 ]    mass: 79.904000  - symbol: Br # 67    coordinates: [  0.870686100000000,  0.437958820000000,  0.315921580000000 ]    mass: 79.904000  - symbol: Br # 68    coordinates: [  0.885077370000000,  0.114922630000000,  0.114922630000000 ]    mass: 79.904000  - symbol: Br # 69    coordinates: [  0.337861870000000,  0.558806180000000,  0.821622800000000 ]    mass: 79.904000  - symbol: Br # 70    coordinates: [  0.815921580000000,  0.629313900000000,  0.937958820000000 ]    mass: 79.904000  - symbol: Br # 71    coordinates: [  0.337861870000000,  0.441193820000000,  0.178377200000000 ]    mass: 79.904000  - symbol: Br # 72    coordinates: [  0.678377200000000,  0.162138130000000,  0.941193820000000 ]    mass: 79.904000  - symbol: Br # 73    coordinates: [  0.662138130000000,  0.441193820000000,  0.821622800000000 ]    mass: 79.904000  - symbol: Br # 74    coordinates: [  0.562041180000000,  0.684078420000000,  0.870686100000000 ]    mass: 79.904000  - symbol: Br # 75    coordinates: [  0.184078420000000,  0.370686100000000,  0.937958820000000 ]    mass: 79.904000  - symbol: Br # 76    coordinates: [  0.437958820000000,  0.315921580000000,  0.870686100000000 ]    mass: 79.904000  - symbol: Br # 77    coordinates: [  0.162138130000000,  0.058806180000000,  0.321622800000000 ]    mass: 79.904000  - symbol: Br # 78    coordinates: [  0.684078420000000,  0.870686100000000,  0.562041180000000 ]    mass: 79.904000  - symbol: Br # 79    coordinates: [  0.614922630000000,  0.614922630000000,  0.614922630000000 ]    mass: 79.904000  - symbol: Br # 80    coordinates: [  0.315921580000000,  0.129313900000000,  0.562041180000000 ]    mass: 79.904000  - symbol: Br # 81    coordinates: [  0.629313900000000,  0.062041180000000,  0.184078420000000 ]    mass: 79.904000  - symbol: Br # 82    coordinates: [  0.837861870000000,  0.941193820000000,  0.321622800000000 ]    mass: 79.904000  - symbol: Br # 83    coordinates: [  0.441193820000000,  0.178377200000000,  0.337861870000000 ]    mass: 79.904000  - symbol: Br # 84    coordinates: [  0.162138130000000,  0.941193820000000,  0.678377200000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.073773581761375,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.073773581761375,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.073773581761375 ] # c*unit_cell:  lattice:  - [    13.554987790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.554987790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.554987790000000 ] # c  points:  - symbol: Mo # 1    coordinates: [  0.879495120000000,  0.277167670000000,  0.215550040000000 ]    mass: 95.960000    reduced_to: 1  - symbol: Mo # 2    coordinates: [  0.777167670000000,  0.715550040000000,  0.620504880000000 ]    mass: 95.960000    reduced_to: 2  - symbol: Mo # 3    coordinates: [  0.784449960000000,  0.879495120000000,  0.722832330000000 ]    mass: 95.960000    reduced_to: 3  - symbol: Mo # 4    coordinates: [  0.120504880000000,  0.722832330000000,  0.215550040000000 ]    mass: 95.960000    reduced_to: 4  - symbol: Mo # 5    coordinates: [  0.722832330000000,  0.215550040000000,  0.120504880000000 ]    mass: 95.960000    reduced_to: 5  - symbol: Mo # 6    coordinates: [  0.784449960000000,  0.120504880000000,  0.277167670000000 ]    mass: 95.960000    reduced_to: 6  - symbol: Mo # 7    coordinates: [  0.379495120000000,  0.222832330000000,  0.715550040000000 ]    mass: 95.960000    reduced_to: 7  - symbol: Mo # 8    coordinates: [  0.379495120000000,  0.777167670000000,  0.284449960000000 ]    mass: 95.960000    reduced_to: 8  - symbol: Mo # 9    coordinates: [  0.215550040000000,  0.120504880000000,  0.722832330000000 ]    mass: 95.960000    reduced_to: 9  - symbol: Mo # 10    coordinates: [  0.284449960000000,  0.379495120000000,  0.777167670000000 ]    mass: 95.960000    reduced_to: 10  - symbol: Mo # 11    coordinates: [  0.879495120000000,  0.722832330000000,  0.784449960000000 ]    mass: 95.960000    reduced_to: 11  - symbol: Mo # 12    coordinates: [  0.777167670000000,  0.284449960000000,  0.379495120000000 ]    mass: 95.960000    reduced_to: 12  - symbol: Mo # 13    coordinates: [  0.620504880000000,  0.222832330000000,  0.284449960000000 ]    mass: 95.960000    reduced_to: 13  - symbol: Mo # 14    coordinates: [  0.722832330000000,  0.784449960000000,  0.879495120000000 ]    mass: 95.960000    reduced_to: 14  - symbol: Mo # 15    coordinates: [  0.284449960000000,  0.620504880000000,  0.222832330000000 ]    mass: 95.960000    reduced_to: 15  - symbol: Mo # 16    coordinates: [  0.715550040000000,  0.620504880000000,  0.777167670000000 ]    mass: 95.960000    reduced_to: 16  - symbol: Mo # 17    coordinates: [  0.277167670000000,  0.215550040000000,  0.879495120000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 18    coordinates: [  0.222832330000000,  0.284449960000000,  0.620504880000000 ]    mass: 95.960000    reduced_to: 18  - symbol: Mo # 19    coordinates: [  0.715550040000000,  0.379495120000000,  0.222832330000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 20    coordinates: [  0.120504880000000,  0.277167670000000,  0.784449960000000 ]    mass: 95.960000    reduced_to: 20  - symbol: Mo # 21    coordinates: [  0.277167670000000,  0.784449960000000,  0.120504880000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 22    coordinates: [  0.222832330000000,  0.715550040000000,  0.379495120000000 ]    mass: 95.960000    reduced_to: 22  - symbol: Mo # 23    coordinates: [  0.215550040000000,  0.879495120000000,  0.277167670000000 ]    mass: 95.960000    reduced_to: 23  - symbol: Mo # 24    coordinates: [  0.620504880000000,  0.777167670000000,  0.715550040000000 ]    mass: 95.960000    reduced_to: 24  - symbol: Pb # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 26  - symbol: Pb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.385077370000000,  0.385077370000000,  0.614922630000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.129313900000000,  0.562041180000000,  0.315921580000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.558806180000000,  0.178377200000000,  0.662138130000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.821622800000000,  0.662138130000000,  0.441193820000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.178377200000000,  0.337861870000000,  0.441193820000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.815921580000000,  0.370686100000000,  0.062041180000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.321622800000000,  0.837861870000000,  0.941193820000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.629313900000000,  0.937958820000000,  0.815921580000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.062041180000000,  0.184078420000000,  0.629313900000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.321622800000000,  0.162138130000000,  0.058806180000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.114922630000000,  0.885077370000000,  0.114922630000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.114922630000000,  0.114922630000000,  0.885077370000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.821622800000000,  0.337861870000000,  0.558806180000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.870686100000000,  0.562041180000000,  0.684078420000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.058806180000000,  0.321622800000000,  0.162138130000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.178377200000000,  0.662138130000000,  0.558806180000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.614922630000000,  0.385077370000000,  0.385077370000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.562041180000000,  0.315921580000000,  0.129313900000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.684078420000000,  0.129313900000000,  0.437958820000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.370686100000000,  0.937958820000000,  0.184078420000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Br # 49    coordinates: [  0.441193820000000,  0.821622800000000,  0.662138130000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.558806180000000,  0.821622800000000,  0.337861870000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 51    coordinates: [  0.885077370000000,  0.885077370000000,  0.885077370000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.058806180000000,  0.678377200000000,  0.837861870000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 53    coordinates: [  0.315921580000000,  0.870686100000000,  0.437958820000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.937958820000000,  0.184078420000000,  0.370686100000000 ]    mass: 79.904000    reduced_to: 54  - symbol: Br # 55    coordinates: [  0.385077370000000,  0.614922630000000,  0.385077370000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.437958820000000,  0.684078420000000,  0.129313900000000 ]    mass: 79.904000    reduced_to: 56  - symbol: Br # 57    coordinates: [  0.937958820000000,  0.815921580000000,  0.629313900000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.678377200000000,  0.837861870000000,  0.058806180000000 ]    mass: 79.904000    reduced_to: 58  - symbol: Br # 59    coordinates: [  0.837861870000000,  0.058806180000000,  0.678377200000000 ]    mass: 79.904000    reduced_to: 59  - symbol: Br # 60    coordinates: [  0.062041180000000,  0.815921580000000,  0.370686100000000 ]    mass: 79.904000    reduced_to: 60  - symbol: Br # 61    coordinates: [  0.184078420000000,  0.629313900000000,  0.062041180000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.941193820000000,  0.321622800000000,  0.837861870000000 ]    mass: 79.904000    reduced_to: 62  - symbol: Br # 63    coordinates: [  0.129313900000000,  0.437958820000000,  0.684078420000000 ]    mass: 79.904000    reduced_to: 63  - symbol: Br # 64    coordinates: [  0.370686100000000,  0.062041180000000,  0.815921580000000 ]    mass: 79.904000    reduced_to: 64  - symbol: Br # 65    coordinates: [  0.941193820000000,  0.678377200000000,  0.162138130000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.662138130000000,  0.558806180000000,  0.178377200000000 ]    mass: 79.904000    reduced_to: 66  - symbol: Br # 67    coordinates: [  0.870686100000000,  0.437958820000000,  0.315921580000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.885077370000000,  0.114922630000000,  0.114922630000000 ]    mass: 79.904000    reduced_to: 68  - symbol: Br # 69    coordinates: [  0.337861870000000,  0.558806180000000,  0.821622800000000 ]    mass: 79.904000    reduced_to: 69  - 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symbol: Br # 78    coordinates: [  0.684078420000000,  0.870686100000000,  0.562041180000000 ]    mass: 79.904000    reduced_to: 78  - symbol: Br # 79    coordinates: [  0.614922630000000,  0.614922630000000,  0.614922630000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.315921580000000,  0.129313900000000,  0.562041180000000 ]    mass: 79.904000    reduced_to: 80  - symbol: Br # 81    coordinates: [  0.629313900000000,  0.062041180000000,  0.184078420000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 82    coordinates: [  0.837861870000000,  0.941193820000000,  0.321622800000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 83    coordinates: [  0.441193820000000,  0.178377200000000,  0.337861870000000 ]    mass: 79.904000    reduced_to: 83  - symbol: Br # 84    coordinates: [  0.162138130000000,  0.941193820000000,  0.678377200000000 ]    mass: 79.904000    reduced_to: 84supercell:  lattice:  - [    13.554987790000000,     0.000000000000000,     0.000000000000000 ] # a  - 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symbol: Mo # 8    coordinates: [  0.379495120000000,  0.777167670000000,  0.284449960000000 ]    mass: 95.960000    reduced_to: 8  - symbol: Mo # 9    coordinates: [  0.215550040000000,  0.120504880000000,  0.722832330000000 ]    mass: 95.960000    reduced_to: 9  - symbol: Mo # 10    coordinates: [  0.284449960000000,  0.379495120000000,  0.777167670000000 ]    mass: 95.960000    reduced_to: 10  - symbol: Mo # 11    coordinates: [  0.879495120000000,  0.722832330000000,  0.784449960000000 ]    mass: 95.960000    reduced_to: 11  - symbol: Mo # 12    coordinates: [  0.777167670000000,  0.284449960000000,  0.379495120000000 ]    mass: 95.960000    reduced_to: 12  - symbol: Mo # 13    coordinates: [  0.620504880000000,  0.222832330000000,  0.284449960000000 ]    mass: 95.960000    reduced_to: 13  - symbol: Mo # 14    coordinates: [  0.722832330000000,  0.784449960000000,  0.879495120000000 ]    mass: 95.960000    reduced_to: 14  - symbol: Mo # 15    coordinates: [  0.284449960000000,  0.620504880000000,  0.222832330000000 ]    mass: 95.960000    reduced_to: 15  - symbol: Mo # 16    coordinates: [  0.715550040000000,  0.620504880000000,  0.777167670000000 ]    mass: 95.960000    reduced_to: 16  - symbol: Mo # 17    coordinates: [  0.277167670000000,  0.215550040000000,  0.879495120000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 18    coordinates: [  0.222832330000000,  0.284449960000000,  0.620504880000000 ]    mass: 95.960000    reduced_to: 18  - symbol: Mo # 19    coordinates: [  0.715550040000000,  0.379495120000000,  0.222832330000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 20    coordinates: [  0.120504880000000,  0.277167670000000,  0.784449960000000 ]    mass: 95.960000    reduced_to: 20  - symbol: Mo # 21    coordinates: [  0.277167670000000,  0.784449960000000,  0.120504880000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 22    coordinates: [  0.222832330000000,  0.715550040000000,  0.379495120000000 ]    mass: 95.960000    reduced_to: 22  - symbol: Mo # 23    coordinates: [  0.215550040000000,  0.879495120000000,  0.277167670000000 ]    mass: 95.960000    reduced_to: 23  - symbol: Mo # 24    coordinates: [  0.620504880000000,  0.777167670000000,  0.715550040000000 ]    mass: 95.960000    reduced_to: 24  - symbol: Pb # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 26  - symbol: Pb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.385077370000000,  0.385077370000000,  0.614922630000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.129313900000000,  0.562041180000000,  0.315921580000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.558806180000000,  0.178377200000000,  0.662138130000000 ]    mass: 79.904000    reduced_to: 31  - 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symbol: Br # 40    coordinates: [  0.114922630000000,  0.114922630000000,  0.885077370000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.821622800000000,  0.337861870000000,  0.558806180000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.870686100000000,  0.562041180000000,  0.684078420000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.058806180000000,  0.321622800000000,  0.162138130000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.178377200000000,  0.662138130000000,  0.558806180000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.614922630000000,  0.385077370000000,  0.385077370000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.562041180000000,  0.315921580000000,  0.129313900000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.684078420000000,  0.129313900000000,  0.437958820000000 ]    mass: 79.904000    reduced_to: 47  - 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