# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ded7648f-7994-4b77-999a-c2c8cef8b13f/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 Bi5BrO7 / Cmce (64) / materials id 558302](https://mdr.nims.go.jp/datasets/2ce09793-5e6c-40dd-83fd-176c6416c211)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.040105960000000,    -2.637809665000000,     0.000000000000000 ] # a  - [     8.040105960000000,     2.637809665000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.027483570000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.059206600000000,  0.604246340000000,  0.940497950000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.290531090000000,  0.709468910000000,  0.801396330000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.790531090000000,  0.209468910000000,  0.698603670000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.626073250000000,  0.024867510000000,  0.810607380000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.373926750000000,  0.975132490000000,  0.189392620000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.475132490000000,  0.873926750000000,  0.689392620000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.873926750000000,  0.475132490000000,  0.310607380000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.559206600000000,  0.104246340000000,  0.559502050000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.440793400000000,  0.895753660000000,  0.440497950000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.975132490000000,  0.373926750000000,  0.810607380000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.524867510000000,  0.126073250000000,  0.310607380000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.940793400000000,  0.395753660000000,  0.059502050000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.209468910000000,  0.790531090000000,  0.301396330000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.104246340000000,  0.559206600000000,  0.440497950000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.604246340000000,  0.059206600000000,  0.059502050000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.395753660000000,  0.940793400000000,  0.940497950000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.895753660000000,  0.440793400000000,  0.559502050000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.024867510000000,  0.626073250000000,  0.189392620000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.709468910000000,  0.290531090000000,  0.198603670000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.126073250000000,  0.524867510000000,  0.689392620000000 ]    mass: 208.980400  - symbol: Br # 21    coordinates: [  0.326650610000000,  0.673349390000000,  0.601369670000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.826650610000000,  0.173349390000000,  0.898630330000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.673349390000000,  0.326650610000000,  0.398630330000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.173349390000000,  0.826650610000000,  0.101369670000000 ]    mass: 79.904000  - symbol: O  # 25    coordinates: [  0.596515230000000,  0.031649210000000,  0.150805180000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.771606780000000,  0.728393220000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.968350790000000,  0.403484770000000,  0.150805180000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.228393220000000,  0.271606780000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.384333830000000,  0.451621070000000,  0.252922590000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.548378930000000,  0.615666170000000,  0.252922590000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.468350790000000,  0.903484770000000,  0.349194820000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.038079220000000,  0.368336140000000,  0.949078900000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.096515230000000,  0.531649210000000,  0.349194820000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.131663860000000,  0.461920780000000,  0.550921100000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.961920780000000,  0.631663860000000,  0.050921100000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.271606780000000,  0.228393220000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.451621070000000,  0.384333830000000,  0.747077410000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.884333830000000,  0.951621070000000,  0.247077410000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.631663860000000,  0.961920780000000,  0.949078900000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.903484770000000,  0.468350790000000,  0.650805180000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.368336140000000,  0.038079220000000,  0.050921100000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.951621070000000,  0.884333830000000,  0.752922590000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.115666170000000,  0.048378930000000,  0.752922590000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.728393220000000,  0.771606780000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.031649210000000,  0.596515230000000,  0.849194820000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.048378930000000,  0.115666170000000,  0.247077410000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.403484770000000,  0.968350790000000,  0.849194820000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.615666170000000,  0.548378930000000,  0.747077410000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.531649210000000,  0.096515230000000,  0.650805180000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.538079220000000,  0.868336140000000,  0.550921100000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.461920780000000,  0.131663860000000,  0.449078900000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.868336140000000,  0.538079220000000,  0.449078900000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.062188235141120,    -0.189551204787173,     0.000000000000000 ] # a*  - [     0.062188235141120,     0.189551204787173,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.043426369058528 ] # c*unit_cell:  lattice:  - [    16.080211920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.275619330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.027483570000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.331726470000000,  0.272519870000000,  0.940497950000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.000000000000000,  0.709468910000000,  0.801396330000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.000000000000000,  0.209468910000000,  0.698603670000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.325470380000000,  0.699397130000000,  0.810607380000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.174529620000000,  0.800602870000000,  0.189392620000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.174529620000000,  0.699397130000000,  0.689392620000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.174529620000000,  0.300602870000000,  0.310607380000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.331726470000000,  0.772519870000000,  0.559502050000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.168273530000000,  0.727480130000000,  0.440497950000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.174529620000000,  0.199397130000000,  0.810607380000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.325470380000000,  0.800602870000000,  0.310607380000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.168273530000000,  0.227480130000000,  0.059502050000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.790531090000000,  0.301396330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.331726470000000,  0.227480130000000,  0.440497950000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.331726470000000,  0.727480130000000,  0.059502050000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.168273530000000,  0.772519870000000,  0.940497950000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.168273530000000,  0.272519870000000,  0.559502050000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.325470380000000,  0.300602870000000,  0.189392620000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.290531090000000,  0.198603670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.325470380000000,  0.199397130000000,  0.689392620000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.831726470000000,  0.772519870000000,  0.940497950000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 22    coordinates: [  0.500000000000000,  0.209468910000000,  0.801396330000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 23    coordinates: [  0.500000000000000,  0.709468910000000,  0.698603670000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 24    coordinates: [  0.825470380000000,  0.199397130000000,  0.810607380000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 25    coordinates: [  0.674529620000000,  0.300602870000000,  0.189392620000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 26    coordinates: [  0.674529620000000,  0.199397130000000,  0.689392620000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 27    coordinates: [  0.674529620000000,  0.800602870000000,  0.310607380000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 28    coordinates: [  0.831726470000000,  0.272519870000000,  0.559502050000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 29    coordinates: [  0.668273530000000,  0.227480130000000,  0.440497950000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 30    coordinates: [  0.674529620000000,  0.699397130000000,  0.810607380000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 31    coordinates: [  0.825470380000000,  0.300602870000000,  0.310607380000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 32    coordinates: [  0.668273530000000,  0.727480130000000,  0.059502050000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 33    coordinates: [  0.500000000000000,  0.290531090000000,  0.301396330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 34    coordinates: [  0.831726470000000,  0.727480130000000,  0.440497950000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 35    coordinates: [  0.831726470000000,  0.227480130000000,  0.059502050000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 36    coordinates: [  0.668273530000000,  0.272519870000000,  0.940497950000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 37    coordinates: [  0.668273530000000,  0.772519870000000,  0.559502050000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 38    coordinates: [  0.825470380000000,  0.800602870000000,  0.189392620000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 39    coordinates: [  0.500000000000000,  0.790531090000000,  0.198603670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 40    coordinates: [  0.825470380000000,  0.699397130000000,  0.689392620000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Br # 41    coordinates: [  0.000000000000000,  0.673349390000000,  0.601369670000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.000000000000000,  0.173349390000000,  0.898630330000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.000000000000000,  0.326650610000000,  0.398630330000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.000000000000000,  0.826650610000000,  0.101369670000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.500000000000000,  0.173349390000000,  0.601369670000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 46    coordinates: [  0.500000000000000,  0.673349390000000,  0.898630330000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 47    coordinates: [  0.500000000000000,  0.826650610000000,  0.398630330000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.500000000000000,  0.326650610000000,  0.101369670000000 ]    mass: 79.904000    reduced_to: 44  - symbol: O  # 49    coordinates: [  0.314082220000000,  0.717566990000000,  0.150805180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.250000000000000,  0.478393220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.185917780000000,  0.217566990000000,  0.150805180000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.250000000000000,  0.021606780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.417977450000000,  0.033643620000000,  0.252922590000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.082022550000000,  0.533643620000000,  0.252922590000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.185917780000000,  0.717566990000000,  0.349194820000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.203207680000000,  0.165128460000000,  0.949078900000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.314082220000000,  0.217566990000000,  0.349194820000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.296792320000000,  0.165128460000000,  0.550921100000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.296792320000000,  0.334871540000000,  0.050921100000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.250000000000000,  0.978393220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.417977450000000,  0.966356380000000,  0.747077410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.417977450000000,  0.533643620000000,  0.247077410000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.296792320000000,  0.665128460000000,  0.949078900000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.185917780000000,  0.282433010000000,  0.650805180000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.203207680000000,  0.834871540000000,  0.050921100000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.417977450000000,  0.466356380000000,  0.752922590000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.082022550000000,  0.966356380000000,  0.752922590000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.250000000000000,  0.521606780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.314082220000000,  0.282433010000000,  0.849194820000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.082022550000000,  0.033643620000000,  0.247077410000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.185917780000000,  0.782433010000000,  0.849194820000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.082022550000000,  0.466356380000000,  0.747077410000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.314082220000000,  0.782433010000000,  0.650805180000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.203207680000000,  0.665128460000000,  0.550921100000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.296792320000000,  0.834871540000000,  0.449078900000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.203207680000000,  0.334871540000000,  0.449078900000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.814082220000000,  0.217566990000000,  0.150805180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 78    coordinates: [  0.750000000000000,  0.978393220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 79    coordinates: [  0.685917780000000,  0.717566990000000,  0.150805180000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 80    coordinates: [  0.750000000000000,  0.521606780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 81    coordinates: [  0.917977450000000,  0.533643620000000,  0.252922590000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 82    coordinates: [  0.582022550000000,  0.033643620000000,  0.252922590000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 83    coordinates: [  0.685917780000000,  0.217566990000000,  0.349194820000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.703207680000000,  0.665128460000000,  0.949078900000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 85    coordinates: [  0.814082220000000,  0.717566990000000,  0.349194820000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 86    coordinates: [  0.796792320000000,  0.665128460000000,  0.550921100000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 87    coordinates: [  0.796792320000000,  0.834871540000000,  0.050921100000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 88    coordinates: [  0.750000000000000,  0.478393220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 89    coordinates: [  0.917977450000000,  0.466356380000000,  0.747077410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 90    coordinates: [  0.917977450000000,  0.033643620000000,  0.247077410000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 91    coordinates: [  0.796792320000000,  0.165128460000000,  0.949078900000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 92    coordinates: [  0.685917780000000,  0.782433010000000,  0.650805180000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 93    coordinates: [  0.703207680000000,  0.334871540000000,  0.050921100000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 94    coordinates: [  0.917977450000000,  0.966356380000000,  0.752922590000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 95    coordinates: [  0.582022550000000,  0.466356380000000,  0.752922590000000 ]    mass: 15.999400    reduced_to: 67  - 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