# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51c98491-3351-4221-bc63-7818bdf8f4d2/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 LiBi3(BrO2)2 / Cmcm (63) / materials id 768150](https://mdr.nims.go.jp/datasets/4e3a20f5-d1c1-492e-a16d-cae0f93bfc8d)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.742616605000000,    -6.244257625000000,     0.000000000000000 ] # a  - [     2.742616605000000,     6.244257625000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.934989240000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.213174250000000,  0.786825750000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.786825750000000,  0.213174250000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Bi # 3    coordinates: [  0.852154610000000,  0.147845390000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.341523220000000,  0.658476780000000,  0.006951740000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.658476780000000,  0.341523220000000,  0.993048260000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.147845390000000,  0.852154610000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.341523220000000,  0.658476780000000,  0.493048260000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.658476780000000,  0.341523220000000,  0.506951740000000 ]    mass: 208.980400  - symbol: Br # 9    coordinates: [  0.494953870000000,  0.505046130000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.505046130000000,  0.494953870000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: O  # 13    coordinates: [  0.004816070000000,  0.489452690000000,  0.876089290000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.510547310000000,  0.995183930000000,  0.876089290000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.995183930000000,  0.510547310000000,  0.123910710000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.489452690000000,  0.004816070000000,  0.123910710000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.995183930000000,  0.510547310000000,  0.376089290000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.004816070000000,  0.489452690000000,  0.623910710000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.489452690000000,  0.004816070000000,  0.376089290000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.510547310000000,  0.995183930000000,  0.623910710000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.182307654335813,    -0.080073569994640,     0.000000000000000 ] # a*  - [     0.182307654335813,     0.080073569994640,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.091449564151560 ] # c*unit_cell:  lattice:  - [     5.485233210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.488515250000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.934989240000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.286825750000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.213174250000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.786825750000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.713174250000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Bi # 5    coordinates: [  0.000000000000000,  0.147845390000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.158476780000000,  0.006951740000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.000000000000000,  0.341523220000000,  0.993048260000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.500000000000000,  0.352154610000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.500000000000000,  0.158476780000000,  0.493048260000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.341523220000000,  0.506951740000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.500000000000000,  0.647845390000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.658476780000000,  0.006951740000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 13    coordinates: [  0.500000000000000,  0.841523220000000,  0.993048260000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.852154610000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.658476780000000,  0.493048260000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 16    coordinates: [  0.500000000000000,  0.841523220000000,  0.506951740000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.005046130000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.000000000000000,  0.494953870000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.000000000000000,  0.505046130000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.994953870000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.247134380000000,  0.242318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.752865620000000,  0.242318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.252865620000000,  0.257681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.747134380000000,  0.257681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.252865620000000,  0.257681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.247134380000000,  0.242318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.747134380000000,  0.257681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.752865620000000,  0.242318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.747134380000000,  0.742318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.252865620000000,  0.742318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.752865620000000,  0.757681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.247134380000000,  0.757681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.752865620000000,  0.757681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.747134380000000,  0.742318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.247134380000000,  0.757681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.252865620000000,  0.742318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.970466419999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.488515250000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.934989240000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.286825750000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.286825750000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.213174250000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.213174250000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.786825750000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.786825750000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.713174250000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.713174250000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.147845390000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.147845390000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 11    coordinates: [  0.250000000000000,  0.158476780000000,  0.006951740000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.750000000000000,  0.158476780000000,  0.006951740000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.341523220000000,  0.993048260000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.341523220000000,  0.993048260000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.250000000000000,  0.352154610000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.750000000000000,  0.352154610000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.250000000000000,  0.158476780000000,  0.493048260000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.750000000000000,  0.158476780000000,  0.493048260000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.341523220000000,  0.506951740000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.341523220000000,  0.506951740000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.250000000000000,  0.647845390000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.750000000000000,  0.647845390000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.658476780000000,  0.006951740000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.500000000000000,  0.658476780000000,  0.006951740000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 25    coordinates: [  0.250000000000000,  0.841523220000000,  0.993048260000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 26    coordinates: [  0.750000000000000,  0.841523220000000,  0.993048260000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 27    coordinates: [  0.000000000000000,  0.852154610000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 28    coordinates: [  0.500000000000000,  0.852154610000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 29    coordinates: [  0.000000000000000,  0.658476780000000,  0.493048260000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 30    coordinates: [  0.500000000000000,  0.658476780000000,  0.493048260000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 31    coordinates: [  0.250000000000000,  0.841523220000000,  0.506951740000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 32    coordinates: [  0.750000000000000,  0.841523220000000,  0.506951740000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Br # 33    coordinates: [  0.250000000000000,  0.005046130000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.750000000000000,  0.005046130000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 37    coordinates: [  0.000000000000000,  0.494953870000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.500000000000000,  0.494953870000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 41    coordinates: [  0.000000000000000,  0.505046130000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.500000000000000,  0.505046130000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 45    coordinates: [  0.250000000000000,  0.994953870000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 46    coordinates: [  0.750000000000000,  0.994953870000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.123567190000000,  0.242318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.623567190000000,  0.242318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.376432810000000,  0.242318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.876432810000000,  0.242318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.126432810000000,  0.257681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.626432810000000,  0.257681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.373567190000000,  0.257681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.873567190000000,  0.257681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.126432810000000,  0.257681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.626432810000000,  0.257681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.123567190000000,  0.242318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.623567190000000,  0.242318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.373567190000000,  0.257681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.873567190000000,  0.257681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.376432810000000,  0.242318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.876432810000000,  0.242318310000000,  0.623910710000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.373567190000000,  0.742318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.873567190000000,  0.742318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.126432810000000,  0.742318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 68    coordinates: [  0.626432810000000,  0.742318310000000,  0.876089290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 69    coordinates: [  0.376432810000000,  0.757681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.876432810000000,  0.757681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.123567190000000,  0.757681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.623567190000000,  0.757681690000000,  0.123910710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.376432810000000,  0.757681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 74    coordinates: [  0.876432810000000,  0.757681690000000,  0.376089290000000 ]    mass: 15.999400    reduced_to: 57  - 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