# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/170394ad-ab26-4315-9402-67ef6c801c1f/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 Al3Bi5Br12 / R-3c (167) / materials id 645282](https://mdr.nims.go.jp/datasets/b1ed62b4-bf4f-43c3-9968-4553685c9440)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.083538006666672,     3.512332309999997,    10.305689969999989 ] # a  - [    -6.083538003333327,     3.512332309999997,    10.305689969999989 ] # b  - [    -0.000000003333328,    -7.024664620000004,    10.305689969999989 ] # c  points:  - symbol: Al # 1    coordinates: [  0.269836840000000,  0.230163150000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.230163150000000,  0.750000000000000,  0.269836840000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.730163150000000,  0.769836850000001,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.250000000000000,  0.730163150000001,  0.769836850000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.750000000000000,  0.269836840000000,  0.230163150000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.769836850000000,  0.250000000000001,  0.730163150000000 ]    mass: 26.981539  - symbol: Bi # 7    coordinates: [  0.827614300000000,  0.827614290000000,  0.827614300000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.327614300000000,  0.327614300000001,  0.327614300000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.172385700000000,  0.172385700000001,  0.172385700000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.095518790000000,  0.404481210000001,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.250000000000000,  0.095518790000001,  0.404481210000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.404481210000000,  0.250000000000001,  0.095518790000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.904481210000000,  0.595518780000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.672385710000000,  0.672385700000000,  0.672385710000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.750000000000000,  0.904481210000000,  0.595518780000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.595518780000000,  0.750000000000000,  0.904481210000000 ]    mass: 208.980400  - symbol: Br # 17    coordinates: [  0.405080710000000,  0.800944230000000,  0.226700940000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.038658840000000,  0.934011420000000,  0.310372270000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.773299060000000,  0.594919300000001,  0.199055750000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.461341160000000,  0.189627740000000,  0.565988580000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.199055750000000,  0.773299070000001,  0.594919290000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.565988580000000,  0.461341170000000,  0.189627730000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.434011420000000,  0.538658830000001,  0.810372260000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.726700940000000,  0.300944240000001,  0.905080710000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.800944240000000,  0.226700930000000,  0.405080710000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.810372260000000,  0.434011410000001,  0.538658840000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.300944250000000,  0.905080700000001,  0.726700940000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.094919290000000,  0.273299060000000,  0.699055750000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.065988580000000,  0.689627750000001,  0.961341160000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.310372270000000,  0.038658830000000,  0.934011430000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.699055750000000,  0.094919300000000,  0.273299050000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.961341160000000,  0.065988590000001,  0.689627740000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.538658840000000,  0.810372250000001,  0.434011420000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.273299050000000,  0.699055760000000,  0.094919290000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.934011430000000,  0.310372260000000,  0.038658840000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.689627740000000,  0.961341170000001,  0.065988580000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.594919290000000,  0.199055760000000,  0.773299060000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.226700940000000,  0.405080700000000,  0.800944240000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.189627730000000,  0.565988590000000,  0.461341160000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.905080710000000,  0.726700930000001,  0.300944250000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.082189015600635,     0.047451850172367,     0.032344591609458 ] # a*  - [    -0.082189015600635,     0.047451850250368,     0.032344591609458 ] # b*  - [     0.000000000000000,    -0.094903700422735,     0.032344591609458 ] # c*unit_cell:  lattice:  - [    12.167076010000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.083538000000000,    10.536996930000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    30.917069909999999 ] # c  points:  - symbol: Al # 1    coordinates: [  0.186503510000000,  0.333333330000000,  0.083333330000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.146829820000000,  0.813496490000000,  0.083333330000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.480163150000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.480163150000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.666666670000000,  0.853170180000000,  0.083333330000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.519836850000000,  0.519836850000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.853170180000000,  0.666666670000000,  0.416666670000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 8    coordinates: [  0.813496490000000,  0.146829820000000,  0.416666670000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.146829820000000,  0.333333330000000,  0.583333330000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.813496490000000,  0.583333330000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 11    coordinates: [  0.333333330000000,  0.186503510000000,  0.416666670000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 12    coordinates: [  0.186503510000000,  0.853170180000000,  0.583333330000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 13    coordinates: [  0.519836850000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 14    coordinates: [  0.480163150000000,  0.480163150000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 15    coordinates: [  0.813496490000000,  0.666666670000000,  0.916666670000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 16    coordinates: [  0.333333330000000,  0.146829820000000,  0.916666670000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 17    coordinates: [  0.000000000000000,  0.519836850000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 18    coordinates: [  0.853170180000000,  0.186503510000000,  0.916666670000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Bi # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.160947630000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.327614300000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.172385700000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.845518790000000,  0.000000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.845518790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.154481210000000,  0.154481210000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.821147880000000,  0.333333330000000,  0.083333330000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.005719040000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.666666670000000,  0.487814550000000,  0.083333330000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.512185450000000,  0.178852120000000,  0.083333330000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.494280960000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.660947630000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.505719040000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 32    coordinates: [  0.512185450000000,  0.333333330000000,  0.583333330000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 33    coordinates: [  0.666666670000000,  0.178852120000000,  0.583333330000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 34    coordinates: [  0.821147880000000,  0.487814550000000,  0.583333330000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 35    coordinates: [  0.487814550000000,  0.666666670000000,  0.416666670000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.339052370000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 37    coordinates: [  0.333333330000000,  0.821147880000000,  0.416666670000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 38    coordinates: [  0.178852120000000,  0.512185450000000,  0.416666670000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.827614300000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.994280960000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.839052370000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 42    coordinates: [  0.178852120000000,  0.666666670000000,  0.916666670000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 43    coordinates: [  0.333333330000000,  0.512185450000000,  0.916666670000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 44    coordinates: [  0.487814550000000,  0.821147880000000,  0.916666670000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 45    coordinates: [  0.154481210000000,  0.000000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.672385700000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 47    coordinates: [  0.000000000000000,  0.154481210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 48    coordinates: [  0.845518790000000,  0.845518790000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Br # 49    coordinates: [  0.260838750000000,  0.917541020000000,  0.144241960000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.944311330000000,  0.783975240000000,  0.094347510000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 51    coordinates: [  0.584207690000000,  0.990035620000000,  0.189091370000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.389022000000000,  0.506330580000000,  0.072319160000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 53    coordinates: [  0.009964380000000,  0.594172080000000,  0.189091370000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.493669420000000,  0.882691430000000,  0.072319160000000 ]    mass: 79.904000    reduced_to: 54  - symbol: Br # 55    coordinates: [  0.172997250000000,  0.450641910000000,  0.261014170000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.415792310000000,  0.405827920000000,  0.310908630000000 ]    mass: 79.904000    reduced_to: 56  - symbol: Br # 57    coordinates: [  0.656702280000000,  0.739161250000000,  0.144241960000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.549358090000000,  0.722355330000000,  0.261014170000000 ]    mass: 79.904000    reduced_to: 58  - symbol: Br # 59    coordinates: [  0.990035620000000,  0.584207690000000,  0.310908630000000 ]    mass: 79.904000    reduced_to: 59  - symbol: Br # 60    coordinates: [  0.072494590000000,  0.323368950000000,  0.022424700000000 ]    mass: 79.904000    reduced_to: 60  - symbol: Br # 61    coordinates: [  0.827002750000000,  0.277644670000000,  0.238985830000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.216024760000000,  0.160336080000000,  0.094347510000000 ]    mass: 79.904000    reduced_to: 62  - symbol: Br # 63    coordinates: [  0.676631050000000,  0.749125650000000,  0.022424700000000 ]    mass: 79.904000    reduced_to: 63  - symbol: Br # 64    coordinates: [  0.722355330000000,  0.549358090000000,  0.238985830000000 ]    mass: 79.904000    reduced_to: 64  - symbol: Br # 65    coordinates: [  0.277644670000000,  0.827002750000000,  0.261014170000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.250874350000000,  0.927505410000000,  0.022424700000000 ]    mass: 79.904000    reduced_to: 66  - symbol: Br # 67    coordinates: [  0.839663920000000,  0.055688670000000,  0.094347510000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.450641910000000,  0.172997250000000,  0.238985830000000 ]    mass: 79.904000    reduced_to: 68  - symbol: Br # 69    coordinates: [  0.405827920000000,  0.415792310000000,  0.189091370000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.082458980000000,  0.343297720000000,  0.144241960000000 ]    mass: 79.904000    reduced_to: 70  - symbol: Br # 71    coordinates: [  0.117308570000000,  0.610978000000000,  0.072319160000000 ]    mass: 79.904000    reduced_to: 71  - symbol: Br # 72    coordinates: [  0.594172080000000,  0.009964380000000,  0.310908630000000 ]    mass: 79.904000    reduced_to: 72  - symbol: Br # 73    coordinates: [  0.927505410000000,  0.250874350000000,  0.477575300000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 74    coordinates: [  0.610978000000000,  0.117308570000000,  0.427680840000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 75    coordinates: [  0.250874350000000,  0.323368950000000,  0.522424700000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 76    coordinates: [  0.055688670000000,  0.839663920000000,  0.405652490000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 77    coordinates: [  0.676631050000000,  0.927505410000000,  0.522424700000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 78    coordinates: [  0.160336080000000,  0.216024760000000,  0.405652490000000 ]    mass: 79.904000    reduced_to: 54  - symbol: Br # 79    coordinates: [  0.839663920000000,  0.783975240000000,  0.594347510000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 80    coordinates: [  0.082458980000000,  0.739161250000000,  0.644241960000000 ]    mass: 79.904000    reduced_to: 56  - symbol: Br # 81    coordinates: [  0.323368950000000,  0.072494590000000,  0.477575300000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 82    coordinates: [  0.216024760000000,  0.055688670000000,  0.594347510000000 ]    mass: 79.904000    reduced_to: 58  - 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