# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/013a95b7-1843-4c5e-afee-27a051896974/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 Bi(BO2)3 / P2_1/c (14) / materials id 556548](https://mdr.nims.go.jp/datasets/944d2056-e061-40c5-b0ae-e3b61c9ae9a9)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.407134050000000,     0.000000000000000,     0.011465010000000 ] # a  - [     0.000000000000000,     6.676335540000000,     0.000000000000000 ] # b  - [    -1.274977330000000,     0.000000000000000,    13.996348490000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.768331490000000,  0.198424090000000,  0.428742870000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.231668510000000,  0.801575910000000,  0.571257130000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.231668510000000,  0.698424090000000,  0.071257130000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.768331490000000,  0.301575910000000,  0.928742870000000 ]    mass: 208.980400  - symbol: B  # 5    coordinates: [  0.830965290000000,  0.811751860000000,  0.254137900000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.169034710000000,  0.188248140000000,  0.745862100000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.873332740000000,  0.079562120000000,  0.139437270000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.830965290000000,  0.688248140000000,  0.754137900000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.659420640000000,  0.760239290000000,  0.914371410000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.169034710000000,  0.311751860000000,  0.245862100000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.126667260000000,  0.920437880000000,  0.860562730000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.126667260000000,  0.579562120000000,  0.360562730000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.873332740000000,  0.420437880000000,  0.639437270000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.340579360000000,  0.239760710000000,  0.085628590000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.340579360000000,  0.260239290000000,  0.585628590000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.659420640000000,  0.739760710000000,  0.414371410000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.342810520000000,  0.813067440000000,  0.928135360000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.156663710000000,  0.440041920000000,  0.593705450000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.761082490000000,  0.621732400000000,  0.660710670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.843336290000000,  0.559958080000000,  0.406294550000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.338208510000000,  0.134588190000000,  0.672771240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.657189480000000,  0.186932560000000,  0.071864640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.070367110000000,  0.817191700000000,  0.767851300000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.238068760000000,  0.367923410000000,  0.002596200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.156663710000000,  0.059958080000000,  0.093705450000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.661791490000000,  0.634588190000000,  0.827228760000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.657189480000000,  0.313067440000000,  0.571864640000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.238917510000000,  0.121732400000000,  0.839289330000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.661791490000000,  0.865411810000000,  0.327228760000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.338208510000000,  0.365411810000000,  0.172771240000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.929632890000000,  0.317191700000000,  0.732148700000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.761931240000000,  0.867923410000000,  0.497403800000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.761931240000000,  0.632076590000000,  0.997403800000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.238068760000000,  0.132076590000000,  0.502596200000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.761082490000000,  0.878267600000000,  0.160710670000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.843336290000000,  0.940041920000000,  0.906294550000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.070367110000000,  0.682808300000000,  0.267851300000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.929632890000000,  0.182808300000000,  0.232148700000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.342810520000000,  0.686932560000000,  0.428135360000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.238917510000000,  0.378267600000000,  0.339289330000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.226851071006290,     0.000000000000000,     0.020664673577247 ] # a*  - [     0.000000000000000,     0.149782765412057,     0.000000000000000 ] # b*  - [    -0.000185823452414,     0.000000000000000,     0.071430279120664 ] # c*unit_cell:  lattice:  - [     4.407134050000000,     0.000000000000000,     0.011465010000000 ] # a  - [     0.000000000000000,     6.676335540000000,     0.000000000000000 ] # b  - [    -1.274977330000000,     0.000000000000000,    13.996348490000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.768331490000000,  0.198424090000000,  0.428742870000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.231668510000000,  0.801575910000000,  0.571257130000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.231668510000000,  0.698424090000000,  0.071257130000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.768331490000000,  0.301575910000000,  0.928742870000000 ]    mass: 208.980400    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.830965290000000,  0.811751860000000,  0.254137900000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.169034710000000,  0.188248140000000,  0.745862100000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.873332740000000,  0.079562120000000,  0.139437270000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.830965290000000,  0.688248140000000,  0.754137900000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.659420640000000,  0.760239290000000,  0.914371410000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.169034710000000,  0.311751860000000,  0.245862100000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.126667260000000,  0.920437880000000,  0.860562730000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.126667260000000,  0.579562120000000,  0.360562730000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.873332740000000,  0.420437880000000,  0.639437270000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.340579360000000,  0.239760710000000,  0.085628590000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.340579360000000,  0.260239290000000,  0.585628590000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.659420640000000,  0.739760710000000,  0.414371410000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.342810520000000,  0.813067440000000,  0.928135360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.156663710000000,  0.440041920000000,  0.593705450000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.761082490000000,  0.621732400000000,  0.660710670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.843336290000000,  0.559958080000000,  0.406294550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.338208510000000,  0.134588190000000,  0.672771240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.657189480000000,  0.186932560000000,  0.071864640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.070367110000000,  0.817191700000000,  0.767851300000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.238068760000000,  0.367923410000000,  0.002596200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.156663710000000,  0.059958080000000,  0.093705450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.661791490000000,  0.634588190000000,  0.827228760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.657189480000000,  0.313067440000000,  0.571864640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.238917510000000,  0.121732400000000,  0.839289330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.661791490000000,  0.865411810000000,  0.327228760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.338208510000000,  0.365411810000000,  0.172771240000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.929632890000000,  0.317191700000000,  0.732148700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.761931240000000,  0.867923410000000,  0.497403800000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.761931240000000,  0.632076590000000,  0.997403800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.238068760000000,  0.132076590000000,  0.502596200000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.761082490000000,  0.878267600000000,  0.160710670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.843336290000000,  0.940041920000000,  0.906294550000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.070367110000000,  0.682808300000000,  0.267851300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.929632890000000,  0.182808300000000,  0.232148700000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.342810520000000,  0.686932560000000,  0.428135360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.238917510000000,  0.378267600000000,  0.339289330000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     8.814268100000000,     0.000000000000000,     0.022930020000000 ] # a  - [     0.000000000000000,     6.676335540000000,     0.000000000000000 ] # b  - [    -1.274977330000000,     0.000000000000000,    13.996348490000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.384165745000000,  0.198424090000000,  0.428742870000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.884165745000000,  0.198424090000000,  0.428742870000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.115834255000000,  0.801575910000000,  0.571257130000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.615834255000000,  0.801575910000000,  0.571257130000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 5    coordinates: [  0.115834255000000,  0.698424090000000,  0.071257130000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.615834255000000,  0.698424090000000,  0.071257130000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.384165745000000,  0.301575910000000,  0.928742870000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.884165745000000,  0.301575910000000,  0.928742870000000 ]    mass: 208.980400    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.415482645000000,  0.811751860000000,  0.254137900000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.915482645000000,  0.811751860000000,  0.254137900000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.084517355000000,  0.188248140000000,  0.745862100000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.584517355000000,  0.188248140000000,  0.745862100000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.436666370000000,  0.079562120000000,  0.139437270000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.936666370000000,  0.079562120000000,  0.139437270000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.415482645000000,  0.688248140000000,  0.754137900000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.915482645000000,  0.688248140000000,  0.754137900000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 17    coordinates: [  0.329710320000000,  0.760239290000000,  0.914371410000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.829710320000000,  0.760239290000000,  0.914371410000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.084517355000000,  0.311751860000000,  0.245862100000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.584517355000000,  0.311751860000000,  0.245862100000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.063333630000000,  0.920437880000000,  0.860562730000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.563333630000000,  0.920437880000000,  0.860562730000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.063333630000000,  0.579562120000000,  0.360562730000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.563333630000000,  0.579562120000000,  0.360562730000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.436666370000000,  0.420437880000000,  0.639437270000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.936666370000000,  0.420437880000000,  0.639437270000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.170289680000000,  0.239760710000000,  0.085628590000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.670289680000000,  0.239760710000000,  0.085628590000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.170289680000000,  0.260239290000000,  0.585628590000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.670289680000000,  0.260239290000000,  0.585628590000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.329710320000000,  0.739760710000000,  0.414371410000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.829710320000000,  0.739760710000000,  0.414371410000000 ]    mass: 10.811000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.171405260000000,  0.813067440000000,  0.928135360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.671405260000000,  0.813067440000000,  0.928135360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.078331855000000,  0.440041920000000,  0.593705450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.578331855000000,  0.440041920000000,  0.593705450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.380541245000000,  0.621732400000000,  0.660710670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.880541245000000,  0.621732400000000,  0.660710670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.421668145000000,  0.559958080000000,  0.406294550000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.921668145000000,  0.559958080000000,  0.406294550000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.169104255000000,  0.134588190000000,  0.672771240000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.669104255000000,  0.134588190000000,  0.672771240000000 ]    mass: 15.999400    reduced_to: 41  - 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