# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef6caa82-6ba8-4911-b38a-b80c78638618/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 Bi12PbO20 / I23 (197) / materials id 667342](https://mdr.nims.go.jp/datasets/7fc20691-5fff-456b-9f0e-b6b9bc6f0a83)

## 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: "I23"  number: 197  Hall_symbol: "I 2 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.100826935000000,     5.100826935000000,     5.100826935000000 ] # a  - [     5.100826935000000,    -5.100826935000000,     5.100826935000000 ] # b  - [     5.100826935000000,     5.100826935000000,    -5.100826935000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.852981650000000,  0.188760910000000,  0.691723020000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.497037890000000,  0.161258630000000,  0.308276980000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.147018350000000,  0.838741370000000,  0.335779260000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.335779260000000,  0.147018350000000,  0.838741370000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.308276980000000,  0.497037890000000,  0.161258630000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.188760910000000,  0.691723020000000,  0.852981650000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.161258630000000,  0.308276980000000,  0.497037890000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.811239090000000,  0.664220740000000,  0.502962110000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.838741370000000,  0.335779260000000,  0.147018350000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.664220740000000,  0.502962110000000,  0.811239090000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.502962110000000,  0.811239090000000,  0.664220740000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.691723020000000,  0.852981650000000,  0.188760910000000 ]    mass: 208.980400  - symbol: Pb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: O  # 14    coordinates: [  0.381663960000000,  0.639723330000000,  0.757273710000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.882449620000000,  0.624390250000000,  0.242726290000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.235451300000000,  0.235451300000000,  0.235451300000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.764548700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.360276670000000,  0.741940630000000,  0.117550380000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.741940630000000,  0.117550380000000,  0.360276670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.242726290000000,  0.882449620000000,  0.624390250000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.117550380000000,  0.360276670000000,  0.741940630000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.374602440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.258059370000000,  0.618336040000000,  0.375609750000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.757273710000000,  0.381663960000000,  0.639723330000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.624390250000000,  0.242726290000000,  0.882449620000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.374602440000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.764548700000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.375609750000000,  0.258059370000000,  0.618336040000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.764548700000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.625397560000000,  0.625397560000000,  0.625397560000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.374602440000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.618336040000000,  0.375609750000000,  0.258059370000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.639723330000000,  0.757273710000000,  0.381663960000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098023321781255,     0.098023321781255 ] # a*  - [     0.098023321781255,     0.000000000000000,     0.098023321781255 ] # b*  - [     0.098023321781255,     0.098023321781255,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.201653869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.201653869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.201653869999999 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.513751140000000,  0.177971880000000,  0.675009770000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.486248860000000,  0.822028120000000,  0.675009770000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.013751140000000,  0.322028120000000,  0.824990230000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.824990230000000,  0.013751140000000,  0.322028120000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.675009770000000,  0.486248860000000,  0.822028120000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.177971880000000,  0.675009770000000,  0.513751140000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.822028120000000,  0.675009770000000,  0.486248860000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.677971880000000,  0.824990230000000,  0.986248860000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.322028120000000,  0.824990230000000,  0.013751140000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.824990230000000,  0.986248860000000,  0.677971880000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.986248860000000,  0.677971880000000,  0.824990230000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.675009770000000,  0.513751140000000,  0.177971880000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.013751140000000,  0.677971880000000,  0.175009770000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 14    coordinates: [  0.986248860000000,  0.322028120000000,  0.175009770000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 15    coordinates: [  0.513751140000000,  0.822028120000000,  0.324990230000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 16    coordinates: [  0.324990230000000,  0.513751140000000,  0.822028120000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 17    coordinates: [  0.175009770000000,  0.986248860000000,  0.322028120000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 18    coordinates: [  0.677971880000000,  0.175009770000000,  0.013751140000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 19    coordinates: [  0.322028120000000,  0.175009770000000,  0.986248860000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 20    coordinates: [  0.177971880000000,  0.324990230000000,  0.486248860000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 21    coordinates: [  0.822028120000000,  0.324990230000000,  0.513751140000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.324990230000000,  0.486248860000000,  0.177971880000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 23    coordinates: [  0.486248860000000,  0.177971880000000,  0.324990230000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.175009770000000,  0.013751140000000,  0.677971880000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Pb # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.007666540000000,  0.749607170000000,  0.632056790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.492333460000000,  0.750392830000000,  0.132056790000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.617725650000000,  0.617725650000000,  0.617725650000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.882274350000000,  0.882274350000000,  0.117725650000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.749607170000000,  0.367943210000000,  0.992333460000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.367943210000000,  0.992333460000000,  0.749607170000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.132056790000000,  0.492333460000000,  0.750392830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.992333460000000,  0.749607170000000,  0.367943210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.687301220000000,  0.687301220000000,  0.312698780000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.867943210000000,  0.507666540000000,  0.750392830000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.632056790000000,  0.007666540000000,  0.749607170000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.750392830000000,  0.132056790000000,  0.492333460000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.187301220000000,  0.812698780000000,  0.187301220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.882274350000000,  0.117725650000000,  0.882274350000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.750392830000000,  0.867943210000000,  0.507666540000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.617725650000000,  0.382274350000000,  0.382274350000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.812698780000000,  0.812698780000000,  0.812698780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.312698780000000,  0.687301220000000,  0.687301220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.507666540000000,  0.750392830000000,  0.867943210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.749607170000000,  0.632056790000000,  0.007666540000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.507666540000000,  0.249607170000000,  0.132056790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 48    coordinates: [  0.992333460000000,  0.250392830000000,  0.632056790000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 49    coordinates: [  0.117725650000000,  0.117725650000000,  0.117725650000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 50    coordinates: [  0.382274350000000,  0.382274350000000,  0.617725650000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 51    coordinates: [  0.249607170000000,  0.867943210000000,  0.492333460000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 52    coordinates: [  0.867943210000000,  0.492333460000000,  0.249607170000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 53    coordinates: [  0.632056790000000,  0.992333460000000,  0.250392830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.492333460000000,  0.249607170000000,  0.867943210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 55    coordinates: [  0.187301220000000,  0.187301220000000,  0.812698780000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.367943210000000,  0.007666540000000,  0.250392830000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 57    coordinates: [  0.132056790000000,  0.507666540000000,  0.249607170000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.250392830000000,  0.632056790000000,  0.992333460000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.687301220000000,  0.312698780000000,  0.687301220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.382274350000000,  0.617725650000000,  0.382274350000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.250392830000000,  0.367943210000000,  0.007666540000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.117725650000000,  0.882274350000000,  0.882274350000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 63    coordinates: [  0.312698780000000,  0.312698780000000,  0.312698780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.812698780000000,  0.187301220000000,  0.187301220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.007666540000000,  0.250392830000000,  0.367943210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.249607170000000,  0.132056790000000,  0.507666540000000 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [    10.201653869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.201653869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.201653869999999 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.513751140000000,  0.177971880000000,  0.675009770000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.486248860000000,  0.822028120000000,  0.675009770000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.013751140000000,  0.322028120000000,  0.824990230000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.824990230000000,  0.013751140000000,  0.322028120000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.675009770000000,  0.486248860000000,  0.822028120000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.177971880000000,  0.675009770000000,  0.513751140000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.822028120000000,  0.675009770000000,  0.486248860000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.677971880000000,  0.824990230000000,  0.986248860000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.322028120000000,  0.824990230000000,  0.013751140000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.824990230000000,  0.986248860000000,  0.677971880000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.986248860000000,  0.677971880000000,  0.824990230000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.675009770000000,  0.513751140000000,  0.177971880000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.013751140000000,  0.677971880000000,  0.175009770000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 14    coordinates: [  0.986248860000000,  0.322028120000000,  0.175009770000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 15    coordinates: [  0.513751140000000,  0.822028120000000,  0.324990230000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 16    coordinates: [  0.324990230000000,  0.513751140000000,  0.822028120000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 17    coordinates: [  0.175009770000000,  0.986248860000000,  0.322028120000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 18    coordinates: [  0.677971880000000,  0.175009770000000,  0.013751140000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 19    coordinates: [  0.322028120000000,  0.175009770000000,  0.986248860000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 20    coordinates: [  0.177971880000000,  0.324990230000000,  0.486248860000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 21    coordinates: [  0.822028120000000,  0.324990230000000,  0.513751140000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.324990230000000,  0.486248860000000,  0.177971880000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 23    coordinates: [  0.486248860000000,  0.177971880000000,  0.324990230000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.175009770000000,  0.013751140000000,  0.677971880000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Pb # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.007666540000000,  0.749607170000000,  0.632056790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.492333460000000,  0.750392830000000,  0.132056790000000 ]    mass: 15.999400    reduced_to: 28  - 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