# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57b9feb5-de86-490e-9017-1dd42ff82459/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 Bi13O20 / I23 (197) / materials id 32597](https://mdr.nims.go.jp/datasets/ed0adfb9-bca2-4752-bd24-22065928b050)

## 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:  - [    -5.113587755000000,     5.113587755000000,     5.113587755000000 ] # a  - [     5.113587755000000,    -5.113587755000000,     5.113587755000000 ] # b  - [     5.113587755000000,     5.113587755000000,    -5.113587755000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.502465350000000,  0.838035330000000,  0.690771780000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.811693570000000,  0.309228220000000,  0.147263550000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.664430020000000,  0.852736450000000,  0.161964670000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.309228220000000,  0.147263550000000,  0.811693570000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.497534650000000,  0.188306430000000,  0.335569980000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.161964670000000,  0.664430020000000,  0.852736450000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.838035330000000,  0.690771780000000,  0.502465350000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.335569980000000,  0.497534650000000,  0.188306430000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.147263550000000,  0.811693570000000,  0.309228220000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.690771780000000,  0.502465350000000,  0.838035330000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.852736450000000,  0.161964670000000,  0.664430020000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.188306430000000,  0.335569980000000,  0.497534650000000 ]    mass: 208.980400  - symbol: O  # 14    coordinates: [  0.638704880000000,  0.259163200000000,  0.884210780000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.241810580000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.758189420000000,  0.758189420000000,  0.758189420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.245505900000000,  0.620458320000000,  0.361295120000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.369373220000000,  0.369373220000000,  0.369373220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.630626780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.259163200000000,  0.884210780000000,  0.638704880000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.361295120000000,  0.245505900000000,  0.620458320000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.379541680000000,  0.625047580000000,  0.740836800000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.241810580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.884210780000000,  0.638704880000000,  0.259163200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.630626780000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.620458320000000,  0.361295120000000,  0.245505900000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.115789220000000,  0.374952420000000,  0.754494100000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.754494100000000,  0.115789220000000,  0.374952420000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.625047580000000,  0.740836800000000,  0.379541680000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.374952420000000,  0.754494100000000,  0.115789220000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.740836800000000,  0.379541680000000,  0.625047580000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.630626780000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.241810580000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.097778707231749,     0.097778707231749 ] # a*  - [     0.097778707231749,     0.000000000000000,     0.097778707231749 ] # b*  - [     0.097778707231749,     0.097778707231749,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.227175510000000,     0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,    10.227175510000000,     0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,    10.227175510000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.513170880000000,  0.177600900000000,  0.324864450000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.822399100000000,  0.324864450000000,  0.486829120000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.175135550000000,  0.986829120000000,  0.677600900000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.324864450000000,  0.486829120000000,  0.822399100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.013170880000000,  0.322399100000000,  0.175135550000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.677600900000000,  0.175135550000000,  0.986829120000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.177600900000000,  0.324864450000000,  0.513170880000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.175135550000000,  0.013170880000000,  0.322399100000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.486829120000000,  0.822399100000000,  0.324864450000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.324864450000000,  0.513170880000000,  0.177600900000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.986829120000000,  0.677600900000000,  0.175135550000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.322399100000000,  0.175135550000000,  0.013170880000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.013170880000000,  0.677600900000000,  0.824864450000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 15    coordinates: [  0.322399100000000,  0.824864450000000,  0.986829120000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 16    coordinates: [  0.675135550000000,  0.486829120000000,  0.177600900000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 18    coordinates: [  0.824864450000000,  0.986829120000000,  0.322399100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 19    coordinates: [  0.513170880000000,  0.822399100000000,  0.675135550000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 20    coordinates: [  0.177600900000000,  0.675135550000000,  0.486829120000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 21    coordinates: [  0.677600900000000,  0.824864450000000,  0.013170880000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 22    coordinates: [  0.675135550000000,  0.513170880000000,  0.822399100000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 23    coordinates: [  0.986829120000000,  0.322399100000000,  0.824864450000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 24    coordinates: [  0.824864450000000,  0.013170880000000,  0.677600900000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 25    coordinates: [  0.486829120000000,  0.177600900000000,  0.675135550000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 26    coordinates: [  0.822399100000000,  0.675135550000000,  0.513170880000000 ]    mass: 208.980400    reduced_to: 13  - symbol: O  # 27    coordinates: [  0.252334550000000,  0.631876230000000,  0.006828650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.620905290000000,  0.379094710000000,  0.620905290000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.379094710000000,  0.379094710000000,  0.379094710000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.368123770000000,  0.993171350000000,  0.252334550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.184686610000000,  0.184686610000000,  0.184686610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.315313390000000,  0.684686610000000,  0.315313390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.631876230000000,  0.006828650000000,  0.252334550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.252334550000000,  0.368123770000000,  0.993171350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.493171350000000,  0.247665450000000,  0.131876230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.120905290000000,  0.120905290000000,  0.879094710000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.006828650000000,  0.252334550000000,  0.631876230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.315313390000000,  0.315313390000000,  0.684686610000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.993171350000000,  0.252334550000000,  0.368123770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.506828650000000,  0.247665450000000,  0.868123770000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.868123770000000,  0.506828650000000,  0.247665450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.247665450000000,  0.131876230000000,  0.493171350000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.247665450000000,  0.868123770000000,  0.506828650000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.131876230000000,  0.493171350000000,  0.247665450000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.684686610000000,  0.315313390000000,  0.315313390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.879094710000000,  0.120905290000000,  0.120905290000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.752334550000000,  0.131876230000000,  0.506828650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 48    coordinates: [  0.120905290000000,  0.879094710000000,  0.120905290000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 49    coordinates: [  0.879094710000000,  0.879094710000000,  0.879094710000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 50    coordinates: [  0.868123770000000,  0.493171350000000,  0.752334550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 51    coordinates: [  0.684686610000000,  0.684686610000000,  0.684686610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 52    coordinates: [  0.815313390000000,  0.184686610000000,  0.815313390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 53    coordinates: [  0.131876230000000,  0.506828650000000,  0.752334550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.752334550000000,  0.868123770000000,  0.493171350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 55    coordinates: [  0.993171350000000,  0.747665450000000,  0.631876230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.620905290000000,  0.620905290000000,  0.379094710000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 57    coordinates: [  0.506828650000000,  0.752334550000000,  0.131876230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.815313390000000,  0.815313390000000,  0.184686610000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.493171350000000,  0.752334550000000,  0.868123770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.006828650000000,  0.747665450000000,  0.368123770000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.368123770000000,  0.006828650000000,  0.747665450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.747665450000000,  0.631876230000000,  0.993171350000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 63    coordinates: [  0.747665450000000,  0.368123770000000,  0.006828650000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.631876230000000,  0.993171350000000,  0.747665450000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.184686610000000,  0.815313390000000,  0.815313390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.379094710000000,  0.620905290000000,  0.620905290000000 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [    10.227175510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.227175510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.227175510000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.513170880000000,  0.177600900000000,  0.324864450000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.822399100000000,  0.324864450000000,  0.486829120000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.175135550000000,  0.986829120000000,  0.677600900000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.324864450000000,  0.486829120000000,  0.822399100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.013170880000000,  0.322399100000000,  0.175135550000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.677600900000000,  0.175135550000000,  0.986829120000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.177600900000000,  0.324864450000000,  0.513170880000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.175135550000000,  0.013170880000000,  0.322399100000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.486829120000000,  0.822399100000000,  0.324864450000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.324864450000000,  0.513170880000000,  0.177600900000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.986829120000000,  0.677600900000000,  0.175135550000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.322399100000000,  0.175135550000000,  0.013170880000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.013170880000000,  0.677600900000000,  0.824864450000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 15    coordinates: [  0.322399100000000,  0.824864450000000,  0.986829120000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 16    coordinates: [  0.675135550000000,  0.486829120000000,  0.177600900000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 18    coordinates: [  0.824864450000000,  0.986829120000000,  0.322399100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 19    coordinates: [  0.513170880000000,  0.822399100000000,  0.675135550000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 20    coordinates: [  0.177600900000000,  0.675135550000000,  0.486829120000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 21    coordinates: [  0.677600900000000,  0.824864450000000,  0.013170880000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 22    coordinates: [  0.675135550000000,  0.513170880000000,  0.822399100000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 23    coordinates: [  0.986829120000000,  0.322399100000000,  0.824864450000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 24    coordinates: [  0.824864450000000,  0.013170880000000,  0.677600900000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 25    coordinates: [  0.486829120000000,  0.177600900000000,  0.675135550000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 26    coordinates: [  0.822399100000000,  0.675135550000000,  0.513170880000000 ]    mass: 208.980400    reduced_to: 13  - symbol: O  # 27    coordinates: [  0.252334550000000,  0.631876230000000,  0.006828650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.620905290000000,  0.379094710000000,  0.620905290000000 ]    mass: 15.999400    reduced_to: 28  - 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