# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e4fdc78-ffb8-4bce-9101-61a653d49ced/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 Na2BiO3 / C2/c (15) / materials id 761686](https://mdr.nims.go.jp/datasets/be3dfae8-7283-4fbb-b0e5-76e1ad768daa)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [     2.953781975000000,    -5.108663045000000,    -0.001429705000000 ] # a  - [     2.953781975000000,     5.108663045000000,    -0.001429705000000 ] # b  - [    -1.866008260000000,     0.000000000000000,    11.053603830000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.322052480000000,  0.150954160000000,  0.002232840000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.150954160000000,  0.322052480000000,  0.502232840000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.914569250000000,  0.085430750000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.085430750000000,  0.914569250000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.849045840000000,  0.677947520000000,  0.497767160000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.677947520000000,  0.849045840000000,  0.997767160000000 ]    mass: 22.989769  - symbol: Bi # 9    coordinates: [  0.580723790000000,  0.419276210000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.247951740000000,  0.752048260000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.419276210000000,  0.580723790000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.752048260000000,  0.247951740000000,  0.250000000000000 ]    mass: 208.980400  - symbol: O  # 13    coordinates: [  0.222088260000000,  0.021872560000000,  0.637497640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.577302470000000,  0.092805130000000,  0.858939010000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.021872560000000,  0.222088260000000,  0.137497640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.297721450000000,  0.497532790000000,  0.863444610000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.092805130000000,  0.577302470000000,  0.358939010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.497532790000000,  0.297721450000000,  0.363444610000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.502467210000000,  0.702278550000000,  0.636555390000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.907194870000000,  0.422697530000000,  0.641060990000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.702278550000000,  0.502467210000000,  0.136555390000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.978127440000000,  0.777911740000000,  0.862502360000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.422697530000000,  0.907194870000000,  0.141060990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.777911740000000,  0.978127440000000,  0.362502360000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.169288343825595,    -0.097872965117432,     0.028578321853994 ] # a*  - [     0.169288343825595,     0.097872965117432,     0.028578321853994 ] # b*  - [     0.000043792485298,     0.000000000000000,     0.090475625191580 ] # c*unit_cell:  lattice:  - [     5.907563950000000,     0.000000000000000,    -0.002859410000000 ] # a  - [     0.000000000000000,    10.217326090000000,     0.000000000000000 ] # b  - [    -1.866008260000000,     0.000000000000000,    11.053603830000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.236503320000000,  0.914450840000000,  0.002232840000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.236503320000000,  0.085549160000000,  0.502232840000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.585430750000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.414569250000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.763496680000000,  0.914450840000000,  0.497767160000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.763496680000000,  0.085549160000000,  0.997767160000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.736503320000000,  0.414450840000000,  0.002232840000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.736503320000000,  0.585549160000000,  0.502232840000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.085430750000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.914569250000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.263496680000000,  0.414450840000000,  0.497767160000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.263496680000000,  0.585549160000000,  0.997767160000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.919276210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.500000000000000,  0.252048260000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.500000000000000,  0.080723790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.747951740000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.419276210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.752048260000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.580723790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.000000000000000,  0.247951740000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.121980410000000,  0.899892150000000,  0.637497640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.335053800000000,  0.757751330000000,  0.858939010000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.121980410000000,  0.100107850000000,  0.137497640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.397627120000000,  0.099905670000000,  0.863444610000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.335053800000000,  0.242248670000000,  0.358939010000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.397627120000000,  0.900094330000000,  0.363444610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.602372880000000,  0.099905670000000,  0.636555390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.664946200000000,  0.757751330000000,  0.641060990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.602372880000000,  0.900094330000000,  0.136555390000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.878019590000000,  0.899892150000000,  0.862502360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.664946200000000,  0.242248670000000,  0.141060990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.878019590000000,  0.100107850000000,  0.362502360000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.621980410000000,  0.399892150000000,  0.637497640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.835053800000000,  0.257751330000000,  0.858939010000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.621980410000000,  0.600107850000000,  0.137497640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.897627120000000,  0.599905670000000,  0.863444610000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.835053800000000,  0.742248670000000,  0.358939010000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.897627120000000,  0.400094330000000,  0.363444610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.102372880000000,  0.599905670000000,  0.636555390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.164946200000000,  0.257751330000000,  0.641060990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.102372880000000,  0.400094330000000,  0.136555390000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.378019590000000,  0.399892150000000,  0.862502360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.164946200000000,  0.742248670000000,  0.141060990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.378019590000000,  0.600107850000000,  0.362502360000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    11.815127900000000,     0.000000000000000,    -0.005718820000000 ] # a  - [     0.000000000000000,    10.217326090000000,     0.000000000000000 ] # b  - [    -1.866008260000000,     0.000000000000000,    11.053603830000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.118251660000000,  0.914450840000000,  0.002232840000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.618251660000000,  0.914450840000000,  0.002232840000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.118251660000000,  0.085549160000000,  0.502232840000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.618251660000000,  0.085549160000000,  0.502232840000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.250000000000000,  0.585430750000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.585430750000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.250000000000000,  0.414569250000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.750000000000000,  0.414569250000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.381748340000000,  0.914450840000000,  0.497767160000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.881748340000000,  0.914450840000000,  0.497767160000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 13    coordinates: [  0.375000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.875000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.381748340000000,  0.085549160000000,  0.997767160000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.881748340000000,  0.085549160000000,  0.997767160000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 17    coordinates: [  0.368251660000000,  0.414450840000000,  0.002232840000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.868251660000000,  0.414450840000000,  0.002232840000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.368251660000000,  0.585549160000000,  0.502232840000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 20    coordinates: [  0.868251660000000,  0.585549160000000,  0.502232840000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 21    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 22    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 23    coordinates: [  0.000000000000000,  0.085430750000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.085430750000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.914569250000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.914569250000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 27    coordinates: [  0.131748340000000,  0.414450840000000,  0.497767160000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 28    coordinates: [  0.631748340000000,  0.414450840000000,  0.497767160000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 29    coordinates: [  0.125000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 30    coordinates: [  0.625000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 31    coordinates: [  0.131748340000000,  0.585549160000000,  0.997767160000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 32    coordinates: [  0.631748340000000,  0.585549160000000,  0.997767160000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Bi # 33    coordinates: [  0.250000000000000,  0.919276210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 34    coordinates: [  0.750000000000000,  0.919276210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 35    coordinates: [  0.250000000000000,  0.252048260000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 36    coordinates: [  0.750000000000000,  0.252048260000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 37    coordinates: [  0.250000000000000,  0.080723790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.750000000000000,  0.080723790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.250000000000000,  0.747951740000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 40    coordinates: [  0.750000000000000,  0.747951740000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 41    coordinates: [  0.000000000000000,  0.419276210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 42    coordinates: [  0.500000000000000,  0.419276210000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 43    coordinates: [  0.000000000000000,  0.752048260000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 44    coordinates: [  0.500000000000000,  0.752048260000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 45    coordinates: [  0.000000000000000,  0.580723790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 46    coordinates: [  0.500000000000000,  0.580723790000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 47    coordinates: [  0.000000000000000,  0.247951740000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 48    coordinates: [  0.500000000000000,  0.247951740000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.060990205000000,  0.899892150000000,  0.637497640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.560990205000000,  0.899892150000000,  0.637497640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.167526900000000,  0.757751330000000,  0.858939010000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.667526900000000,  0.757751330000000,  0.858939010000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.060990205000000,  0.100107850000000,  0.137497640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.560990205000000,  0.100107850000000,  0.137497640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.198813560000000,  0.099905670000000,  0.863444610000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.698813560000000,  0.099905670000000,  0.863444610000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.167526900000000,  0.242248670000000,  0.358939010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.667526900000000,  0.242248670000000,  0.358939010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.198813560000000,  0.900094330000000,  0.363444610000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.698813560000000,  0.900094330000000,  0.363444610000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.301186440000000,  0.099905670000000,  0.636555390000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.801186440000000,  0.099905670000000,  0.636555390000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.332473100000000,  0.757751330000000,  0.641060990000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.832473100000000,  0.757751330000000,  0.641060990000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.301186440000000,  0.900094330000000,  0.136555390000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.801186440000000,  0.900094330000000,  0.136555390000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.439009795000000,  0.899892150000000,  0.862502360000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.939009795000000,  0.899892150000000,  0.862502360000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.332473100000000,  0.242248670000000,  0.141060990000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.832473100000000,  0.242248670000000,  0.141060990000000 ]    mass: 15.999400    reduced_to: 69  - 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