# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10147694-b5c1-4924-8318-98a0d7b6198b/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 Na3BiO4 / Cmmm (65) / materials id 752910](https://mdr.nims.go.jp/datasets/29227388-f129-44a4-a955-bb399f731252)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmmm"  number: 65  Hall_symbol: "-C 2 2"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,   3 ]primitive_cell:  lattice:  - [     3.363339780000000,    -4.704886410000000,     0.000000000000000 ] # a  - [     3.363339780000000,     4.704886410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.311363140000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Bi # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: O  # 5    coordinates: [  0.776547530000000,  0.776547530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.782043450000000,  0.217956550000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.223452470000000,  0.223452470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.217956550000000,  0.782043450000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.148661756678060,    -0.106272491284226,     0.000000000000000 ] # a*  - [     0.148661756678060,     0.106272491284226,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.301990436482300 ] # c*unit_cell:  lattice:  - [     6.726679560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.409772820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.311363140000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Bi # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.276547530000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.717956550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.223452470000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.782043450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.776547530000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.217956550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.723452470000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.282043450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12supercell:  lattice:  - [    13.453359120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.409772820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.934089419999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.625000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 13    coordinates: [  0.125000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.625000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 16    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 17    coordinates: [  0.125000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 18    coordinates: [  0.625000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 19    coordinates: [  0.375000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.875000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.375000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.875000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 31    coordinates: [  0.375000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 32    coordinates: [  0.875000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 33    coordinates: [  0.375000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 34    coordinates: [  0.875000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 35    coordinates: [  0.375000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 36    coordinates: [  0.875000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 13  - symbol: Bi # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 42    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.138273765000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.638273765000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.138273765000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.638273765000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.138273765000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.638273765000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.717956550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.717956550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.717956550000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.717956550000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.250000000000000,  0.717956550000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.717956550000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.111726235000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.611726235000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.111726235000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.611726235000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.111726235000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.611726235000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.782043450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.782043450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.782043450000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.782043450000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.782043450000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.782043450000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 73    coordinates: [  0.388273765000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.888273765000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.388273765000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.888273765000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 77    coordinates: [  0.388273765000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 78    coordinates: [  0.888273765000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.217956550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.217956550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.217956550000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.500000000000000,  0.217956550000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.217956550000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.500000000000000,  0.217956550000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 85    coordinates: [  0.361726235000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 86    coordinates: [  0.861726235000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 87    coordinates: [  0.361726235000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 88    coordinates: [  0.861726235000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 89    coordinates: [  0.361726235000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 90    coordinates: [  0.861726235000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 91    coordinates: [  0.250000000000000,  0.282043450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 92    coordinates: [  0.750000000000000,  0.282043450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 93    coordinates: [  0.250000000000000,  0.282043450000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 94    coordinates: [  0.750000000000000,  0.282043450000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 95    coordinates: [  0.250000000000000,  0.282043450000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 96    coordinates: [  0.750000000000000,  0.282043450000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 67born_effective_charge:- # 1 (Na)  - [  0.974676710000000, -0.338624850000000,  0.000000000000000 ]  - [ -0.566052890000000,  0.981188090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.946058250000000 ]- # 2 (Na)  - [  1.506000340000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.476885680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.032830400000000 ]- # 3 (Na)  - [  0.974676710000000,  0.338624850000000,  0.000000000000000 ]  - [  0.566052890000000,  0.981188090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.946058250000000 ]- # 4 (Bi)  - [  2.378153580000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.860642930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.839153180000000 ]- # 5 (O)  - [ -1.822372580000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.164794560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.958887330000000 ]- # 6 (O)  - [ -1.094381090000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.985157830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.423162710000000 ]- # 7 (O)  - [ -1.822372580000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.164794560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.958887330000000 ]- # 8 (O)  - [ -1.094381090000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.985157830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.423162710000000 ]dielectric_constant:  - [  3.775774150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.120477170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.274850690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0418880200000000,  0.0106847200000000,  0.0000000000000000 ]  - [   0.0005080000000000, -0.0001622300000000,  0.0000000000000000 ]  - [  -0.0016047500000000,  0.0005462600000000, -0.0000043700000000 ]  - [   0.0003966600000000, -0.0001290200000000,  0.0000047800000000 ]  - [  -0.0016047500000000,  0.0005462600000000,  0.0000043700000000 ]  - [   0.0003966600000000, -0.0001290200000000, -0.0000047800000000 ]  - 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