# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/534941bd-12fe-4826-9e20-501a6620fd48/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 U(BiO3)2 / P-3m1 (164) / materials id 548598](https://mdr.nims.go.jp/datasets/b7966273-80ab-4232-965f-5951cc70f4f7)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.851711850000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.925855930000000,     3.335680309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.610992449999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.580274440000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.419725560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.953580050000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.046419950000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.210969240000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.789030760000000 ]    mass: 15.999400  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.341903950000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.658096050000000 ]    mass: 208.980400  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.259624821103894,     0.149894460748885,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.299788920719444,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.104047527370599 ] # c*unit_cell:  lattice:  - [     3.851711850000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.925855930000000,     3.335680310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.610992449999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.419725560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.953580050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.046419950000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.210969240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.789030760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.341903950000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.658096050000000 ]    mass: 208.980400    reduced_to: 8  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9supercell:  lattice:  - [    11.555135549999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.777567790000000,    10.007040929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.610992449999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.580274440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.419725560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.953580050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.046419950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.210969240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.789030760000000 ]    mass: 15.999400    reduced_to: 46  - symbol: Bi # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.341903950000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.658096050000000 ]    mass: 208.980400    reduced_to: 64  - symbol: U  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.862704160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.862704160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.225276950000000 ]- # 2 (O)  - [ -2.862704160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.862704160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.225276950000000 ]- # 3 (O)  - [ -3.926939090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.926939090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777779680000000 ]- # 4 (O)  - [ -3.926939090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.926939090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777779680000000 ]- # 5 (O)  - [ -2.056427780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.056427780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.763815580000000 ]- # 6 (O)  - [ -2.056427780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.056427780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.763815580000000 ]- # 7 (Bi)  - [  4.814993680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.814993680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.022214320000000 ]- # 8 (Bi)  - [  4.814993680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.814993680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.022214320000000 ]- # 9 (U)  - [  8.062154710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.062154710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.489315780000000 ]dielectric_constant:  - [  8.331636400000001, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.331636400000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.478940650000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0737793900000000, -0.0010085900000000, -0.0006383400000000 ]  - [   0.0051328500000000, -0.0038048100000000, -0.0023628100000000 ]  - [   0.0051405500000000,  0.0038050100000000,  0.0021084500000000 ]  - [  -0.0023923400000000, -0.0081329400000000,  0.0035734400000000 ]  - [  -0.0024076400000000,  0.0081794300000000, -0.0038630200000000 ]  - [   0.0010715700000000,  0.0000029500000000, -0.0001299400000000 ]  - [  -0.0024173400000000, -0.0005462200000000,  0.0013607300000000 ]  - [   0.0010720200000000,  0.0000020400000000, -0.0001299900000000 ]  - [  -0.0023827300000000,  0.0005451200000000, -0.0016041800000000 ]  - [   0.0097101900000000, -0.0087364700000000,  0.0118405600000000 ]  - [   0.0098088900000000,  0.0088985700000000, -0.0117389000000000 ]  - [   0.0019983800000000,  0.0000009900000000,  0.0001257400000000 ]  - [   0.0017174100000000, -0.0001556400000000,  0.0005540900000000 ]  - [  -0.0040940800000000,  0.0000005100000000,  0.0001296700000000 ]  - [   0.0017216900000000,  0.0001665100000000, -0.0002975200000000 ]  - [  -0.0055120300000000,  0.0000641700000000,  0.0001679500000000 ]  - [  -0.0004048900000000, -0.0021383600000000, -0.0002802500000000 ]  - [  -0.0003932800000000,  0.0021280200000000,  0.0005362900000000 ]  - 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