# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f710a456-98d8-480d-bb42-53572a30057a/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 27775](https://mdr.nims.go.jp/datasets/4dfc36c3-9c45-4ee5-9a7a-7cbd4c24078d)

## 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:  - [     3.875567940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.937783970000000,     3.356340289999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.464021020000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.789291170000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.210708830000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.415195320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.053253130000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.946746870000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.584804680000000 ]    mass: 15.999400  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.660382210000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.339617790000000 ]    mass: 208.980400  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.258026698404363,     0.148971783787752,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.297943567575504,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105663332518676 ] # c*unit_cell:  lattice:  - [     3.875567940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.937783970000000,     3.356340290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.464021020000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.210708830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.415195320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.053253130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.946746870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.584804680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.660382210000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.339617790000000 ]    mass: 208.980400    reduced_to: 8  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9supercell:  lattice:  - [    11.626703819999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.813351910000000,    10.069020869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.464021020000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.789291170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.210708830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.415195320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.053253130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.946746870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.584804680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: Bi # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.660382210000000 ]    mass: 208.980400    reduced_to: 55  - symbol: Bi # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.339617790000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.339617790000000 ]    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)  - [ -1.927172290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.927172290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.514542630000000 ]- # 2 (O)  - [ -1.927172290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.927172290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.514542630000000 ]- # 3 (O)  - [ -2.896182200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.896182200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.367675070000000 ]- # 4 (O)  - [ -3.685707610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.685707610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.211998100000000 ]- # 5 (O)  - [ -3.685707610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.685707610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.211998100000000 ]- # 6 (O)  - [ -2.896182200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.896182200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.367675070000000 ]- # 7 (Bi)  - [  4.674667450000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.674667450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.638872160000000 ]- # 8 (Bi)  - [  4.674667450000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.674667450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.638872160000000 ]- # 9 (U)  - [  7.668789300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.668789300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.910687290000000 ]dielectric_constant:  - [  7.849852710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.849852710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.753037990000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0543581200000000, -0.0003782100000000,  0.0003777300000000 ]  - [   0.0015531400000000, -0.0007365600000000,  0.0009559300000000 ]  - [   0.0015670100000000,  0.0007384800000000, -0.0008869200000000 ]  - [  -0.0005185200000000, -0.0019357800000000, -0.0016328900000000 ]  - [  -0.0005226500000000,  0.0019409500000000,  0.0017026400000000 ]  - [   0.0005399600000000,  0.0000027600000000,  0.0000310200000000 ]  - [  -0.0005278400000000, -0.0004603400000000, -0.0007130800000000 ]  - [   0.0005399500000000, -0.0000008300000000,  0.0000248500000000 ]  - [  -0.0005133500000000,  0.0004664400000000,  0.0007781200000000 ]  - [  -0.0029042100000000, -0.0000017600000000, -0.0000139700000000 ]  - [   0.0005643500000000, -0.0002076400000000,  0.0004325500000000 ]  - [   0.0005656100000000,  0.0002027300000000, -0.0004849400000000 ]  - [  -0.0002864500000000, -0.0002870200000000, -0.0005836100000000 ]  - [  -0.0002919000000000,  0.0002888200000000,  0.0005311600000000 ]  - [   0.0006263900000000,  0.0000021200000000, -0.0000257700000000 ]  - [   0.0000658600000000, -0.0004924400000000, -0.0001298200000000 ]  - [  -0.0000169900000000, -0.0000012200000000, -0.0000249700000000 ]  - [   0.0000666800000000,  0.0004939300000000,  0.0000691300000000 ]  - 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