# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05544788-5d6a-476a-9088-8518448af443/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 NdGa3(BO3)4 / R32 (155) / materials id 561187](https://mdr.nims.go.jp/datasets/7bae38aa-e042-4b1d-aed7-d8cb0c7c5255)

## 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: "R32"  number: 155  Hall_symbol: "R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.763548770000004,     2.750236163333330,     2.495819793333331 ] # a  - [    -4.763548769999995,     2.750236163333330,     2.495819793333331 ] # b  - [     0.000000000000005,    -5.500472326666668,     2.495819793333331 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Ga # 2    coordinates: [  0.448451770000000,  0.000000000000001,  0.551548220000000 ]    mass: 69.723000  - symbol: Ga # 3    coordinates: [  0.551548220000000,  0.448451770000001,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.000000000000000,  0.551548220000001,  0.448451770000000 ]    mass: 69.723000  - symbol: B  # 5    coordinates: [  0.054881760000000,  0.500000000000001,  0.945118240000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.945118240000000,  0.054881760000001,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.945118240000002,  0.054881760000000 ]    mass: 10.811000  - symbol: O  # 9    coordinates: [  0.972486540000000,  0.214882860000002,  0.374001060000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.090911490000000,  0.909088510000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.090911490000002,  0.909088510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.909088510000000,  0.500000000000001,  0.090911490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.027513460000000,  0.625998930000001,  0.785117150000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.785117150000000,  0.027513450000001,  0.625998940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.214882850000000,  0.374001070000002,  0.972486540000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.645722330000000,  0.500000000000002,  0.354277670000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.354277670000000,  0.645722330000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.354277670000001,  0.645722330000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.625998940000000,  0.785117140000002,  0.027513460000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.374001060000000,  0.972486550000002,  0.214882850000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.104963762132323,     0.060600856351428,     0.133556651094647 ] # a*  - [    -0.104963762132323,     0.060600856351428,     0.133556651094647 ] # b*  - [    -0.000000000000000,    -0.121201712702857,     0.133556651094647 ] # c*unit_cell:  lattice:  - [     9.527097540000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.763548770000000,     8.250708489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.487459380000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.115118440000000,  0.781785110000000,  0.333333330000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.218214890000000,  0.333333330000000,  0.333333330000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.666666670000000,  0.884881560000000,  0.333333330000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.781785110000000,  0.115118440000000,  0.666666670000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 8    coordinates: [  0.884881560000000,  0.666666670000000,  0.666666670000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 9    coordinates: [  0.333333330000000,  0.218214890000000,  0.666666670000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 10    coordinates: [  0.448451780000000,  0.448451780000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 11    coordinates: [  0.551548220000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 12    coordinates: [  0.000000000000000,  0.551548220000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.554881760000000,  0.554881760000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.445118240000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.000000000000000,  0.445118240000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.221548420000000,  0.888215090000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 19    coordinates: [  0.111784910000000,  0.333333330000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 20    coordinates: [  0.666666670000000,  0.778451580000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 21    coordinates: [  0.888215090000000,  0.221548420000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 23    coordinates: [  0.778451580000000,  0.666666670000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 24    coordinates: [  0.333333330000000,  0.111784910000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 25    coordinates: [  0.452029720000000,  0.146455760000000,  0.520456820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.590911490000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.590911490000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.409088510000000,  0.409088510000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.547970280000000,  0.694426030000000,  0.479543180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.305573970000000,  0.853544240000000,  0.479543180000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.694426030000000,  0.547970280000000,  0.520456820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.145722330000000,  0.145722330000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.854277670000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.854277670000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.146455760000000,  0.452029720000000,  0.479543180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.853544240000000,  0.305573970000000,  0.520456820000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.118696380000000,  0.479789100000000,  0.853790160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.257578160000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.924244820000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.075755180000000,  0.742421840000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.214636950000000,  0.027759370000000,  0.812876510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.972240630000000,  0.186877570000000,  0.812876510000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.361092700000000,  0.881303620000000,  0.853790160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.812389000000000,  0.479055670000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.520944330000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.187611000000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.813122430000000,  0.785363050000000,  0.812876510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.520210900000000,  0.638907300000000,  0.853790160000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.785363050000000,  0.813122430000000,  0.187123490000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.924244820000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.257578160000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.742421840000000,  0.075755180000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.881303620000000,  0.361092700000000,  0.146209840000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.638907300000000,  0.520210900000000,  0.146209840000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.027759370000000,  0.214636950000000,  0.187123490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.479055670000000,  0.812389000000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.187611000000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.333333330000000,  0.520944330000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.479789100000000,  0.118696380000000,  0.146209840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.186877570000000,  0.972240630000000,  0.187123490000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     9.527097540000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.763548770000000,     8.250708489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.974918760000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Ga # 7    coordinates: [  0.115118440000000,  0.781785110000000,  0.166666665000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.115118440000000,  0.781785110000000,  0.666666665000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 9    coordinates: [  0.218214890000000,  0.333333330000000,  0.166666665000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.218214890000000,  0.333333330000000,  0.666666665000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 11    coordinates: [  0.666666670000000,  0.884881560000000,  0.166666665000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.666666670000000,  0.884881560000000,  0.666666665000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 13    coordinates: [  0.781785110000000,  0.115118440000000,  0.333333335000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 14    coordinates: [  0.781785110000000,  0.115118440000000,  0.833333335000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 15    coordinates: [  0.884881560000000,  0.666666670000000,  0.333333335000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 16    coordinates: [  0.884881560000000,  0.666666670000000,  0.833333335000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 17    coordinates: [  0.333333330000000,  0.218214890000000,  0.333333335000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 18    coordinates: [  0.333333330000000,  0.218214890000000,  0.833333335000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 19    coordinates: [  0.448451780000000,  0.448451780000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 20    coordinates: [  0.448451780000000,  0.448451780000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 21    coordinates: [  0.551548220000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 22    coordinates: [  0.551548220000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 23    coordinates: [  0.000000000000000,  0.551548220000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 24    coordinates: [  0.000000000000000,  0.551548220000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: B  # 25    coordinates: [  0.554881760000000,  0.554881760000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.554881760000000,  0.554881760000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.445118240000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.445118240000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.000000000000000,  0.445118240000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.000000000000000,  0.445118240000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 33    coordinates: [  0.221548420000000,  0.888215090000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 34    coordinates: [  0.221548420000000,  0.888215090000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 37    coordinates: [  0.111784910000000,  0.333333330000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 38    coordinates: [  0.111784910000000,  0.333333330000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 39    coordinates: [  0.666666670000000,  0.778451580000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 40    coordinates: [  0.666666670000000,  0.778451580000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 41    coordinates: [  0.888215090000000,  0.221548420000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 42    coordinates: [  0.888215090000000,  0.221548420000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 45    coordinates: [  0.778451580000000,  0.666666670000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 46    coordinates: [  0.778451580000000,  0.666666670000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 29  - 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