# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c473af06-e893-483d-a259-944c427a02a0/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 LaSc3(BO3)4 / R32 (155) / materials id 10348](https://mdr.nims.go.jp/datasets/b409f30f-1d41-41ed-b6a1-aa762f6707e4)

## 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:  - [     4.915997580000005,     2.838252526666663,     2.639958863333331 ] # a  - [    -4.915997579999995,     2.838252526666663,     2.639958863333331 ] # b  - [     0.000000000000005,    -5.676505053333336,     2.639958863333331 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.449666650000000,  0.000000010000002,  0.550333350000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.550333360000002,  0.449666650000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.550333350000000,  0.449666640000001,  0.000000000000000 ]    mass: 10.811000  - symbol: O  # 5    coordinates: [  0.859161170000000,  0.000000000000001,  0.140838820000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.409618720000000,  0.590381270000001,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.409618730000002,  0.590381280000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.590381280000000,  0.000000000000002,  0.409618730000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.530611200000000,  0.297415240000001,  0.126843110000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.126843110000000,  0.530611200000001,  0.297415240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.297415240000000,  0.126843110000001,  0.530611200000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.702584760000000,  0.469388800000002,  0.873156890000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.873156890000000,  0.702584760000002,  0.469388800000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.469388800000000,  0.873156890000002,  0.702584760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.140838820000000,  0.859161170000001,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.140838830000002,  0.859161180000000 ]    mass: 15.999400  - symbol: Sc # 17    coordinates: [  0.048601460000000,  0.500000000000001,  0.951398540000000 ]    mass: 44.955912  - symbol: Sc # 18    coordinates: [  0.500000000000000,  0.951398540000002,  0.048601460000000 ]    mass: 44.955912  - symbol: Sc # 19    coordinates: [  0.951398540000000,  0.048601460000001,  0.500000000000000 ]    mass: 44.955912  - symbol: La # 20    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.101708756333440,     0.058721577837334,     0.126264593726454 ] # a*  - [    -0.101708756333440,     0.058721577837334,     0.126264593726454 ] # b*  - [    -0.000000000000000,    -0.117443155674668,     0.126264593726454 ] # c*unit_cell:  lattice:  - [     9.831995160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.915997580000000,     8.514757579999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.919876590000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.782999980000000,  0.116333320000000,  0.666666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.217000020000000,  0.666666670000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.217000020000000,  0.333333330000000,  0.333333330000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.449666650000000,  0.449666650000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.550333350000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.883666680000000,  0.666666670000000,  0.666666670000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.116333320000000,  0.782999980000000,  0.333333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.883666680000000,  0.333333330000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.550333350000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.525827840000000,  0.192494510000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.076285390000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.076285390000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.923714610000000,  0.257047940000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.212321350000000,  0.191446740000000,  0.318289850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.808553260000000,  0.020874610000000,  0.318289850000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.979125390000000,  0.787678650000000,  0.318289850000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.020874610000000,  0.808553260000000,  0.681710150000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.191446740000000,  0.212321350000000,  0.681710150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.787678650000000,  0.979125390000000,  0.681710150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.807505490000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.333333330000000,  0.807505490000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.192494510000000,  0.525827840000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.742952060000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.409618720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.590381280000000,  0.590381280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.878988010000000,  0.524780070000000,  0.651623180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.475219930000000,  0.354207940000000,  0.651623180000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.645792060000000,  0.121011990000000,  0.651623180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.687541270000000,  0.141886600000000,  0.015043480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.858113400000000,  0.545654680000000,  0.015043480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.454345320000000,  0.312458730000000,  0.015043480000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.474172160000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.140838830000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.859161170000000,  0.859161170000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.409618720000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.742952060000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.257047940000000,  0.923714610000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.545654680000000,  0.858113400000000,  0.984956520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.141886600000000,  0.687541270000000,  0.984956520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.312458730000000,  0.454345320000000,  0.984956520000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.354207940000000,  0.475219930000000,  0.348376820000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.524780070000000,  0.878988010000000,  0.348376820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.121011990000000,  0.645792060000000,  0.348376820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.140838830000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.666666670000000,  0.474172160000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sc # 49    coordinates: [  0.548601460000000,  0.548601460000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 50    coordinates: [  0.000000000000000,  0.451398540000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 51    coordinates: [  0.451398540000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 52    coordinates: [  0.215268130000000,  0.881934790000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 53    coordinates: [  0.666666670000000,  0.784731870000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 54    coordinates: [  0.118065210000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 55    coordinates: [  0.881934790000000,  0.215268130000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 56    coordinates: [  0.333333330000000,  0.118065210000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 57    coordinates: [  0.784731870000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 51  - symbol: La # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 58  - symbol: La # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 138.905470    reduced_to: 58  - symbol: La # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 58supercell:  lattice:  - [     9.831995160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.915997580000000,     8.514757579999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.839753180000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.782999980000000,  0.116333320000000,  0.333333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.782999980000000,  0.116333320000000,  0.833333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.217000020000000,  0.333333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.217000020000000,  0.833333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.217000020000000,  0.333333330000000,  0.166666665000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.217000020000000,  0.333333330000000,  0.666666665000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.449666650000000,  0.449666650000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.449666650000000,  0.449666650000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.550333350000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.000000000000000,  0.550333350000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.883666680000000,  0.666666670000000,  0.333333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.883666680000000,  0.666666670000000,  0.833333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.116333320000000,  0.782999980000000,  0.166666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 20    coordinates: [  0.116333320000000,  0.782999980000000,  0.666666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 21    coordinates: [  0.666666670000000,  0.883666680000000,  0.166666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.666666670000000,  0.883666680000000,  0.666666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.550333350000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 24    coordinates: [  0.550333350000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.525827840000000,  0.192494510000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.525827840000000,  0.192494510000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.076285390000000,  0.333333330000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.076285390000000,  0.333333330000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.076285390000000,  0.333333335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.333333330000000,  0.076285390000000,  0.833333335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.923714610000000,  0.257047940000000,  0.333333335000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.923714610000000,  0.257047940000000,  0.833333335000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.212321350000000,  0.191446740000000,  0.159144925000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.212321350000000,  0.191446740000000,  0.659144925000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.808553260000000,  0.020874610000000,  0.159144925000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.808553260000000,  0.020874610000000,  0.659144925000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.979125390000000,  0.787678650000000,  0.159144925000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.979125390000000,  0.787678650000000,  0.659144925000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.020874610000000,  0.808553260000000,  0.340855075000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.020874610000000,  0.808553260000000,  0.840855075000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.191446740000000,  0.212321350000000,  0.340855075000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.191446740000000,  0.212321350000000,  0.840855075000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.787678650000000,  0.979125390000000,  0.340855075000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.787678650000000,  0.979125390000000,  0.840855075000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.807505490000000,  0.333333330000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.807505490000000,  0.333333330000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 45  - 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