# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c57fdc8-5e94-4a24-8602-3d98ae5205df/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 Tb(BO2)3 / Ibam (72) / materials id 11112](https://mdr.nims.go.jp/datasets/aee822cc-088d-43ac-87d8-b99f2f522a1f)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.018627670000000,     4.169865225000000,     3.886922085000000 ] # a  - [     3.018627670000000,    -4.169865225000000,     3.886922085000000 ] # b  - [     3.018627670000000,     4.169865225000000,    -3.886922085000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.813733740000000,  0.378548080000000,  0.192281820000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.313733740000000,  0.121451920000000,  0.435185660000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.186266260000000,  0.621451920000000,  0.807718180000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.686266260000000,  0.878548080000000,  0.564814340000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.252480360000000,  0.806415860000000,  0.754565760000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.658118440000000,  0.433956190000000,  0.092074630000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.158118440000000,  0.066043810000000,  0.224162250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.341881560000000,  0.566043810000000,  0.907925370000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.247519640000000,  0.002085400000000,  0.553935500000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.051850100000000,  0.497914600000000,  0.245434240000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.752480360000000,  0.997914600000000,  0.446064500000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.948149900000000,  0.502085400000000,  0.754565760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.747519640000000,  0.193584140000000,  0.245434240000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.551850100000000,  0.306415860000000,  0.553935500000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.841881560000000,  0.933956190000000,  0.775837750000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.448149900000000,  0.693584140000000,  0.446064500000000 ]    mass: 15.999400  - symbol: Tb # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 20    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.119907952180877,     0.128636486419305 ] # a*  - [     0.165638182200854,     0.000000000000000,     0.128636486419305 ] # b*  - [     0.165638182200854,     0.119907952180877,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.037255340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.339730449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.773844170000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.378548080000000,  0.813733740000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.621451920000000,  0.813733740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.121451920000000,  0.686266260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.878548080000000,  0.686266260000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.878548080000000,  0.313733740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.121451920000000,  0.313733740000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.621451920000000,  0.186266260000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.378548080000000,  0.186266260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.654250630000000,  0.100315130000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.433956190000000,  0.658118440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.566043810000000,  0.658118440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.066043810000000,  0.841881560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.654250630000000,  0.899684870000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.345749370000000,  0.899684870000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.845749370000000,  0.600315130000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.154250630000000,  0.600315130000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.845749370000000,  0.399684870000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.154250630000000,  0.399684870000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.933956190000000,  0.841881560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.345749370000000,  0.100315130000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.154250630000000,  0.600315130000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.933956190000000,  0.158118440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.066043810000000,  0.158118440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.566043810000000,  0.341881560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.154250630000000,  0.399684870000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.845749370000000,  0.399684870000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.345749370000000,  0.100315130000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.654250630000000,  0.100315130000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.345749370000000,  0.899684870000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.654250630000000,  0.899684870000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.433956190000000,  0.341881560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.845749370000000,  0.600315130000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Tb # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 37  - symbol: Tb # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 38  - symbol: Tb # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 37  - symbol: Tb # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 38supercell:  lattice:  - [    12.074510679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.339730449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.773844170000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.189274040000000,  0.813733740000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.689274040000000,  0.813733740000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.310725960000000,  0.813733740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.810725960000000,  0.813733740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.060725960000000,  0.686266260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.560725960000000,  0.686266260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.439274040000000,  0.686266260000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.939274040000000,  0.686266260000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 17    coordinates: [  0.439274040000000,  0.313733740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.939274040000000,  0.313733740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 19    coordinates: [  0.060725960000000,  0.313733740000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.560725960000000,  0.313733740000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 21    coordinates: [  0.310725960000000,  0.186266260000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.810725960000000,  0.186266260000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 23    coordinates: [  0.189274040000000,  0.186266260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.689274040000000,  0.186266260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: O  # 25    coordinates: [  0.327125315000000,  0.100315130000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.827125315000000,  0.100315130000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.216978095000000,  0.658118440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.716978095000000,  0.658118440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.283021905000000,  0.658118440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.783021905000000,  0.658118440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.033021905000000,  0.841881560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.533021905000000,  0.841881560000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.327125315000000,  0.899684870000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.827125315000000,  0.899684870000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.172874685000000,  0.899684870000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.672874685000000,  0.899684870000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.422874685000000,  0.600315130000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.922874685000000,  0.600315130000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.077125315000000,  0.600315130000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.577125315000000,  0.600315130000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.422874685000000,  0.399684870000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.922874685000000,  0.399684870000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.077125315000000,  0.399684870000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.577125315000000,  0.399684870000000,  0.152165230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.466978095000000,  0.841881560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.966978095000000,  0.841881560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.172874685000000,  0.100315130000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.672874685000000,  0.100315130000000,  0.347834770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.077125315000000,  0.600315130000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.577125315000000,  0.600315130000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.466978095000000,  0.158118440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.966978095000000,  0.158118440000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.033021905000000,  0.158118440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.533021905000000,  0.158118440000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.283021905000000,  0.341881560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.783021905000000,  0.341881560000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.077125315000000,  0.399684870000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.577125315000000,  0.399684870000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.422874685000000,  0.399684870000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.922874685000000,  0.399684870000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.172874685000000,  0.100315130000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.672874685000000,  0.100315130000000,  0.652165230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.327125315000000,  0.100315130000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.827125315000000,  0.100315130000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.172874685000000,  0.899684870000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.672874685000000,  0.899684870000000,  0.847834770000000 ]    mass: 15.999400    reduced_to: 41  - 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