# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/405a58be-25e3-4cd0-9c01-fb283d2ce6be/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 Y(BO2)3 / Pca2_1 (29) / materials id 768887](https://mdr.nims.go.jp/datasets/7bd75620-d0e2-4945-9d86-59c181ff5ddb)

## 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: "Pca2_1"  number: 29  Hall_symbol: "P 2c -2ac"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    18.196469300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.378601140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.226613060000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.165147790000000,  0.193808220000000,  0.397316460000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.334852210000000,  0.193808220000000,  0.897316460000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.665147790000000,  0.806191780000000,  0.397316460000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.834852210000000,  0.806191780000000,  0.897316460000000 ]    mass: 88.905850  - symbol: B  # 5    coordinates: [  0.001357940000000,  0.824457410000000,  0.303416770000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.074093190000000,  0.672573650000000,  0.828967300000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.212704130000000,  0.654359390000000,  0.875821060000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.287295870000000,  0.654359390000000,  0.375821060000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.425906810000000,  0.672573650000000,  0.328967300000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.498642060000000,  0.824457410000000,  0.803416770000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.501357940000000,  0.175542590000000,  0.303416770000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.574093190000000,  0.327426350000000,  0.828967300000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.712704130000000,  0.345640610000000,  0.875821060000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.787295870000000,  0.345640610000000,  0.375821060000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.925906810000000,  0.327426350000000,  0.328967300000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.998642060000000,  0.175542590000000,  0.803416770000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.015007920000000,  0.863959680000000,  0.661850380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.063504690000000,  0.354592190000000,  0.740324470000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.069297750000000,  0.727299330000000,  0.167448830000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.146045730000000,  0.773369800000000,  0.721375990000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.209635430000000,  0.322909870000000,  0.883242270000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.222065190000000,  0.767016110000000,  0.198794510000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.277934810000000,  0.767016110000000,  0.698794510000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.290364570000000,  0.322909870000000,  0.383242270000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.353954270000000,  0.773369800000000,  0.221375990000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.430702250000000,  0.727299330000000,  0.667448830000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.436495310000000,  0.354592190000000,  0.240324470000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.484992080000000,  0.863959680000000,  0.161850380000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.515007920000000,  0.136040320000000,  0.661850380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.563504690000000,  0.645407810000000,  0.740324470000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.569297750000000,  0.272700670000000,  0.167448830000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.646045730000000,  0.226630200000000,  0.721375990000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.709635430000000,  0.677090130000000,  0.883242270000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.722065190000000,  0.232983890000000,  0.198794510000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.777934810000000,  0.232983890000000,  0.698794510000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.790364570000000,  0.677090130000000,  0.383242270000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.853954270000000,  0.226630200000000,  0.221375990000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.930702250000000,  0.272700670000000,  0.667448830000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.936495310000000,  0.645407810000000,  0.240324470000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.984992080000000,  0.136040320000000,  0.161850380000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.054955716052015,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.228383442114575,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.236596060676536 ] # c*unit_cell:  lattice:  - [    18.196469300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.378601140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.226613060000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.165147790000000,  0.193808220000000,  0.397316460000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.334852210000000,  0.193808220000000,  0.897316460000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.665147790000000,  0.806191780000000,  0.397316460000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.834852210000000,  0.806191780000000,  0.897316460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.001357940000000,  0.824457410000000,  0.303416770000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.074093190000000,  0.672573650000000,  0.828967300000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.212704130000000,  0.654359390000000,  0.875821060000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.287295870000000,  0.654359390000000,  0.375821060000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.425906810000000,  0.672573650000000,  0.328967300000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.498642060000000,  0.824457410000000,  0.803416770000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.501357940000000,  0.175542590000000,  0.303416770000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.574093190000000,  0.327426350000000,  0.828967300000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.712704130000000,  0.345640610000000,  0.875821060000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.787295870000000,  0.345640610000000,  0.375821060000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.925906810000000,  0.327426350000000,  0.328967300000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.998642060000000,  0.175542590000000,  0.803416770000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.015007920000000,  0.863959680000000,  0.661850380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.063504690000000,  0.354592190000000,  0.740324470000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.069297750000000,  0.727299330000000,  0.167448830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.146045730000000,  0.773369800000000,  0.721375990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.209635430000000,  0.322909870000000,  0.883242270000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.222065190000000,  0.767016110000000,  0.198794510000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.277934810000000,  0.767016110000000,  0.698794510000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.290364570000000,  0.322909870000000,  0.383242270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.353954270000000,  0.773369800000000,  0.221375990000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.430702250000000,  0.727299330000000,  0.667448830000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.436495310000000,  0.354592190000000,  0.240324470000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.484992080000000,  0.863959680000000,  0.161850380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.515007920000000,  0.136040320000000,  0.661850380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.563504690000000,  0.645407810000000,  0.740324470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.569297750000000,  0.272700670000000,  0.167448830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.646045730000000,  0.226630200000000,  0.721375990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.709635430000000,  0.677090130000000,  0.883242270000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.722065190000000,  0.232983890000000,  0.198794510000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.777934810000000,  0.232983890000000,  0.698794510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.790364570000000,  0.677090130000000,  0.383242270000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.853954270000000,  0.226630200000000,  0.221375990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.930702250000000,  0.272700670000000,  0.667448830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.936495310000000,  0.645407810000000,  0.240324470000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.984992080000000,  0.136040320000000,  0.161850380000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    18.196469300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.378601140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.453226120000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.165147790000000,  0.193808220000000,  0.198658230000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.165147790000000,  0.193808220000000,  0.698658230000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.334852210000000,  0.193808220000000,  0.448658230000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.334852210000000,  0.193808220000000,  0.948658230000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 5    coordinates: [  0.665147790000000,  0.806191780000000,  0.198658230000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.665147790000000,  0.806191780000000,  0.698658230000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.834852210000000,  0.806191780000000,  0.448658230000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.834852210000000,  0.806191780000000,  0.948658230000000 ]    mass: 88.905850    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.001357940000000,  0.824457410000000,  0.151708385000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.001357940000000,  0.824457410000000,  0.651708385000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.074093190000000,  0.672573650000000,  0.414483650000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.074093190000000,  0.672573650000000,  0.914483650000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.212704130000000,  0.654359390000000,  0.437910530000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.212704130000000,  0.654359390000000,  0.937910530000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.287295870000000,  0.654359390000000,  0.187910530000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.287295870000000,  0.654359390000000,  0.687910530000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 17    coordinates: [  0.425906810000000,  0.672573650000000,  0.164483650000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.425906810000000,  0.672573650000000,  0.664483650000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.498642060000000,  0.824457410000000,  0.401708385000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.498642060000000,  0.824457410000000,  0.901708385000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.501357940000000,  0.175542590000000,  0.151708385000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.501357940000000,  0.175542590000000,  0.651708385000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.574093190000000,  0.327426350000000,  0.414483650000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.574093190000000,  0.327426350000000,  0.914483650000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.712704130000000,  0.345640610000000,  0.437910530000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.712704130000000,  0.345640610000000,  0.937910530000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.787295870000000,  0.345640610000000,  0.187910530000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.787295870000000,  0.345640610000000,  0.687910530000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.925906810000000,  0.327426350000000,  0.164483650000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.925906810000000,  0.327426350000000,  0.664483650000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.998642060000000,  0.175542590000000,  0.401708385000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.998642060000000,  0.175542590000000,  0.901708385000000 ]    mass: 10.811000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.015007920000000,  0.863959680000000,  0.330925190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.015007920000000,  0.863959680000000,  0.830925190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.063504690000000,  0.354592190000000,  0.370162235000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.063504690000000,  0.354592190000000,  0.870162235000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.069297750000000,  0.727299330000000,  0.083724415000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.069297750000000,  0.727299330000000,  0.583724415000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.146045730000000,  0.773369800000000,  0.360687995000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.146045730000000,  0.773369800000000,  0.860687995000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.209635430000000,  0.322909870000000,  0.441621135000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.209635430000000,  0.322909870000000,  0.941621135000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.222065190000000,  0.767016110000000,  0.099397255000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.222065190000000,  0.767016110000000,  0.599397255000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.277934810000000,  0.767016110000000,  0.349397255000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.277934810000000,  0.767016110000000,  0.849397255000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.290364570000000,  0.322909870000000,  0.191621135000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.290364570000000,  0.322909870000000,  0.691621135000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.353954270000000,  0.773369800000000,  0.110687995000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.353954270000000,  0.773369800000000,  0.610687995000000 ]    mass: 15.999400    reduced_to: 49  - 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