# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62b2bafa-9009-496b-8138-5057e241d95d/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 HoBO3 / Cmcm (63) / materials id 752713](https://mdr.nims.go.jp/datasets/91f8fb26-90d1-4545-a6ce-e0263d11cf51)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.612044390000000,    -3.237197345000000,     0.000000000000000 ] # a  - [     5.612044390000000,     3.237197345000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.779052320000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.829903460000000,  0.829903460000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.829903460000000,  0.829903460000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.170096540000000,  0.170096540000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 6    coordinates: [  0.170096540000000,  0.170096540000000,  0.500000000000000 ]    mass: 164.930320  - symbol: B  # 7    coordinates: [  0.834189570000000,  0.408095490000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.408095490000000,  0.834189570000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.922870290000000,  0.077129710000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.077129710000000,  0.922870290000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.591904510000000,  0.165810430000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.165810430000000,  0.591904510000000,  0.250000000000000 ]    mass: 10.811000  - symbol: O  # 13    coordinates: [  0.834569950000000,  0.945539190000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.945539190000000,  0.834569950000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.833722210000000,  0.517927750000000,  0.893253690000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.833722210000000,  0.517927750000000,  0.606746310000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.517927750000000,  0.833722210000000,  0.393253690000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.517927750000000,  0.833722210000000,  0.106746310000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.814207140000000,  0.185792860000000,  0.104931600000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.384838060000000,  0.615161940000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.814207140000000,  0.185792860000000,  0.395068400000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.185792860000000,  0.814207140000000,  0.604931600000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.185792860000000,  0.814207140000000,  0.895068400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.615161940000000,  0.384838060000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.482072250000000,  0.166277790000000,  0.606746310000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.166277790000000,  0.482072250000000,  0.106746310000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.482072250000000,  0.166277790000000,  0.893253690000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.166277790000000,  0.482072250000000,  0.393253690000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.054460810000000,  0.165430050000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.165430050000000,  0.054460810000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.089094092144200,    -0.154454593499613,     0.000000000000000 ] # a*  - [     0.089094092144200,     0.154454593499613,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.113907511146943 ] # c*unit_cell:  lattice:  - [    11.224088780000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.474394690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.779052320000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.329903460000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.329903460000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.170096540000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.170096540000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 7    coordinates: [  0.829903460000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 8    coordinates: [  0.829903460000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 11    coordinates: [  0.670096540000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 12    coordinates: [  0.670096540000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.121142530000000,  0.286952960000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.121142530000000,  0.713047040000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.000000000000000,  0.077129710000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.000000000000000,  0.922870290000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.378857470000000,  0.786952960000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.378857470000000,  0.213047040000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.621142530000000,  0.786952960000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 20    coordinates: [  0.621142530000000,  0.213047040000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 21    coordinates: [  0.500000000000000,  0.577129710000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 22    coordinates: [  0.500000000000000,  0.422870290000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 23    coordinates: [  0.878857470000000,  0.286952960000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 24    coordinates: [  0.878857470000000,  0.713047040000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.390054570000000,  0.555484620000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.390054570000000,  0.444515380000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.175824980000000,  0.342102770000000,  0.893253690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.175824980000000,  0.342102770000000,  0.606746310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.175824980000000,  0.657897230000000,  0.393253690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.175824980000000,  0.657897230000000,  0.106746310000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.185792860000000,  0.104931600000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.615161940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.185792860000000,  0.395068400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.814207140000000,  0.604931600000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.814207140000000,  0.895068400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.384838060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.324175020000000,  0.842102770000000,  0.606746310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.324175020000000,  0.157897230000000,  0.106746310000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.324175020000000,  0.842102770000000,  0.893253690000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.324175020000000,  0.157897230000000,  0.393253690000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.109945430000000,  0.055484620000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.109945430000000,  0.944515380000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.890054570000000,  0.055484620000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.890054570000000,  0.944515380000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 45    coordinates: [  0.675824980000000,  0.842102770000000,  0.893253690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 46    coordinates: [  0.675824980000000,  0.842102770000000,  0.606746310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.675824980000000,  0.157897230000000,  0.393253690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.675824980000000,  0.157897230000000,  0.106746310000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.685792860000000,  0.104931600000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.115161940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.685792860000000,  0.395068400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.314207140000000,  0.604931600000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.314207140000000,  0.895068400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.884838060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.824175020000000,  0.342102770000000,  0.606746310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.824175020000000,  0.657897230000000,  0.106746310000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.824175020000000,  0.342102770000000,  0.893253690000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.824175020000000,  0.657897230000000,  0.393253690000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.609945430000000,  0.555484620000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.609945430000000,  0.444515380000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [    11.224088780000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.948789379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.779052320000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.329903460000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.329903460000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.329903460000000,  0.250000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.329903460000000,  0.750000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 7    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 9    coordinates: [  0.170096540000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 10    coordinates: [  0.170096540000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 11    coordinates: [  0.170096540000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 12    coordinates: [  0.170096540000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 13    coordinates: [  0.829903460000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 14    coordinates: [  0.829903460000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 15    coordinates: [  0.829903460000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 16    coordinates: [  0.829903460000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 21    coordinates: [  0.670096540000000,  0.250000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 22    coordinates: [  0.670096540000000,  0.750000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 23    coordinates: [  0.670096540000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 24    coordinates: [  0.670096540000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 11  - symbol: B  # 25    coordinates: [  0.121142530000000,  0.143476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.121142530000000,  0.643476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.121142530000000,  0.356523520000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.121142530000000,  0.856523520000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.000000000000000,  0.038564855000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.000000000000000,  0.538564855000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.000000000000000,  0.461435145000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.000000000000000,  0.961435145000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 33    coordinates: [  0.378857470000000,  0.393476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.378857470000000,  0.893476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 35    coordinates: [  0.378857470000000,  0.106523520000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.378857470000000,  0.606523520000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 37    coordinates: [  0.621142530000000,  0.393476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.621142530000000,  0.893476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 39    coordinates: [  0.621142530000000,  0.106523520000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.621142530000000,  0.606523520000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 41    coordinates: [  0.500000000000000,  0.288564855000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 42    coordinates: [  0.500000000000000,  0.788564855000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 43    coordinates: [  0.500000000000000,  0.211435145000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 44    coordinates: [  0.500000000000000,  0.711435145000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 45    coordinates: [  0.878857470000000,  0.143476480000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 33  - 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