# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c148f44-4a70-44f9-8648-d49991f4fbd1/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 Sm(BO2)3 / C2/c (15) / materials id 11709](https://mdr.nims.go.jp/datasets/e7007271-019e-44eb-bb53-1bf20edb39b7)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.833325740000000,    -4.013791585000000,     0.034421825000000 ] # a  - [     4.833325740000000,     4.013791585000000,     0.034421825000000 ] # b  - [    -3.700389030000000,     0.000000000000000,     5.028464260000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.788681170000000,  0.659816570000000,  0.087333020000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.340183430000000,  0.211318830000000,  0.412666980000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.219259340000000,  0.780740660000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.780740660000000,  0.219259340000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.211318830000000,  0.340183430000000,  0.912666980000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.659816570000000,  0.788681170000000,  0.587333020000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.003478740000000,  0.786559680000000,  0.292683780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.209859100000000,  0.586789820000000,  0.004324390000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.413210180000000,  0.790140900000000,  0.495675610000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.790140900000000,  0.413210180000000,  0.995675610000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.791473110000000,  0.606744250000000,  0.501752410000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.393255750000000,  0.208526890000000,  0.998247590000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.208526890000000,  0.393255750000000,  0.498247590000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.606744250000000,  0.791473110000000,  0.001752410000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.996521260000000,  0.213440320000000,  0.707316220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.786559680000000,  0.003478740000000,  0.792683780000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.586789820000000,  0.209859100000000,  0.504324390000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.213440320000000,  0.996521260000000,  0.207316220000000 ]    mass: 15.999400  - symbol: Sm # 19    coordinates: [  0.801794480000000,  0.198205520000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 20    coordinates: [  0.198205520000000,  0.801794480000000,  0.750000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.102909109518171,    -0.124570493861355,     0.075729630411673 ] # a*  - [     0.102909109518171,     0.124570493861355,     0.075729630411673 ] # b*  - [    -0.001408907044212,     0.000000000000000,     0.197831076128462 ] # c*unit_cell:  lattice:  - [     9.666651480000001,     0.000000000000000,     0.068843650000000 ] # a  - [     0.000000000000000,     8.027583170000000,     0.000000000000000 ] # b  - [    -3.700389030000000,     0.000000000000000,     5.028464260000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.224248870000000,  0.435567700000000,  0.087333020000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.275751130000000,  0.935567700000000,  0.412666980000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.280740660000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.219259340000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.275751130000000,  0.064432300000000,  0.912666980000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.224248870000000,  0.564432300000000,  0.587333020000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.724248870000000,  0.935567700000000,  0.087333020000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.775751130000000,  0.435567700000000,  0.412666980000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.000000000000000,  0.780740660000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.719259340000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.775751130000000,  0.564432300000000,  0.912666980000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.724248870000000,  0.064432300000000,  0.587333020000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.395019210000000,  0.391540470000000,  0.292683780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.398324460000000,  0.188465360000000,  0.004324390000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.601675540000000,  0.188465360000000,  0.495675610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.101675540000000,  0.311534640000000,  0.995675610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.199108680000000,  0.407635570000000,  0.501752410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.300891320000000,  0.907635570000000,  0.998247590000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.300891320000000,  0.092364430000000,  0.498247590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.199108680000000,  0.592364430000000,  0.001752410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.104980790000000,  0.108459530000000,  0.707316220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.895019210000000,  0.108459530000000,  0.792683780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.898324460000000,  0.311534640000000,  0.504324390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.604980790000000,  0.391540470000000,  0.207316220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.895019210000000,  0.891540470000000,  0.292683780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.898324460000000,  0.688465360000000,  0.004324390000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.101675540000000,  0.688465360000000,  0.495675610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.601675540000000,  0.811534640000000,  0.995675610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.699108680000000,  0.907635570000000,  0.501752410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.800891320000000,  0.407635570000000,  0.998247590000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.800891320000000,  0.592364430000000,  0.498247590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.699108680000000,  0.092364430000000,  0.001752410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.604980790000000,  0.608459530000000,  0.707316220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.395019210000000,  0.608459530000000,  0.792683780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.398324460000000,  0.811534640000000,  0.504324390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.104980790000000,  0.891540470000000,  0.207316220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sm # 37    coordinates: [  0.000000000000000,  0.198205520000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 38    coordinates: [  0.500000000000000,  0.301794480000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 38  - symbol: Sm # 39    coordinates: [  0.500000000000000,  0.698205520000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 40    coordinates: [  0.000000000000000,  0.801794480000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 38supercell:  lattice:  - [     9.666651480000001,     0.000000000000000,     0.068843650000000 ] # a  - [     0.000000000000000,     8.027583170000000,     0.000000000000000 ] # b  - [    -7.400778060000000,     0.000000000000000,    10.056928520000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.224248870000000,  0.435567700000000,  0.043666510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.224248870000000,  0.435567700000000,  0.543666510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.275751130000000,  0.935567700000000,  0.206333490000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.275751130000000,  0.935567700000000,  0.706333490000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.280740660000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.280740660000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.219259340000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.219259340000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.275751130000000,  0.064432300000000,  0.456333490000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.275751130000000,  0.064432300000000,  0.956333490000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.224248870000000,  0.564432300000000,  0.293666510000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.224248870000000,  0.564432300000000,  0.793666510000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.724248870000000,  0.935567700000000,  0.043666510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.724248870000000,  0.935567700000000,  0.543666510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.775751130000000,  0.435567700000000,  0.206333490000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.775751130000000,  0.435567700000000,  0.706333490000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.780740660000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.000000000000000,  0.780740660000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 19    coordinates: [  0.500000000000000,  0.719259340000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.500000000000000,  0.719259340000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 21    coordinates: [  0.775751130000000,  0.564432300000000,  0.456333490000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.775751130000000,  0.564432300000000,  0.956333490000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 23    coordinates: [  0.724248870000000,  0.064432300000000,  0.293666510000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.724248870000000,  0.064432300000000,  0.793666510000000 ]    mass: 10.811000    reduced_to: 11  - symbol: O  # 25    coordinates: [  0.395019210000000,  0.391540470000000,  0.146341890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.395019210000000,  0.391540470000000,  0.646341890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.398324460000000,  0.188465360000000,  0.002162195000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.398324460000000,  0.188465360000000,  0.502162195000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.601675540000000,  0.188465360000000,  0.247837805000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.601675540000000,  0.188465360000000,  0.747837805000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.101675540000000,  0.311534640000000,  0.497837805000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.101675540000000,  0.311534640000000,  0.997837805000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.199108680000000,  0.407635570000000,  0.250876205000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.199108680000000,  0.407635570000000,  0.750876205000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.300891320000000,  0.907635570000000,  0.499123795000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.300891320000000,  0.907635570000000,  0.999123795000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.300891320000000,  0.092364430000000,  0.249123795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.300891320000000,  0.092364430000000,  0.749123795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.199108680000000,  0.592364430000000,  0.000876205000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.199108680000000,  0.592364430000000,  0.500876205000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.104980790000000,  0.108459530000000,  0.353658110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.104980790000000,  0.108459530000000,  0.853658110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.895019210000000,  0.108459530000000,  0.396341890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.895019210000000,  0.108459530000000,  0.896341890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.898324460000000,  0.311534640000000,  0.252162195000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.898324460000000,  0.311534640000000,  0.752162195000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.604980790000000,  0.391540470000000,  0.103658110000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.604980790000000,  0.391540470000000,  0.603658110000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.895019210000000,  0.891540470000000,  0.146341890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.895019210000000,  0.891540470000000,  0.646341890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.898324460000000,  0.688465360000000,  0.002162195000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.898324460000000,  0.688465360000000,  0.502162195000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.101675540000000,  0.688465360000000,  0.247837805000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.101675540000000,  0.688465360000000,  0.747837805000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.601675540000000,  0.811534640000000,  0.497837805000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.601675540000000,  0.811534640000000,  0.997837805000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.699108680000000,  0.907635570000000,  0.250876205000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.699108680000000,  0.907635570000000,  0.750876205000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.800891320000000,  0.407635570000000,  0.499123795000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.800891320000000,  0.407635570000000,  0.999123795000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.800891320000000,  0.592364430000000,  0.249123795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.800891320000000,  0.592364430000000,  0.749123795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.699108680000000,  0.092364430000000,  0.000876205000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.699108680000000,  0.092364430000000,  0.500876205000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.604980790000000,  0.608459530000000,  0.353658110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.604980790000000,  0.608459530000000,  0.853658110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.395019210000000,  0.608459530000000,  0.396341890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.395019210000000,  0.608459530000000,  0.896341890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.398324460000000,  0.811534640000000,  0.252162195000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.398324460000000,  0.811534640000000,  0.752162195000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.104980790000000,  0.891540470000000,  0.103658110000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.104980790000000,  0.891540470000000,  0.603658110000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Sm # 73    coordinates: [  0.000000000000000,  0.198205520000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 74    coordinates: [  0.000000000000000,  0.198205520000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 75    coordinates: [  0.500000000000000,  0.301794480000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 76    coordinates: [  0.500000000000000,  0.301794480000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 77    coordinates: [  0.500000000000000,  0.698205520000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 78    coordinates: [  0.500000000000000,  0.698205520000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 79    coordinates: [  0.000000000000000,  0.801794480000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 75  - symbol: Sm # 80    coordinates: [  0.000000000000000,  0.801794480000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099997464117431,  0.0000000000000000,  0.0000712158748542 ]  forces:  - [  -0.2938746200000000, -0.0745483400000000, -0.1300333700000000 ]  - 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