# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d23e3c86-6858-4b8c-9c6f-33f77209c8a0/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 Nd(BO2)3 / C2/c (15) / materials id 3615](https://mdr.nims.go.jp/datasets/e3722f37-7738-4c0a-bc3e-2d92bd71de18)

## 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:  - [     4.872295360000000,    -4.039362735000000,     0.033596160000000 ] # a  - [     4.872295360000000,     4.039362735000000,     0.033596160000000 ] # b  - [    -3.765523880000000,     0.000000000000000,     5.076821230000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.719785870000000,  0.280214130000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.158670780000000,  0.290680680000000,  0.085144210000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.709319320000000,  0.841329220000000,  0.414855790000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.280214130000000,  0.719785870000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.290680680000000,  0.158670780000000,  0.585144210000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.841329220000000,  0.709319320000000,  0.914855790000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.289269820000000,  0.109695340000000,  0.000040600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.890304660000000,  0.710730180000000,  0.499959400000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.284873860000000,  0.504497000000000,  0.290238140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.495503000000000,  0.715126140000000,  0.209761860000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.715126140000000,  0.495503000000000,  0.709761860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.504497000000000,  0.284873860000000,  0.790238140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.290897050000000,  0.913445890000000,  0.493869530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.086554110000000,  0.709102950000000,  0.006130470000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.709102950000000,  0.086554110000000,  0.506130470000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.913445890000000,  0.290897050000000,  0.993869530000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.109695340000000,  0.289269820000000,  0.500040600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.710730180000000,  0.890304660000000,  0.999959400000000 ]    mass: 15.999400  - symbol: Nd # 19    coordinates: [  0.697271270000000,  0.302728730000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 20    coordinates: [  0.302728730000000,  0.697271270000000,  0.750000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.102098868212374,    -0.123781901453819,     0.075727647076253 ] # a*  - [     0.102098868212374,     0.123781901453819,     0.075727647076253 ] # b*  - [    -0.001351290406687,     0.000000000000000,     0.195971384185376 ] # c*unit_cell:  lattice:  - [     9.744590720000000,     0.000000000000000,     0.067192320000000 ] # a  - [     0.000000000000000,     8.078725470000000,     0.000000000000000 ] # b  - [    -3.765523880000000,     0.000000000000000,     5.076821230000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.780214130000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.224675730000000,  0.066004950000000,  0.085144210000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.775324270000000,  0.066004950000000,  0.414855790000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.219785870000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.224675730000000,  0.933995050000000,  0.585144210000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.775324270000000,  0.933995050000000,  0.914855790000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.280214130000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.724675730000000,  0.566004950000000,  0.085144210000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.275324270000000,  0.566004950000000,  0.414855790000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.000000000000000,  0.719785870000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.724675730000000,  0.433995050000000,  0.585144210000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.275324270000000,  0.433995050000000,  0.914855790000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.199482580000000,  0.910212760000000,  0.000040600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.800517420000000,  0.910212760000000,  0.499959400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.394685430000000,  0.109811570000000,  0.290238140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.605314570000000,  0.109811570000000,  0.209761860000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.605314570000000,  0.890188430000000,  0.709761860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.394685430000000,  0.890188430000000,  0.790238140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.602171470000000,  0.311274420000000,  0.493869530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.397828530000000,  0.311274420000000,  0.006130470000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.397828530000000,  0.688725580000000,  0.506130470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.602171470000000,  0.688725580000000,  0.993869530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.199482580000000,  0.089787240000000,  0.500040600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.800517420000000,  0.089787240000000,  0.999959400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.699482580000000,  0.410212760000000,  0.000040600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.300517420000000,  0.410212760000000,  0.499959400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.894685430000000,  0.609811570000000,  0.290238140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.105314570000000,  0.609811570000000,  0.209761860000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.105314570000000,  0.390188430000000,  0.709761860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.894685430000000,  0.390188430000000,  0.790238140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.102171470000000,  0.811274420000000,  0.493869530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.897828530000000,  0.811274420000000,  0.006130470000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.897828530000000,  0.188725580000000,  0.506130470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.102171470000000,  0.188725580000000,  0.993869530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.699482580000000,  0.589787240000000,  0.500040600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.300517420000000,  0.589787240000000,  0.999959400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Nd # 37    coordinates: [  0.500000000000000,  0.802728730000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 38    coordinates: [  0.500000000000000,  0.197271270000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 38  - symbol: Nd # 39    coordinates: [  0.000000000000000,  0.302728730000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 40    coordinates: [  0.000000000000000,  0.697271270000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 38supercell:  lattice:  - [     9.744590720000000,     0.000000000000000,     0.067192320000000 ] # a  - [     0.000000000000000,     8.078725470000000,     0.000000000000000 ] # b  - [    -7.531047760000000,     0.000000000000000,    10.153642460000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.780214130000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.780214130000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.224675730000000,  0.066004950000000,  0.042572105000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.224675730000000,  0.066004950000000,  0.542572105000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.775324270000000,  0.066004950000000,  0.207427895000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.775324270000000,  0.066004950000000,  0.707427895000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.500000000000000,  0.219785870000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.219785870000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.224675730000000,  0.933995050000000,  0.292572105000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.224675730000000,  0.933995050000000,  0.792572105000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.775324270000000,  0.933995050000000,  0.457427895000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.775324270000000,  0.933995050000000,  0.957427895000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.280214130000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.000000000000000,  0.280214130000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.724675730000000,  0.566004950000000,  0.042572105000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.724675730000000,  0.566004950000000,  0.542572105000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 17    coordinates: [  0.275324270000000,  0.566004950000000,  0.207427895000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.275324270000000,  0.566004950000000,  0.707427895000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.719785870000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.000000000000000,  0.719785870000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 21    coordinates: [  0.724675730000000,  0.433995050000000,  0.292572105000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.724675730000000,  0.433995050000000,  0.792572105000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 23    coordinates: [  0.275324270000000,  0.433995050000000,  0.457427895000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.275324270000000,  0.433995050000000,  0.957427895000000 ]    mass: 10.811000    reduced_to: 11  - symbol: O  # 25    coordinates: [  0.199482580000000,  0.910212760000000,  0.000020300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.199482580000000,  0.910212760000000,  0.500020300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.800517420000000,  0.910212760000000,  0.249979700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.800517420000000,  0.910212760000000,  0.749979700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.394685430000000,  0.109811570000000,  0.145119070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.394685430000000,  0.109811570000000,  0.645119070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.605314570000000,  0.109811570000000,  0.104880930000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.605314570000000,  0.109811570000000,  0.604880930000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.605314570000000,  0.890188430000000,  0.354880930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.605314570000000,  0.890188430000000,  0.854880930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.394685430000000,  0.890188430000000,  0.395119070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.394685430000000,  0.890188430000000,  0.895119070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.602171470000000,  0.311274420000000,  0.246934765000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.602171470000000,  0.311274420000000,  0.746934765000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.397828530000000,  0.311274420000000,  0.003065235000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.397828530000000,  0.311274420000000,  0.503065235000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.397828530000000,  0.688725580000000,  0.253065235000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.397828530000000,  0.688725580000000,  0.753065235000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.602171470000000,  0.688725580000000,  0.496934765000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.602171470000000,  0.688725580000000,  0.996934765000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.199482580000000,  0.089787240000000,  0.250020300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.199482580000000,  0.089787240000000,  0.750020300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.800517420000000,  0.089787240000000,  0.499979700000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.800517420000000,  0.089787240000000,  0.999979700000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.699482580000000,  0.410212760000000,  0.000020300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.699482580000000,  0.410212760000000,  0.500020300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.300517420000000,  0.410212760000000,  0.249979700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.300517420000000,  0.410212760000000,  0.749979700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.894685430000000,  0.609811570000000,  0.145119070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.894685430000000,  0.609811570000000,  0.645119070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.105314570000000,  0.609811570000000,  0.104880930000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.105314570000000,  0.609811570000000,  0.604880930000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.105314570000000,  0.390188430000000,  0.354880930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.105314570000000,  0.390188430000000,  0.854880930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.894685430000000,  0.390188430000000,  0.395119070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.894685430000000,  0.390188430000000,  0.895119070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.102171470000000,  0.811274420000000,  0.246934765000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.102171470000000,  0.811274420000000,  0.746934765000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.897828530000000,  0.811274420000000,  0.003065235000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.897828530000000,  0.811274420000000,  0.503065235000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.897828530000000,  0.188725580000000,  0.253065235000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.897828530000000,  0.188725580000000,  0.753065235000000 ]    mass: 15.999400    reduced_to: 41  - 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