# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b81517fe-dded-4180-9272-87e0bf011aa8/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 Na2B2Se7 / C2/c (15) / materials id 5004](https://mdr.nims.go.jp/datasets/d5f0e378-3645-4b01-a6ba-c1aa822aae6b)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.376238110000000,    -3.345405400000000,     0.066755990000000 ] # a  - [     7.376238110000000,     3.345405400000000,     0.066755990000000 ] # b  - [    -5.669708810000000,     0.000000000000000,    10.190844770000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.837505630000000,  0.399258410000000,  0.847701820000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.600741590000000,  0.162494370000000,  0.652298180000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.162494370000000,  0.600741590000000,  0.152298180000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.399258410000000,  0.837505630000000,  0.347701820000000 ]    mass: 10.811000  - symbol: Na # 5    coordinates: [  0.677373560000000,  0.109194480000000,  0.967745820000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.890805520000000,  0.322626440000000,  0.532254180000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.322626440000000,  0.890805520000000,  0.032254180000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.109194480000000,  0.677373560000000,  0.467745820000000 ]    mass: 22.989769  - symbol: Se # 9    coordinates: [  0.518396240000000,  0.481603760000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.481603760000000,  0.518396240000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.198974990000000,  0.559613230000000,  0.978364890000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.440386770000000,  0.801025010000000,  0.521635110000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.801025010000000,  0.440386770000000,  0.021635110000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.559613230000000,  0.198974990000000,  0.478364890000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.850797180000000,  0.627913120000000,  0.827577310000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.372086880000000,  0.149202820000000,  0.672422690000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.149202820000000,  0.372086880000000,  0.172422690000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.627913120000000,  0.850797180000000,  0.327577310000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.088050330000000,  0.086743830000000,  0.771577900000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.913256170000000,  0.911949670000000,  0.728422100000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.911949670000000,  0.913256170000000,  0.228422100000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.086743830000000,  0.088050330000000,  0.271577900000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.067445636640842,    -0.149458717320179,     0.037523593861850 ] # a*  - [     0.067445636640842,     0.149458717320179,     0.037523593861850 ] # b*  - [    -0.000883616686694,     0.000000000000000,     0.097635689007437 ] # c*unit_cell:  lattice:  - [    14.752476220000000,     0.000000000000000,     0.133511980000000 ] # a  - [     0.000000000000000,     6.690810800000000,     0.000000000000000 ] # b  - [    -5.669708810000000,     0.000000000000000,    10.190844770000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.618382020000000,  0.780876390000000,  0.847701820000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.381617980000000,  0.780876390000000,  0.652298180000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.381617980000000,  0.219123610000000,  0.152298180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.618382020000000,  0.219123610000000,  0.347701820000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.118382020000000,  0.280876390000000,  0.847701820000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.881617980000000,  0.280876390000000,  0.652298180000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.881617980000000,  0.719123610000000,  0.152298180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.118382020000000,  0.719123610000000,  0.347701820000000 ]    mass: 10.811000    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.893284020000000,  0.215910460000000,  0.967745820000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.606715980000000,  0.715910460000000,  0.532254180000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.106715980000000,  0.784089540000000,  0.032254180000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.393284020000000,  0.284089540000000,  0.467745820000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.393284020000000,  0.715910460000000,  0.967745820000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 14    coordinates: [  0.106715980000000,  0.215910460000000,  0.532254180000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 15    coordinates: [  0.606715980000000,  0.284089540000000,  0.032254180000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 16    coordinates: [  0.893284020000000,  0.784089540000000,  0.467745820000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Se # 17    coordinates: [  0.500000000000000,  0.981603760000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.500000000000000,  0.018396240000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.879294110000000,  0.680319120000000,  0.978364890000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.620705890000000,  0.180319120000000,  0.521635110000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.120705890000000,  0.319680880000000,  0.021635110000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.379294110000000,  0.819680880000000,  0.478364890000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.739355150000000,  0.888557970000000,  0.827577310000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.760644850000000,  0.388557970000000,  0.672422690000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.260644850000000,  0.111442030000000,  0.172422690000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.239355150000000,  0.611442030000000,  0.327577310000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.587397080000000,  0.499346750000000,  0.771577900000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.412602920000000,  0.499346750000000,  0.728422100000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.412602920000000,  0.500653250000000,  0.228422100000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.587397080000000,  0.500653250000000,  0.271577900000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.000000000000000,  0.481603760000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 32    coordinates: [  0.000000000000000,  0.518396240000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 33    coordinates: [  0.379294110000000,  0.180319120000000,  0.978364890000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 34    coordinates: [  0.120705890000000,  0.680319120000000,  0.521635110000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 35    coordinates: [  0.620705890000000,  0.819680880000000,  0.021635110000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 36    coordinates: [  0.879294110000000,  0.319680880000000,  0.478364890000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 37    coordinates: [  0.239355150000000,  0.388557970000000,  0.827577310000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 38    coordinates: [  0.260644850000000,  0.888557970000000,  0.672422690000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 39    coordinates: [  0.760644850000000,  0.611442030000000,  0.172422690000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 40    coordinates: [  0.739355150000000,  0.111442030000000,  0.327577310000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 41    coordinates: [  0.087397080000000,  0.999346750000000,  0.771577900000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 42    coordinates: [  0.912602920000000,  0.999346750000000,  0.728422100000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 43    coordinates: [  0.912602920000000,  0.000653250000000,  0.228422100000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 44    coordinates: [  0.087397080000000,  0.000653250000000,  0.271577900000000 ]    mass: 78.960000    reduced_to: 30supercell:  lattice:  - [    14.752476220000000,     0.000000000000000,     0.133511980000000 ] # a  - [     0.000000000000000,    13.381621600000001,     0.000000000000000 ] # b  - [    -5.669708810000000,     0.000000000000000,    10.190844770000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.618382020000000,  0.390438195000000,  0.847701820000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.618382020000000,  0.890438195000000,  0.847701820000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.381617980000000,  0.390438195000000,  0.652298180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.381617980000000,  0.890438195000000,  0.652298180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.381617980000000,  0.109561805000000,  0.152298180000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.381617980000000,  0.609561805000000,  0.152298180000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.618382020000000,  0.109561805000000,  0.347701820000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.618382020000000,  0.609561805000000,  0.347701820000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.118382020000000,  0.140438195000000,  0.847701820000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.118382020000000,  0.640438195000000,  0.847701820000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.881617980000000,  0.140438195000000,  0.652298180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.881617980000000,  0.640438195000000,  0.652298180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 13    coordinates: [  0.881617980000000,  0.359561805000000,  0.152298180000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.881617980000000,  0.859561805000000,  0.152298180000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.118382020000000,  0.359561805000000,  0.347701820000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.118382020000000,  0.859561805000000,  0.347701820000000 ]    mass: 10.811000    reduced_to: 7  - symbol: Na # 17    coordinates: [  0.893284020000000,  0.107955230000000,  0.967745820000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.893284020000000,  0.607955230000000,  0.967745820000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.606715980000000,  0.357955230000000,  0.532254180000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.606715980000000,  0.857955230000000,  0.532254180000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 21    coordinates: [  0.106715980000000,  0.392044770000000,  0.032254180000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.106715980000000,  0.892044770000000,  0.032254180000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 23    coordinates: [  0.393284020000000,  0.142044770000000,  0.467745820000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.393284020000000,  0.642044770000000,  0.467745820000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 25    coordinates: [  0.393284020000000,  0.357955230000000,  0.967745820000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 26    coordinates: [  0.393284020000000,  0.857955230000000,  0.967745820000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 27    coordinates: [  0.106715980000000,  0.107955230000000,  0.532254180000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 28    coordinates: [  0.106715980000000,  0.607955230000000,  0.532254180000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 29    coordinates: [  0.606715980000000,  0.142044770000000,  0.032254180000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 30    coordinates: [  0.606715980000000,  0.642044770000000,  0.032254180000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 31    coordinates: [  0.893284020000000,  0.392044770000000,  0.467745820000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 32    coordinates: [  0.893284020000000,  0.892044770000000,  0.467745820000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Se # 33    coordinates: [  0.500000000000000,  0.490801880000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.500000000000000,  0.990801880000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.009198120000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.500000000000000,  0.509198120000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.879294110000000,  0.340159560000000,  0.978364890000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.879294110000000,  0.840159560000000,  0.978364890000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.620705890000000,  0.090159560000000,  0.521635110000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.620705890000000,  0.590159560000000,  0.521635110000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.120705890000000,  0.159840440000000,  0.021635110000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.120705890000000,  0.659840440000000,  0.021635110000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.379294110000000,  0.409840440000000,  0.478364890000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.379294110000000,  0.909840440000000,  0.478364890000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.739355150000000,  0.444278985000000,  0.827577310000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.739355150000000,  0.944278985000000,  0.827577310000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.760644850000000,  0.194278985000000,  0.672422690000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.760644850000000,  0.694278985000000,  0.672422690000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.260644850000000,  0.055721015000000,  0.172422690000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.260644850000000,  0.555721015000000,  0.172422690000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.239355150000000,  0.305721015000000,  0.327577310000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.239355150000000,  0.805721015000000,  0.327577310000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.587397080000000,  0.249673375000000,  0.771577900000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.587397080000000,  0.749673375000000,  0.771577900000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.412602920000000,  0.249673375000000,  0.728422100000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.412602920000000,  0.749673375000000,  0.728422100000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.412602920000000,  0.250326625000000,  0.228422100000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.412602920000000,  0.750326625000000,  0.228422100000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.587397080000000,  0.250326625000000,  0.271577900000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.587397080000000,  0.750326625000000,  0.271577900000000 ]    mass: 78.960000    reduced_to: 59  - 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