# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71ba27c9-8095-4382-a998-5f374a1c9220/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 LaNb2ClO6 / Pnma (62) / materials id 554475](https://mdr.nims.go.jp/datasets/bd25a3e8-b19d-41cf-8d3d-22a29b278357)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.852050690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.333909690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.328113399999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.823068020000000,  0.750000000000000,  0.809148840000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.176931980000000,  0.250000000000000,  0.190851160000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.676931980000000,  0.250000000000000,  0.309148840000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.323068020000000,  0.750000000000000,  0.690851160000000 ]    mass: 138.905470  - symbol: Nb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.235620830000000,  0.750000000000000,  0.230857600000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.264379170000000,  0.250000000000000,  0.730857600000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.735620830000000,  0.750000000000000,  0.269142400000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.764379170000000,  0.250000000000000,  0.769142400000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Cl # 13    coordinates: [  0.606645330000000,  0.750000000000000,  0.572260890000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.106645330000000,  0.750000000000000,  0.927739110000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.393354670000000,  0.250000000000000,  0.427739110000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.893354670000000,  0.250000000000000,  0.072260890000000 ]    mass: 35.453000  - symbol: O  # 17    coordinates: [  0.897117140000000,  0.443935510000000,  0.701449800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.174957570000000,  0.454806000000000,  0.614650240000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.602882860000000,  0.943935510000000,  0.201449800000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.501131630000000,  0.750000000000000,  0.917516730000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.669654770000000,  0.250000000000000,  0.583932140000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.397117140000000,  0.443935510000000,  0.798550200000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.897117140000000,  0.056064490000000,  0.701449800000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.498868370000000,  0.250000000000000,  0.082483270000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.674957570000000,  0.454806000000000,  0.885349760000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.001131630000000,  0.750000000000000,  0.582483270000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.602882860000000,  0.556064490000000,  0.201449800000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.674957570000000,  0.045194000000000,  0.885349760000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.998868370000000,  0.250000000000000,  0.417516730000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.325042430000000,  0.545194000000000,  0.114650240000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.325042430000000,  0.954806000000000,  0.114650240000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.397117140000000,  0.056064490000000,  0.798550200000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.169654770000000,  0.250000000000000,  0.916067860000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.102882860000000,  0.943935510000000,  0.298550200000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.830345230000000,  0.750000000000000,  0.083932140000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.330345230000000,  0.750000000000000,  0.416067860000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.825042430000000,  0.954806000000000,  0.385349760000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.102882860000000,  0.556064490000000,  0.298550200000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.174957570000000,  0.045194000000000,  0.614650240000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.825042430000000,  0.545194000000000,  0.385349760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.101501710807783,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.136352919829860,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120075214153544 ] # c*unit_cell:  lattice:  - [     9.852050690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.333909690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.328113399999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.823068020000000,  0.750000000000000,  0.809148840000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.176931980000000,  0.250000000000000,  0.190851160000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.676931980000000,  0.250000000000000,  0.309148840000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.323068020000000,  0.750000000000000,  0.690851160000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.235620830000000,  0.750000000000000,  0.230857600000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.264379170000000,  0.250000000000000,  0.730857600000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.735620830000000,  0.750000000000000,  0.269142400000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.764379170000000,  0.250000000000000,  0.769142400000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.606645330000000,  0.750000000000000,  0.572260890000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.106645330000000,  0.750000000000000,  0.927739110000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.393354670000000,  0.250000000000000,  0.427739110000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.893354670000000,  0.250000000000000,  0.072260890000000 ]    mass: 35.453000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.897117140000000,  0.443935510000000,  0.701449800000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.174957570000000,  0.454806000000000,  0.614650240000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.602882860000000,  0.943935510000000,  0.201449800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.501131630000000,  0.750000000000000,  0.917516730000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.669654770000000,  0.250000000000000,  0.583932140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.397117140000000,  0.443935510000000,  0.798550200000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.897117140000000,  0.056064490000000,  0.701449800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.498868370000000,  0.250000000000000,  0.082483270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.674957570000000,  0.454806000000000,  0.885349760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.001131630000000,  0.750000000000000,  0.582483270000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.602882860000000,  0.556064490000000,  0.201449800000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.674957570000000,  0.045194000000000,  0.885349760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.998868370000000,  0.250000000000000,  0.417516730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.325042430000000,  0.545194000000000,  0.114650240000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.325042430000000,  0.954806000000000,  0.114650240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.397117140000000,  0.056064490000000,  0.798550200000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.169654770000000,  0.250000000000000,  0.916067860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.102882860000000,  0.943935510000000,  0.298550200000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.830345230000000,  0.750000000000000,  0.083932140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.330345230000000,  0.750000000000000,  0.416067860000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.825042430000000,  0.954806000000000,  0.385349760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.102882860000000,  0.556064490000000,  0.298550200000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.174957570000000,  0.045194000000000,  0.614650240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.825042430000000,  0.545194000000000,  0.385349760000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     9.852050690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.667819379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.328113399999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.823068020000000,  0.375000000000000,  0.809148840000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.823068020000000,  0.875000000000000,  0.809148840000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.176931980000000,  0.125000000000000,  0.190851160000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.176931980000000,  0.625000000000000,  0.190851160000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.676931980000000,  0.125000000000000,  0.309148840000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.676931980000000,  0.625000000000000,  0.309148840000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.323068020000000,  0.375000000000000,  0.690851160000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.323068020000000,  0.875000000000000,  0.690851160000000 ]    mass: 138.905470    reduced_to: 7  - symbol: Nb # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 11    coordinates: [  0.235620830000000,  0.375000000000000,  0.230857600000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.235620830000000,  0.875000000000000,  0.230857600000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 13    coordinates: [  0.264379170000000,  0.125000000000000,  0.730857600000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.264379170000000,  0.625000000000000,  0.730857600000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 15    coordinates: [  0.735620830000000,  0.375000000000000,  0.269142400000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.735620830000000,  0.875000000000000,  0.269142400000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 17    coordinates: [  0.764379170000000,  0.125000000000000,  0.769142400000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.764379170000000,  0.625000000000000,  0.769142400000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.606645330000000,  0.375000000000000,  0.572260890000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.606645330000000,  0.875000000000000,  0.572260890000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.106645330000000,  0.375000000000000,  0.927739110000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.106645330000000,  0.875000000000000,  0.927739110000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.393354670000000,  0.125000000000000,  0.427739110000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.393354670000000,  0.625000000000000,  0.427739110000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.893354670000000,  0.125000000000000,  0.072260890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.893354670000000,  0.625000000000000,  0.072260890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.897117140000000,  0.221967755000000,  0.701449800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.897117140000000,  0.721967755000000,  0.701449800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.174957570000000,  0.227403000000000,  0.614650240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.174957570000000,  0.727403000000000,  0.614650240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.602882860000000,  0.471967755000000,  0.201449800000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.602882860000000,  0.971967755000000,  0.201449800000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.501131630000000,  0.375000000000000,  0.917516730000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.501131630000000,  0.875000000000000,  0.917516730000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.669654770000000,  0.125000000000000,  0.583932140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.669654770000000,  0.625000000000000,  0.583932140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.397117140000000,  0.221967755000000,  0.798550200000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.397117140000000,  0.721967755000000,  0.798550200000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.897117140000000,  0.028032245000000,  0.701449800000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.897117140000000,  0.528032245000000,  0.701449800000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.498868370000000,  0.125000000000000,  0.082483270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.498868370000000,  0.625000000000000,  0.082483270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.674957570000000,  0.227403000000000,  0.885349760000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.674957570000000,  0.727403000000000,  0.885349760000000 ]    mass: 15.999400    reduced_to: 49  - 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