# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f781b499-9c3a-490b-805f-f36e1a76b9e2/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 Sr5Nb4O15 / C2/m (12) / materials id 561133](https://mdr.nims.go.jp/datasets/b5e1219a-3a66-45d2-b4c8-cbc20bbe7949)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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:  - [     4.913784400000000,    -2.836934790000000,     0.031770525000000 ] # a  - [     4.913784400000000,     2.836934790000000,     0.031770525000000 ] # b  - [    -0.077134650000000,     0.000000000000000,    11.504279790000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333370000000000,  0.333370000000000,  0.779182770000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.666630000000000,  0.666630000000000,  0.220817230000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.333280490000000,  0.333280490000000,  0.437495510000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.666719510000000,  0.666719510000000,  0.562504490000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Nb # 6    coordinates: [  0.000018820000000,  0.000018820000000,  0.321800720000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.999981180000000,  0.999981180000000,  0.678199280000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.333371270000000,  0.333371270000000,  0.106220910000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.666628730000000,  0.666628730000000,  0.893779090000000 ]    mass: 92.906380  - symbol: O  # 10    coordinates: [  0.658007370000000,  0.170939370000000,  0.606576380000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.671781300000000,  0.164315920000000,  0.194670380000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.829060630000000,  0.341992630000000,  0.393423620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.170964560000000,  0.170964560000000,  0.606643120000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.164315920000000,  0.671781300000000,  0.194670380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.341992630000000,  0.829060630000000,  0.393423620000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.829035440000000,  0.829035440000000,  0.393356880000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.835653050000000,  0.835653050000000,  0.805185970000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.835684080000000,  0.328218700000000,  0.805329620000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.164346950000000,  0.164346950000000,  0.194814030000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.328218700000000,  0.835684080000000,  0.805329620000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.170939370000000,  0.658007370000000,  0.606576380000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.101750155232073,    -0.176246560817142,     0.000682221117231 ] # a*  - [     0.101750155232073,     0.176246560817142,     0.000682221117231 ] # b*  - [    -0.000561991869037,     0.000000000000000,     0.086920404337096 ] # c*unit_cell:  lattice:  - [     9.827568800000000,     0.000000000000000,     0.063541050000000 ] # a  - [     0.000000000000000,     5.673869580000000,     0.000000000000000 ] # b  - [    -0.077134650000000,     0.000000000000000,    11.504279790000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333370000000000,  0.000000000000000,  0.779182770000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.166630000000000,  0.500000000000000,  0.220817230000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.333280490000000,  0.000000000000000,  0.437495510000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.166719510000000,  0.500000000000000,  0.562504490000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.833370000000000,  0.500000000000000,  0.779182770000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.666630000000000,  0.000000000000000,  0.220817230000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 8    coordinates: [  0.833280490000000,  0.500000000000000,  0.437495510000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 9    coordinates: [  0.666719510000000,  0.000000000000000,  0.562504490000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Nb # 11    coordinates: [  0.000018820000000,  0.000000000000000,  0.321800720000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.499981180000000,  0.500000000000000,  0.678199280000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.333371270000000,  0.000000000000000,  0.106220910000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.166628730000000,  0.500000000000000,  0.893779090000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.500018820000000,  0.500000000000000,  0.321800720000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 16    coordinates: [  0.999981180000000,  0.000000000000000,  0.678199280000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 17    coordinates: [  0.833371270000000,  0.500000000000000,  0.106220910000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 18    coordinates: [  0.666628730000000,  0.000000000000000,  0.893779090000000 ]    mass: 92.906380    reduced_to: 14  - symbol: O  # 19    coordinates: [  0.414473370000000,  0.756466000000000,  0.606576380000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.418048610000000,  0.746267310000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.085526630000000,  0.256466000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.170964560000000,  0.000000000000000,  0.606643120000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418048610000000,  0.253732690000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.085526630000000,  0.743534000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.329035440000000,  0.500000000000000,  0.393356880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.335653050000000,  0.500000000000000,  0.805185970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.081951390000000,  0.246267310000000,  0.805329620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.164346950000000,  0.000000000000000,  0.194814030000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.081951390000000,  0.753732690000000,  0.805329620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.414473370000000,  0.243534000000000,  0.606576380000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.914473370000000,  0.256466000000000,  0.606576380000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.918048610000000,  0.246267310000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 36    coordinates: [  0.585526630000000,  0.756466000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 37    coordinates: [  0.670964560000000,  0.500000000000000,  0.606643120000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 38    coordinates: [  0.918048610000000,  0.753732690000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 39    coordinates: [  0.585526630000000,  0.243534000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 41    coordinates: [  0.829035440000000,  0.000000000000000,  0.393356880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 42    coordinates: [  0.835653050000000,  0.000000000000000,  0.805185970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 44    coordinates: [  0.581951390000000,  0.746267310000000,  0.805329620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 45    coordinates: [  0.664346950000000,  0.500000000000000,  0.194814030000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 46    coordinates: [  0.581951390000000,  0.253732690000000,  0.805329620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 47    coordinates: [  0.914473370000000,  0.743534000000000,  0.606576380000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33supercell:  lattice:  - [     9.827568800000000,     0.000000000000000,     0.063541050000000 ] # a  - [     0.000000000000000,    11.347739160000000,     0.000000000000000 ] # b  - [    -0.077134650000000,     0.000000000000000,    11.504279790000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333370000000000,  0.000000000000000,  0.779182770000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.333370000000000,  0.500000000000000,  0.779182770000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.166630000000000,  0.250000000000000,  0.220817230000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.166630000000000,  0.750000000000000,  0.220817230000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.333280490000000,  0.000000000000000,  0.437495510000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.333280490000000,  0.500000000000000,  0.437495510000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.166719510000000,  0.250000000000000,  0.562504490000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.166719510000000,  0.750000000000000,  0.562504490000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.833370000000000,  0.250000000000000,  0.779182770000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 12    coordinates: [  0.833370000000000,  0.750000000000000,  0.779182770000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 13    coordinates: [  0.666630000000000,  0.000000000000000,  0.220817230000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 14    coordinates: [  0.666630000000000,  0.500000000000000,  0.220817230000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 15    coordinates: [  0.833280490000000,  0.250000000000000,  0.437495510000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 16    coordinates: [  0.833280490000000,  0.750000000000000,  0.437495510000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 17    coordinates: [  0.666719510000000,  0.000000000000000,  0.562504490000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 18    coordinates: [  0.666719510000000,  0.500000000000000,  0.562504490000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Nb # 21    coordinates: [  0.000018820000000,  0.000000000000000,  0.321800720000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.000018820000000,  0.500000000000000,  0.321800720000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.499981180000000,  0.250000000000000,  0.678199280000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.499981180000000,  0.750000000000000,  0.678199280000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.333371270000000,  0.000000000000000,  0.106220910000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.333371270000000,  0.500000000000000,  0.106220910000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.166628730000000,  0.250000000000000,  0.893779090000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.166628730000000,  0.750000000000000,  0.893779090000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.500018820000000,  0.250000000000000,  0.321800720000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 30    coordinates: [  0.500018820000000,  0.750000000000000,  0.321800720000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 31    coordinates: [  0.999981180000000,  0.000000000000000,  0.678199280000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 32    coordinates: [  0.999981180000000,  0.500000000000000,  0.678199280000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 33    coordinates: [  0.833371270000000,  0.250000000000000,  0.106220910000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 34    coordinates: [  0.833371270000000,  0.750000000000000,  0.106220910000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 35    coordinates: [  0.666628730000000,  0.000000000000000,  0.893779090000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 36    coordinates: [  0.666628730000000,  0.500000000000000,  0.893779090000000 ]    mass: 92.906380    reduced_to: 27  - symbol: O  # 37    coordinates: [  0.414473370000000,  0.378233000000000,  0.606576380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.414473370000000,  0.878233000000000,  0.606576380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.418048610000000,  0.373133655000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.418048610000000,  0.873133655000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.085526630000000,  0.128233000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.085526630000000,  0.628233000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.170964560000000,  0.000000000000000,  0.606643120000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.170964560000000,  0.500000000000000,  0.606643120000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.418048610000000,  0.126866345000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.418048610000000,  0.626866345000000,  0.194670380000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.085526630000000,  0.371767000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.085526630000000,  0.871767000000000,  0.393423620000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.329035440000000,  0.250000000000000,  0.393356880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.329035440000000,  0.750000000000000,  0.393356880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.335653050000000,  0.250000000000000,  0.805185970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.335653050000000,  0.750000000000000,  0.805185970000000 ]    mass: 15.999400    reduced_to: 53  - 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