# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/801093b9-d0c7-4fd1-93e0-98037f8bbbff/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 Sr2Nb2O7 / Cmc2_1 (36) / materials id 3870](https://mdr.nims.go.jp/datasets/abe5a0d8-bb47-4124-bd59-b4c096e52c32)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.989191715000000,   -13.464761805000000,     0.000000000000000 ] # a  - [     1.989191715000000,    13.464761805000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.722846360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.452209260000000,  0.547790740000000,  0.945810390000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.547790740000000,  0.452209260000000,  0.445810390000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.907755550000000,  0.092244450000000,  0.665468340000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.092244450000000,  0.907755550000000,  0.165468340000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.799460600000000,  0.200539400000000,  0.764733930000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.200539400000000,  0.799460600000000,  0.264733930000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.215003370000000,  0.784996630000000,  0.785117070000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.784996630000000,  0.215003370000000,  0.285117070000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.992101910000000,  0.007898090000000,  0.228307980000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.007898090000000,  0.992101910000000,  0.728307980000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.889083910000000,  0.110916090000000,  0.177116910000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.110916090000000,  0.889083910000000,  0.677116910000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.349453080000000,  0.650546920000000,  0.465681360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.650546920000000,  0.349453080000000,  0.965681360000000 ]    mass: 15.999400  - symbol: Sr # 15    coordinates: [  0.290766110000000,  0.709233890000000,  0.034378940000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.709233890000000,  0.290766110000000,  0.534378940000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.448144030000000,  0.551855970000000,  0.471788180000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.551855970000000,  0.448144030000000,  0.971788180000000 ]    mass: 87.620000  - symbol: Nb # 19    coordinates: [  0.838542870000000,  0.161457130000000,  0.499310450000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.161457130000000,  0.838542870000000,  0.999310450000000 ]    mass: 92.906380  - symbol: Nb # 21    coordinates: [  0.057509710000000,  0.942490290000000,  0.472406460000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.942490290000000,  0.057509710000000,  0.972406460000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.251358376485094,    -0.037133965475299,     0.000000000000000 ] # a*  - [     0.251358376485094,     0.037133965475299,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.174738222397430 ] # c*unit_cell:  lattice:  - [     3.978383430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    26.929523610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.722846360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.547790740000000,  0.945810390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.952209260000000,  0.445810390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.592244450000000,  0.665468340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.907755550000000,  0.165468340000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.700539400000000,  0.764733930000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.799460600000000,  0.264733930000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.784996630000000,  0.785117070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.715003370000000,  0.285117070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.507898090000000,  0.228307980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.992101910000000,  0.728307980000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.610916090000000,  0.177116910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.889083910000000,  0.677116910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.650546920000000,  0.465681360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.849453080000000,  0.965681360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.047790740000000,  0.945810390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.452209260000000,  0.445810390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.092244450000000,  0.665468340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.407755550000000,  0.165468340000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.200539400000000,  0.764733930000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.299460600000000,  0.264733930000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.284996630000000,  0.785117070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.215003370000000,  0.285117070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.007898090000000,  0.228307980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.492101910000000,  0.728307980000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.110916090000000,  0.177116910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.389083910000000,  0.677116910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.150546920000000,  0.465681360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.349453080000000,  0.965681360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Sr # 29    coordinates: [  0.000000000000000,  0.709233890000000,  0.034378940000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 30    coordinates: [  0.500000000000000,  0.790766110000000,  0.534378940000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.000000000000000,  0.551855970000000,  0.471788180000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.500000000000000,  0.948144030000000,  0.971788180000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.500000000000000,  0.209233890000000,  0.034378940000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 34    coordinates: [  0.000000000000000,  0.290766110000000,  0.534378940000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 35    coordinates: [  0.500000000000000,  0.051855970000000,  0.471788180000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.448144030000000,  0.971788180000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Nb # 37    coordinates: [  0.500000000000000,  0.661457130000000,  0.499310450000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.000000000000000,  0.838542870000000,  0.999310450000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 39    coordinates: [  0.000000000000000,  0.942490290000000,  0.472406460000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 40    coordinates: [  0.500000000000000,  0.557509710000000,  0.972406460000000 ]    mass: 92.906380    reduced_to: 40  - symbol: Nb # 41    coordinates: [  0.000000000000000,  0.161457130000000,  0.499310450000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 42    coordinates: [  0.500000000000000,  0.338542870000000,  0.999310450000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 43    coordinates: [  0.500000000000000,  0.442490290000000,  0.472406460000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 44    coordinates: [  0.000000000000000,  0.057509710000000,  0.972406460000000 ]    mass: 92.906380    reduced_to: 40supercell:  lattice:  - [     7.956766860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    26.929523610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.722846360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.547790740000000,  0.945810390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.547790740000000,  0.945810390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.952209260000000,  0.445810390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.952209260000000,  0.445810390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.592244450000000,  0.665468340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.592244450000000,  0.665468340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.907755550000000,  0.165468340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.907755550000000,  0.165468340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.700539400000000,  0.764733930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.700539400000000,  0.764733930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.799460600000000,  0.264733930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.799460600000000,  0.264733930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.784996630000000,  0.785117070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.784996630000000,  0.785117070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.715003370000000,  0.285117070000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.715003370000000,  0.285117070000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.507898090000000,  0.228307980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.507898090000000,  0.228307980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.992101910000000,  0.728307980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.992101910000000,  0.728307980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.610916090000000,  0.177116910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.610916090000000,  0.177116910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.889083910000000,  0.677116910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.889083910000000,  0.677116910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.650546920000000,  0.465681360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.650546920000000,  0.465681360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.849453080000000,  0.965681360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.750000000000000,  0.849453080000000,  0.965681360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.047790740000000,  0.945810390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.047790740000000,  0.945810390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.452209260000000,  0.445810390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.452209260000000,  0.445810390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.092244450000000,  0.665468340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.092244450000000,  0.665468340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.407755550000000,  0.165468340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.407755550000000,  0.165468340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.200539400000000,  0.764733930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.200539400000000,  0.764733930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.299460600000000,  0.264733930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.299460600000000,  0.264733930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.284996630000000,  0.785117070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.284996630000000,  0.785117070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.215003370000000,  0.285117070000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.215003370000000,  0.285117070000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.007898090000000,  0.228307980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.007898090000000,  0.228307980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.250000000000000,  0.492101910000000,  0.728307980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.492101910000000,  0.728307980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.110916090000000,  0.177116910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.110916090000000,  0.177116910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.389083910000000,  0.677116910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.389083910000000,  0.677116910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.250000000000000,  0.150546920000000,  0.465681360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.150546920000000,  0.465681360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.349453080000000,  0.965681360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.349453080000000,  0.965681360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Sr # 57    coordinates: [  0.000000000000000,  0.709233890000000,  0.034378940000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.500000000000000,  0.709233890000000,  0.034378940000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 59    coordinates: [  0.250000000000000,  0.790766110000000,  0.534378940000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 60    coordinates: [  0.750000000000000,  0.790766110000000,  0.534378940000000 ]    mass: 87.620000    reduced_to: 59  - 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