# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3b6c5e1-90c4-4e6b-a93b-6a5c50f89333/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 LiNb3(Bi2O7)2 / C2/c (15) / materials id 559052](https://mdr.nims.go.jp/datasets/96f00b38-834c-44cb-9ea2-761f452120c9)

## 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,   1 ]primitive_cell:  lattice:  - [     6.557420350000000,    -3.837140835000000,    -0.002288050000000 ] # a  - [     6.557420350000000,     3.837140835000000,    -0.002288050000000 ] # b  - [    -2.430554430000000,     0.000000000000000,    11.821054370000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.467542130000000,  0.532457870000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.532457870000000,  0.467542130000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Nb # 3    coordinates: [  0.375284230000000,  0.125854510000000,  0.739561830000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.874145490000000,  0.624715770000000,  0.760438170000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.134927070000000,  0.865072930000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.125854510000000,  0.375284230000000,  0.239561830000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.624715770000000,  0.874145490000000,  0.260438170000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.865072930000000,  0.134927070000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Bi # 9    coordinates: [  0.507351340000000,  0.727460540000000,  0.506116850000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.256729190000000,  0.975494030000000,  0.972690650000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.743270810000000,  0.024505970000000,  0.027309350000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.272539460000000,  0.492648660000000,  0.993883150000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.975494030000000,  0.256729190000000,  0.472690650000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.492648660000000,  0.272539460000000,  0.493883150000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.024505970000000,  0.743270810000000,  0.527309350000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.727460540000000,  0.507351340000000,  0.006116850000000 ]    mass: 208.980400  - symbol: O  # 17    coordinates: [  0.853459080000000,  0.137010260000000,  0.582806670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.422389360000000,  0.615387280000000,  0.910048890000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.137010260000000,  0.853459080000000,  0.082806670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.727442640000000,  0.852883080000000,  0.417508680000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.553401160000000,  0.853979580000000,  0.086765410000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.384612720000000,  0.577610640000000,  0.589951110000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.149067120000000,  0.073155980000000,  0.769484480000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.146540920000000,  0.862989740000000,  0.417193330000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.852883080000000,  0.727442640000000,  0.917508680000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.926844020000000,  0.850932880000000,  0.730515520000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.446598840000000,  0.146020420000000,  0.913234590000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.073155980000000,  0.149067120000000,  0.269484480000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.577610640000000,  0.384612720000000,  0.089951110000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.439850350000000,  0.773804270000000,  0.283484590000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.146020420000000,  0.446598840000000,  0.413234590000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.853979580000000,  0.553401160000000,  0.586765410000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.773804270000000,  0.439850350000000,  0.783484590000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.560149650000000,  0.226195730000000,  0.716515410000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.436588110000000,  0.156050050000000,  0.283798800000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.563411890000000,  0.843949950000000,  0.716201200000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.226195730000000,  0.560149650000000,  0.216515410000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.156050050000000,  0.436588110000000,  0.783798800000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.272557360000000,  0.147116920000000,  0.582491320000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.615387280000000,  0.422389360000000,  0.410048890000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.862989740000000,  0.146540920000000,  0.917193330000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.843949950000000,  0.563411890000000,  0.216201200000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.147116920000000,  0.272557360000000,  0.082491320000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.850932880000000,  0.926844020000000,  0.230515520000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.076254967282423,    -0.130305355341486,     0.015678960838567 ] # a*  - [     0.076254967282423,     0.130305355341486,     0.015678960838567 ] # b*  - [     0.000029519393521,     0.000000000000000,     0.084600892373080 ] # c*unit_cell:  lattice:  - [    13.114840700000000,     0.000000000000000,    -0.004576100000000 ] # a  - [     0.000000000000000,     7.674281670000000,     0.000000000000000 ] # b  - [    -2.430554430000000,     0.000000000000000,    11.821054370000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.032457870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.967542130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.532457870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.467542130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Nb # 5    coordinates: [  0.250569370000000,  0.875285140000000,  0.739561830000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.749430630000000,  0.875285140000000,  0.760438170000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.365072930000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.250569370000000,  0.124714860000000,  0.239561830000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.749430630000000,  0.124714860000000,  0.260438170000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.634927070000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.750569370000000,  0.375285140000000,  0.739561830000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.249430630000000,  0.375285140000000,  0.760438170000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.865072930000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 14    coordinates: [  0.750569370000000,  0.624714860000000,  0.239561830000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 15    coordinates: [  0.249430630000000,  0.624714860000000,  0.260438170000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.134927070000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Bi # 17    coordinates: [  0.617405940000000,  0.110054600000000,  0.506116850000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.616111610000000,  0.359382420000000,  0.972690650000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.383888390000000,  0.640617580000000,  0.027309350000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.382594060000000,  0.110054600000000,  0.993883150000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.616111610000000,  0.640617580000000,  0.472690650000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.382594060000000,  0.889945400000000,  0.493883150000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.383888390000000,  0.359382420000000,  0.527309350000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.617405940000000,  0.889945400000000,  0.006116850000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.117405940000000,  0.610054600000000,  0.506116850000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 26    coordinates: [  0.116111610000000,  0.859382420000000,  0.972690650000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 27    coordinates: [  0.883888390000000,  0.140617580000000,  0.027309350000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 28    coordinates: [  0.882594060000000,  0.610054600000000,  0.993883150000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 29    coordinates: [  0.116111610000000,  0.140617580000000,  0.472690650000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 30    coordinates: [  0.882594060000000,  0.389945400000000,  0.493883150000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 31    coordinates: [  0.883888390000000,  0.859382420000000,  0.527309350000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 32    coordinates: [  0.117405940000000,  0.389945400000000,  0.006116850000000 ]    mass: 208.980400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.495234670000000,  0.641775590000000,  0.582806670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.518888320000000,  0.096498960000000,  0.910048890000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.495234670000000,  0.358224410000000,  0.082806670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.790162860000000,  0.062720220000000,  0.417508680000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.703690370000000,  0.150289210000000,  0.086765410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.481111680000000,  0.096498960000000,  0.589951110000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.111111550000000,  0.962044430000000,  0.769484480000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.504765330000000,  0.358224410000000,  0.417193330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.790162860000000,  0.937279780000000,  0.917508680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.888888450000000,  0.962044430000000,  0.730515520000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.296309630000000,  0.849710790000000,  0.913234590000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.111111550000000,  0.037955570000000,  0.269484480000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.481111680000000,  0.903501040000000,  0.089951110000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.606827310000000,  0.166976960000000,  0.283484590000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.296309630000000,  0.150289210000000,  0.413234590000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.703690370000000,  0.849710790000000,  0.586765410000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.606827310000000,  0.833023040000000,  0.783484590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.393172690000000,  0.833023040000000,  0.716515410000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.296319080000000,  0.859730970000000,  0.283798800000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.703680920000000,  0.140269030000000,  0.716201200000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.393172690000000,  0.166976960000000,  0.216515410000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.296319080000000,  0.140269030000000,  0.783798800000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.209837140000000,  0.937279780000000,  0.582491320000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.518888320000000,  0.903501040000000,  0.410048890000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.504765330000000,  0.641775590000000,  0.917193330000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.703680920000000,  0.859730970000000,  0.216201200000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.209837140000000,  0.062720220000000,  0.082491320000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.888888450000000,  0.037955570000000,  0.230515520000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.995234670000000,  0.141775590000000,  0.582806670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.018888320000000,  0.596498960000000,  0.910048890000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 63    coordinates: [  0.995234670000000,  0.858224410000000,  0.082806670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.290162860000000,  0.562720220000000,  0.417508680000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 65    coordinates: [  0.203690370000000,  0.650289210000000,  0.086765410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.981111680000000,  0.596498960000000,  0.589951110000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 67    coordinates: [  0.611111550000000,  0.462044430000000,  0.769484480000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.004765330000000,  0.858224410000000,  0.417193330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 69    coordinates: [  0.290162860000000,  0.437279780000000,  0.917508680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.388888450000000,  0.462044430000000,  0.730515520000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 71    coordinates: [  0.796309630000000,  0.349710790000000,  0.913234590000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.611111550000000,  0.537955570000000,  0.269484480000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 73    coordinates: [  0.981111680000000,  0.403501040000000,  0.089951110000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.106827310000000,  0.666976960000000,  0.283484590000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 75    coordinates: [  0.796309630000000,  0.650289210000000,  0.413234590000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 76    coordinates: [  0.203690370000000,  0.349710790000000,  0.586765410000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 77    coordinates: [  0.106827310000000,  0.333023040000000,  0.783484590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 78    coordinates: [  0.893172690000000,  0.333023040000000,  0.716515410000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 79    coordinates: [  0.796319080000000,  0.359730970000000,  0.283798800000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 80    coordinates: [  0.203680920000000,  0.640269030000000,  0.716201200000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 81    coordinates: [  0.893172690000000,  0.666976960000000,  0.216515410000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 82    coordinates: [  0.796319080000000,  0.640269030000000,  0.783798800000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 83    coordinates: [  0.709837140000000,  0.437279780000000,  0.582491320000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.018888320000000,  0.403501040000000,  0.410048890000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 85    coordinates: [  0.004765330000000,  0.141775590000000,  0.917193330000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 86    coordinates: [  0.203680920000000,  0.359730970000000,  0.216201200000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 87    coordinates: [  0.709837140000000,  0.562720220000000,  0.082491320000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 88    coordinates: [  0.388888450000000,  0.537955570000000,  0.230515520000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    13.114840700000000,     0.000000000000000,    -0.004576100000000 ] # a  - [     0.000000000000000,     7.674281670000000,     0.000000000000000 ] # b  - [    -2.430554430000000,     0.000000000000000,    11.821054370000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.032457870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.967542130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.532457870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.467542130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Nb # 5    coordinates: [  0.250569370000000,  0.875285140000000,  0.739561830000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.749430630000000,  0.875285140000000,  0.760438170000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.365072930000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.250569370000000,  0.124714860000000,  0.239561830000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.749430630000000,  0.124714860000000,  0.260438170000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.634927070000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.750569370000000,  0.375285140000000,  0.739561830000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.249430630000000,  0.375285140000000,  0.760438170000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.865072930000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 7  - 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