# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27f7802e-e484-4be0-abb2-bfcd6ccc2986/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 Ta2O5 / Cm (8) / materials id 780772](https://mdr.nims.go.jp/datasets/0a0b1580-21ff-4d34-bf9a-b7e3715a708c)

## 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: "Cm"  number: 8  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:  - [     6.321485420000000,    -3.483525580000000,     0.003973450000000 ] # a  - [     6.321485420000000,     3.483525580000000,     0.003973450000000 ] # b  - [    -3.770148420000000,     0.000000000000000,     6.079782410000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.759331040000000,  0.231478500000000,  0.008050430000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.701792790000000,  0.701792790000000,  0.420805950000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.231478500000000,  0.759331040000000,  0.008050430000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.767279520000000,  0.767279520000000,  0.014944330000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.219738950000000,  0.219738950000000,  0.967695550000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.268809840000000,  0.268809840000000,  0.520432430000000 ]    mass: 180.947880  - symbol: O  # 7    coordinates: [  0.916315010000000,  0.377560530000000,  0.342680760000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.555574050000000,  0.135253910000000,  0.027174520000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.536993360000000,  0.536993360000000,  0.130861500000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.295549450000000,  0.295549450000000,  0.285689870000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.730907990000000,  0.730907990000000,  0.708133030000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.135253910000000,  0.555574050000000,  0.027174520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.377560530000000,  0.916315010000000,  0.342680760000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.817133590000000,  0.817133590000000,  0.334065540000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.952126480000000,  0.952126480000000,  0.116769550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.177594590000000,  0.177594590000000,  0.671854140000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.045459720000000,  0.045459720000000,  0.909005050000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.847242160000000,  0.443224620000000,  0.963331230000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.581068580000000,  0.190856200000000,  0.704345260000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.190856200000000,  0.581068580000000,  0.704345260000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.443224620000000,  0.847242160000000,  0.963331230000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.079064516164242,    -0.143532748222277,     0.049028886330602 ] # a*  - [     0.079064516164242,     0.143532748222277,     0.049028886330602 ] # b*  - [    -0.000103345442507,     0.000000000000000,     0.164415484787591 ] # c*unit_cell:  lattice:  - [    12.642970840000000,     0.000000000000000,     0.007946900000000 ] # a  - [     0.000000000000000,     6.967051160000000,     0.000000000000000 ] # b  - [    -3.770148420000000,     0.000000000000000,     6.079782410000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.995404770000000,  0.236073730000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.701792790000000,  0.000000000000000,  0.420805950000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.995404770000000,  0.763926270000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.767279520000000,  0.000000000000000,  0.014944330000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.719738950000000,  0.500000000000000,  0.967695550000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.768809840000000,  0.500000000000000,  0.520432430000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.495404770000000,  0.736073730000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 8    coordinates: [  0.201792790000000,  0.500000000000000,  0.420805950000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 9    coordinates: [  0.495404770000000,  0.263926270000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 10    coordinates: [  0.267279520000000,  0.500000000000000,  0.014944330000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 11    coordinates: [  0.219738950000000,  0.000000000000000,  0.967695550000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 12    coordinates: [  0.268809840000000,  0.000000000000000,  0.520432430000000 ]    mass: 180.947880    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.646937770000000,  0.730622760000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.845413980000000,  0.289839930000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.536993360000000,  0.000000000000000,  0.130861500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.795549450000000,  0.500000000000000,  0.285689870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.730907990000000,  0.000000000000000,  0.708133030000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.845413980000000,  0.710160070000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.646937770000000,  0.269377240000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.817133590000000,  0.000000000000000,  0.334065540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.952126480000000,  0.000000000000000,  0.116769550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.677594590000000,  0.500000000000000,  0.671854140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.545459720000000,  0.500000000000000,  0.909005050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.645233390000000,  0.797991230000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.885962390000000,  0.304893810000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.885962390000000,  0.695106190000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.645233390000000,  0.202008770000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.146937770000000,  0.230622760000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 29    coordinates: [  0.345413980000000,  0.789839930000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 30    coordinates: [  0.036993360000000,  0.500000000000000,  0.130861500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 31    coordinates: [  0.295549450000000,  0.000000000000000,  0.285689870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 32    coordinates: [  0.230907990000000,  0.500000000000000,  0.708133030000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 33    coordinates: [  0.345413980000000,  0.210160070000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 34    coordinates: [  0.146937770000000,  0.769377240000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.317133590000000,  0.500000000000000,  0.334065540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 36    coordinates: [  0.452126480000000,  0.500000000000000,  0.116769550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 37    coordinates: [  0.177594590000000,  0.000000000000000,  0.671854140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 38    coordinates: [  0.045459720000000,  0.000000000000000,  0.909005050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 39    coordinates: [  0.145233390000000,  0.297991230000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 40    coordinates: [  0.385962390000000,  0.804893810000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 41    coordinates: [  0.385962390000000,  0.195106190000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 42    coordinates: [  0.145233390000000,  0.702008770000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 27supercell:  lattice:  - [    12.642970840000000,     0.000000000000000,     0.007946900000000 ] # a  - [     0.000000000000000,    13.934102319999999,     0.000000000000000 ] # b  - [    -3.770148420000000,     0.000000000000000,     6.079782410000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.995404770000000,  0.118036865000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.995404770000000,  0.618036865000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 3    coordinates: [  0.701792790000000,  0.000000000000000,  0.420805950000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.701792790000000,  0.500000000000000,  0.420805950000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 5    coordinates: [  0.995404770000000,  0.381963135000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.995404770000000,  0.881963135000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 7    coordinates: [  0.767279520000000,  0.000000000000000,  0.014944330000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.767279520000000,  0.500000000000000,  0.014944330000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.719738950000000,  0.250000000000000,  0.967695550000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.719738950000000,  0.750000000000000,  0.967695550000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.768809840000000,  0.250000000000000,  0.520432430000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.768809840000000,  0.750000000000000,  0.520432430000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 13    coordinates: [  0.495404770000000,  0.368036865000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 14    coordinates: [  0.495404770000000,  0.868036865000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 15    coordinates: [  0.201792790000000,  0.250000000000000,  0.420805950000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 16    coordinates: [  0.201792790000000,  0.750000000000000,  0.420805950000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 17    coordinates: [  0.495404770000000,  0.131963135000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 18    coordinates: [  0.495404770000000,  0.631963135000000,  0.008050430000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 19    coordinates: [  0.267279520000000,  0.250000000000000,  0.014944330000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 20    coordinates: [  0.267279520000000,  0.750000000000000,  0.014944330000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 21    coordinates: [  0.219738950000000,  0.000000000000000,  0.967695550000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 22    coordinates: [  0.219738950000000,  0.500000000000000,  0.967695550000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 23    coordinates: [  0.268809840000000,  0.000000000000000,  0.520432430000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 24    coordinates: [  0.268809840000000,  0.500000000000000,  0.520432430000000 ]    mass: 180.947880    reduced_to: 11  - symbol: O  # 25    coordinates: [  0.646937770000000,  0.365311380000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.646937770000000,  0.865311380000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.845413980000000,  0.144919965000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.845413980000000,  0.644919965000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.536993360000000,  0.000000000000000,  0.130861500000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.536993360000000,  0.500000000000000,  0.130861500000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.795549450000000,  0.250000000000000,  0.285689870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.795549450000000,  0.750000000000000,  0.285689870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.730907990000000,  0.000000000000000,  0.708133030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.730907990000000,  0.500000000000000,  0.708133030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.845413980000000,  0.355080035000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.845413980000000,  0.855080035000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.646937770000000,  0.134688620000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.646937770000000,  0.634688620000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.817133590000000,  0.000000000000000,  0.334065540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.817133590000000,  0.500000000000000,  0.334065540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.952126480000000,  0.000000000000000,  0.116769550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.952126480000000,  0.500000000000000,  0.116769550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.677594590000000,  0.250000000000000,  0.671854140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.677594590000000,  0.750000000000000,  0.671854140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.545459720000000,  0.250000000000000,  0.909005050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.545459720000000,  0.750000000000000,  0.909005050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.645233390000000,  0.398995615000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.645233390000000,  0.898995615000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.885962390000000,  0.152446905000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.885962390000000,  0.652446905000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.885962390000000,  0.347553095000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.885962390000000,  0.847553095000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.645233390000000,  0.101004385000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.645233390000000,  0.601004385000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.146937770000000,  0.115311380000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.146937770000000,  0.615311380000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 57    coordinates: [  0.345413980000000,  0.394919965000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 58    coordinates: [  0.345413980000000,  0.894919965000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 59    coordinates: [  0.036993360000000,  0.250000000000000,  0.130861500000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.036993360000000,  0.750000000000000,  0.130861500000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 61    coordinates: [  0.295549450000000,  0.000000000000000,  0.285689870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 62    coordinates: [  0.295549450000000,  0.500000000000000,  0.285689870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 63    coordinates: [  0.230907990000000,  0.250000000000000,  0.708133030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 64    coordinates: [  0.230907990000000,  0.750000000000000,  0.708133030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 65    coordinates: [  0.345413980000000,  0.105080035000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 66    coordinates: [  0.345413980000000,  0.605080035000000,  0.027174520000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 67    coordinates: [  0.146937770000000,  0.384688620000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.146937770000000,  0.884688620000000,  0.342680760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 69    coordinates: [  0.317133590000000,  0.250000000000000,  0.334065540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 70    coordinates: [  0.317133590000000,  0.750000000000000,  0.334065540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 71    coordinates: [  0.452126480000000,  0.250000000000000,  0.116769550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 72    coordinates: [  0.452126480000000,  0.750000000000000,  0.116769550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 73    coordinates: [  0.177594590000000,  0.000000000000000,  0.671854140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 74    coordinates: [  0.177594590000000,  0.500000000000000,  0.671854140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 75    coordinates: [  0.045459720000000,  0.000000000000000,  0.909005050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 76    coordinates: [  0.045459720000000,  0.500000000000000,  0.909005050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 77    coordinates: [  0.145233390000000,  0.148995615000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 78    coordinates: [  0.145233390000000,  0.648995615000000,  0.963331230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 79    coordinates: [  0.385962390000000,  0.402446905000000,  0.704345260000000 ]    mass: 15.999400    reduced_to: 49  - 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