# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a72274ae-2eb5-4e4c-814b-40bc099b286b/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 Ba2YBr7 / P2_1/c (14) / materials id 752620](https://mdr.nims.go.jp/datasets/b0a6c590-4d12-4cb8-bc7c-15393756fed6)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.141543910000000,     0.000000000000000,     0.000368300000000 ] # a  - [     0.000000000000000,    16.220334110000000,     0.000000000000000 ] # b  - [    -0.129901670000000,     0.000000000000000,    11.007951700000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.265183690000000,  0.779546560000000,  0.046851460000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.266427720000000,  0.440430200000000,  0.177063200000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.733572280000000,  0.940430200000000,  0.322936800000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.734816310000000,  0.279546560000000,  0.453148540000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.265183690000000,  0.720453440000000,  0.546851460000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.266427720000000,  0.059569800000000,  0.677063200000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.733572280000000,  0.559569800000000,  0.822936800000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.734816310000000,  0.220453440000000,  0.953148540000000 ]    mass: 137.327000  - symbol: Y  # 9    coordinates: [  0.218938970000000,  0.128053810000000,  0.219823910000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.781061030000000,  0.628053810000000,  0.280176090000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.218938970000000,  0.371946190000000,  0.719823910000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.781061030000000,  0.871946190000000,  0.780176090000000 ]    mass: 88.905850  - symbol: Br # 13    coordinates: [  0.703684990000000,  0.859758710000000,  0.029745290000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.003683440000000,  0.603535260000000,  0.068655550000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.511003570000000,  0.605229280000000,  0.081930210000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.872049850000000,  0.069110740000000,  0.120161870000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.491773420000000,  0.259460590000000,  0.199754160000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.998402600000000,  0.274786160000000,  0.206490320000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.299335330000000,  0.958684470000000,  0.212040290000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.700664670000000,  0.458684470000000,  0.287959710000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.001597400000000,  0.774786160000000,  0.293509680000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.508226580000000,  0.759460590000000,  0.300245840000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.127950150000000,  0.569110740000000,  0.379838130000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.488996430000000,  0.105229280000000,  0.418069790000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.996316560000000,  0.103535260000000,  0.431344450000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.296315010000000,  0.359758710000000,  0.470254710000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.703684990000000,  0.640241290000000,  0.529745290000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.003683440000000,  0.896464740000000,  0.568655550000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.511003570000000,  0.894770720000000,  0.581930210000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.872049850000000,  0.430889260000000,  0.620161870000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.491773420000000,  0.240539410000000,  0.699754160000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.998402600000000,  0.225213840000000,  0.706490320000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.299335330000000,  0.541315530000000,  0.712040290000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.700664670000000,  0.041315530000000,  0.787959710000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.001597400000000,  0.725213840000000,  0.793509680000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.508226580000000,  0.740539410000000,  0.800245840000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.127950150000000,  0.930889260000000,  0.879838130000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.488996430000000,  0.394770720000000,  0.918069790000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.996316560000000,  0.396464740000000,  0.931344450000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.296315010000000,  0.140241290000000,  0.970254710000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.140025658880274,     0.000000000000000,     0.001652402502038 ] # a*  - [     0.000000000000000,     0.061651011207191,     0.000000000000000 ] # b*  - [    -0.000004684927003,     0.000000000000000,     0.090843366565658 ] # c*unit_cell:  lattice:  - [     7.141543910000000,     0.000000000000000,     0.000368300000000 ] # a  - [     0.000000000000000,    16.220334110000000,     0.000000000000000 ] # b  - [    -0.129901670000000,     0.000000000000000,    11.007951700000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.265183690000000,  0.779546560000000,  0.046851460000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.266427720000000,  0.440430200000000,  0.177063200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.733572280000000,  0.940430200000000,  0.322936800000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.734816310000000,  0.279546560000000,  0.453148540000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.265183690000000,  0.720453440000000,  0.546851460000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.266427720000000,  0.059569800000000,  0.677063200000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.733572280000000,  0.559569800000000,  0.822936800000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.734816310000000,  0.220453440000000,  0.953148540000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.218938970000000,  0.128053810000000,  0.219823910000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.781061030000000,  0.628053810000000,  0.280176090000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.218938970000000,  0.371946190000000,  0.719823910000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.781061030000000,  0.871946190000000,  0.780176090000000 ]    mass: 88.905850    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.703684990000000,  0.859758710000000,  0.029745290000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.003683440000000,  0.603535260000000,  0.068655550000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.511003570000000,  0.605229280000000,  0.081930210000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.872049850000000,  0.069110740000000,  0.120161870000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.491773420000000,  0.259460590000000,  0.199754160000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.998402600000000,  0.274786160000000,  0.206490320000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.299335330000000,  0.958684470000000,  0.212040290000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.700664670000000,  0.458684470000000,  0.287959710000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.001597400000000,  0.774786160000000,  0.293509680000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.508226580000000,  0.759460590000000,  0.300245840000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.127950150000000,  0.569110740000000,  0.379838130000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.488996430000000,  0.105229280000000,  0.418069790000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.996316560000000,  0.103535260000000,  0.431344450000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.296315010000000,  0.359758710000000,  0.470254710000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.703684990000000,  0.640241290000000,  0.529745290000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.003683440000000,  0.896464740000000,  0.568655550000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.511003570000000,  0.894770720000000,  0.581930210000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.872049850000000,  0.430889260000000,  0.620161870000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.491773420000000,  0.240539410000000,  0.699754160000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.998402600000000,  0.225213840000000,  0.706490320000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.299335330000000,  0.541315530000000,  0.712040290000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.700664670000000,  0.041315530000000,  0.787959710000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.001597400000000,  0.725213840000000,  0.793509680000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.508226580000000,  0.740539410000000,  0.800245840000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.127950150000000,  0.930889260000000,  0.879838130000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.488996430000000,  0.394770720000000,  0.918069790000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.996316560000000,  0.396464740000000,  0.931344450000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.296315010000000,  0.140241290000000,  0.970254710000000 ]    mass: 79.904000    reduced_to: 40supercell:  lattice:  - [    14.283087820000000,     0.000000000000000,     0.000736600000000 ] # a  - [     0.000000000000000,    16.220334110000000,     0.000000000000000 ] # b  - [    -0.129901670000000,     0.000000000000000,    11.007951700000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.132591845000000,  0.779546560000000,  0.046851460000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.632591845000000,  0.779546560000000,  0.046851460000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.133213860000000,  0.440430200000000,  0.177063200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.633213860000000,  0.440430200000000,  0.177063200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.366786140000000,  0.940430200000000,  0.322936800000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.866786140000000,  0.940430200000000,  0.322936800000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.367408155000000,  0.279546560000000,  0.453148540000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.867408155000000,  0.279546560000000,  0.453148540000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.132591845000000,  0.720453440000000,  0.546851460000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.632591845000000,  0.720453440000000,  0.546851460000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.133213860000000,  0.059569800000000,  0.677063200000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.633213860000000,  0.059569800000000,  0.677063200000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.366786140000000,  0.559569800000000,  0.822936800000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.866786140000000,  0.559569800000000,  0.822936800000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.367408155000000,  0.220453440000000,  0.953148540000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.867408155000000,  0.220453440000000,  0.953148540000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Y  # 17    coordinates: [  0.109469485000000,  0.128053810000000,  0.219823910000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.609469485000000,  0.128053810000000,  0.219823910000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.390530515000000,  0.628053810000000,  0.280176090000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.890530515000000,  0.628053810000000,  0.280176090000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.109469485000000,  0.371946190000000,  0.719823910000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.609469485000000,  0.371946190000000,  0.719823910000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 23    coordinates: [  0.390530515000000,  0.871946190000000,  0.780176090000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.890530515000000,  0.871946190000000,  0.780176090000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Br # 25    coordinates: [  0.351842495000000,  0.859758710000000,  0.029745290000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.851842495000000,  0.859758710000000,  0.029745290000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.001841720000000,  0.603535260000000,  0.068655550000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.501841720000000,  0.603535260000000,  0.068655550000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 29    coordinates: [  0.255501785000000,  0.605229280000000,  0.081930210000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.755501785000000,  0.605229280000000,  0.081930210000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.436024925000000,  0.069110740000000,  0.120161870000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.936024925000000,  0.069110740000000,  0.120161870000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 33    coordinates: [  0.245886710000000,  0.259460590000000,  0.199754160000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.745886710000000,  0.259460590000000,  0.199754160000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.499201300000000,  0.274786160000000,  0.206490320000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.999201300000000,  0.274786160000000,  0.206490320000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 37    coordinates: [  0.149667665000000,  0.958684470000000,  0.212040290000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.649667665000000,  0.958684470000000,  0.212040290000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.350332335000000,  0.458684470000000,  0.287959710000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.850332335000000,  0.458684470000000,  0.287959710000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 41    coordinates: [  0.000798700000000,  0.774786160000000,  0.293509680000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.500798700000000,  0.774786160000000,  0.293509680000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.254113290000000,  0.759460590000000,  0.300245840000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.754113290000000,  0.759460590000000,  0.300245840000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.063975075000000,  0.569110740000000,  0.379838130000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.563975075000000,  0.569110740000000,  0.379838130000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.244498215000000,  0.105229280000000,  0.418069790000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.744498215000000,  0.105229280000000,  0.418069790000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 49    coordinates: [  0.498158280000000,  0.103535260000000,  0.431344450000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.998158280000000,  0.103535260000000,  0.431344450000000 ]    mass: 79.904000    reduced_to: 49  - 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