# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07a9e1c6-6c3e-4899-8672-cde5bc5a05da/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 La(BO2)3 / C2/c (15) / materials id 4658](https://mdr.nims.go.jp/datasets/f5df2fae-42ea-463d-b1d2-3344c03b7fc3)

## 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,   2 ]primitive_cell:  lattice:  - [     4.940283265000000,    -4.073541355000000,     0.034794930000000 ] # a  - [     4.940283265000000,     4.073541355000000,     0.034794930000000 ] # b  - [    -3.893207420000000,     0.000000000000000,     5.149733560000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.779556060000000,  0.220443940000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.342750250000000,  0.205913790000000,  0.418717410000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.794086210000000,  0.657249750000000,  0.081282590000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.220443940000000,  0.779556060000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.205913790000000,  0.342750250000000,  0.918717410000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.657249750000000,  0.794086210000000,  0.581282590000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.585851910000000,  0.208412330000000,  0.509219640000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.791587670000000,  0.414148090000000,  0.990780360000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.782117330000000,  0.006165150000000,  0.786118310000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.993834850000000,  0.217882670000000,  0.713881690000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.217882670000000,  0.993834850000000,  0.213881690000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.006165150000000,  0.782117330000000,  0.286118310000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.214057730000000,  0.386023410000000,  0.504893930000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.613976590000000,  0.785942270000000,  0.995106070000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.785942270000000,  0.613976590000000,  0.495106070000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.386023410000000,  0.214057730000000,  0.004893930000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.208412330000000,  0.585851910000000,  0.009219640000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.414148090000000,  0.791587670000000,  0.490780360000000 ]    mass: 15.999400  - symbol: La # 19    coordinates: [  0.198179880000000,  0.801820120000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.801820120000000,  0.198179880000000,  0.250000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.100672729571476,    -0.122743322437683,     0.076108756539110 ] # a*  - [     0.100672729571476,     0.122743322437683,     0.076108756539110 ] # b*  - [    -0.001360420121754,     0.000000000000000,     0.193156323661854 ] # c*unit_cell:  lattice:  - [     9.880566529999999,     0.000000000000000,     0.069589860000000 ] # a  - [     0.000000000000000,     8.147082709999999,     0.000000000000000 ] # b  - [    -3.893207420000000,     0.000000000000000,     5.149733560000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.220443940000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.274332020000000,  0.931581770000000,  0.418717410000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.225667980000000,  0.431581770000000,  0.081282590000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.279556060000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.274332020000000,  0.068418230000000,  0.918717410000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.225667980000000,  0.568418230000000,  0.581282590000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.500000000000000,  0.720443940000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.774332020000000,  0.431581770000000,  0.418717410000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.725667980000000,  0.931581770000000,  0.081282590000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.000000000000000,  0.779556060000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.774332020000000,  0.568418230000000,  0.918717410000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.725667980000000,  0.068418230000000,  0.581282590000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.897132120000000,  0.311280210000000,  0.509219640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.102867880000000,  0.311280210000000,  0.990780360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.894141240000000,  0.112023910000000,  0.786118310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.105858760000000,  0.112023910000000,  0.713881690000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.605858760000000,  0.387976090000000,  0.213881690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.394141240000000,  0.387976090000000,  0.286118310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.300040570000000,  0.085982840000000,  0.504893930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.199959430000000,  0.585982840000000,  0.995106070000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.199959430000000,  0.414017160000000,  0.495106070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.300040570000000,  0.914017160000000,  0.004893930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.397132120000000,  0.188719790000000,  0.009219640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.602867880000000,  0.188719790000000,  0.490780360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.397132120000000,  0.811280210000000,  0.509219640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.602867880000000,  0.811280210000000,  0.990780360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.394141240000000,  0.612023910000000,  0.786118310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.605858760000000,  0.612023910000000,  0.713881690000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.105858760000000,  0.887976090000000,  0.213881690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.894141240000000,  0.887976090000000,  0.286118310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.800040570000000,  0.585982840000000,  0.504893930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.699959430000000,  0.085982840000000,  0.995106070000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.699959430000000,  0.914017160000000,  0.495106070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.800040570000000,  0.414017160000000,  0.004893930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.897132120000000,  0.688719790000000,  0.009219640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.102867880000000,  0.688719790000000,  0.490780360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: La # 37    coordinates: [  0.500000000000000,  0.301820120000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.000000000000000,  0.198179880000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 39    coordinates: [  0.000000000000000,  0.801820120000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 40    coordinates: [  0.500000000000000,  0.698179880000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 38supercell:  lattice:  - [     9.880566529999999,     0.000000000000000,     0.069589860000000 ] # a  - [     0.000000000000000,     8.147082709999999,     0.000000000000000 ] # b  - [    -7.786414840000000,     0.000000000000000,    10.299467119999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.220443940000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.220443940000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.274332020000000,  0.931581770000000,  0.209358705000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.274332020000000,  0.931581770000000,  0.709358705000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.225667980000000,  0.431581770000000,  0.040641295000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.225667980000000,  0.431581770000000,  0.540641295000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.500000000000000,  0.279556060000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.279556060000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.274332020000000,  0.068418230000000,  0.459358705000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.274332020000000,  0.068418230000000,  0.959358705000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.225667980000000,  0.568418230000000,  0.290641295000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.225667980000000,  0.568418230000000,  0.790641295000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.500000000000000,  0.720443940000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.500000000000000,  0.720443940000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.774332020000000,  0.431581770000000,  0.209358705000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.774332020000000,  0.431581770000000,  0.709358705000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 17    coordinates: [  0.725667980000000,  0.931581770000000,  0.040641295000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.725667980000000,  0.931581770000000,  0.540641295000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.779556060000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.000000000000000,  0.779556060000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 21    coordinates: [  0.774332020000000,  0.568418230000000,  0.459358705000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.774332020000000,  0.568418230000000,  0.959358705000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 23    coordinates: [  0.725667980000000,  0.068418230000000,  0.290641295000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.725667980000000,  0.068418230000000,  0.790641295000000 ]    mass: 10.811000    reduced_to: 11  - symbol: O  # 25    coordinates: [  0.897132120000000,  0.311280210000000,  0.254609820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.897132120000000,  0.311280210000000,  0.754609820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.102867880000000,  0.311280210000000,  0.495390180000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.102867880000000,  0.311280210000000,  0.995390180000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.894141240000000,  0.112023910000000,  0.393059155000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.894141240000000,  0.112023910000000,  0.893059155000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.105858760000000,  0.112023910000000,  0.356940845000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.105858760000000,  0.112023910000000,  0.856940845000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.605858760000000,  0.387976090000000,  0.106940845000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.605858760000000,  0.387976090000000,  0.606940845000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.394141240000000,  0.387976090000000,  0.143059155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.394141240000000,  0.387976090000000,  0.643059155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.300040570000000,  0.085982840000000,  0.252446965000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.300040570000000,  0.085982840000000,  0.752446965000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.199959430000000,  0.585982840000000,  0.497553035000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.199959430000000,  0.585982840000000,  0.997553035000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.199959430000000,  0.414017160000000,  0.247553035000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.199959430000000,  0.414017160000000,  0.747553035000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.300040570000000,  0.914017160000000,  0.002446965000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.300040570000000,  0.914017160000000,  0.502446965000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.397132120000000,  0.188719790000000,  0.004609820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.397132120000000,  0.188719790000000,  0.504609820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.602867880000000,  0.188719790000000,  0.245390180000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.602867880000000,  0.188719790000000,  0.745390180000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.397132120000000,  0.811280210000000,  0.254609820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.397132120000000,  0.811280210000000,  0.754609820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.602867880000000,  0.811280210000000,  0.495390180000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.602867880000000,  0.811280210000000,  0.995390180000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.394141240000000,  0.612023910000000,  0.393059155000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.394141240000000,  0.612023910000000,  0.893059155000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.605858760000000,  0.612023910000000,  0.356940845000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.605858760000000,  0.612023910000000,  0.856940845000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.105858760000000,  0.887976090000000,  0.106940845000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.105858760000000,  0.887976090000000,  0.606940845000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.894141240000000,  0.887976090000000,  0.143059155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.894141240000000,  0.887976090000000,  0.643059155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.800040570000000,  0.585982840000000,  0.252446965000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.800040570000000,  0.585982840000000,  0.752446965000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.699959430000000,  0.085982840000000,  0.497553035000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.699959430000000,  0.085982840000000,  0.997553035000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.699959430000000,  0.914017160000000,  0.247553035000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.699959430000000,  0.914017160000000,  0.747553035000000 ]    mass: 15.999400    reduced_to: 41  - 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