# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bdfe4882-94e5-4d60-ae33-d6a7e953b7af/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 / P2_1/c (14) / materials id 561154](https://mdr.nims.go.jp/datasets/00d66d15-1b4d-4e20-963d-0014bc425235)

## 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:  - [     4.230513750000000,     0.000000000000000,    -0.001046980000000 ] # a  - [     0.000000000000000,    11.734472410000000,     0.000000000000000 ] # b  - [    -0.154898760000000,     0.000000000000000,     7.271316950000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.719755720000000,  0.622526880000000,  0.881712320000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.280244280000000,  0.377473120000000,  0.118287680000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.280244280000000,  0.122526880000000,  0.618287680000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.719755720000000,  0.877473120000000,  0.381712320000000 ]    mass: 138.905470  - symbol: B  # 5    coordinates: [  0.175574330000000,  0.833648780000000,  0.712112440000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.824425670000000,  0.166351220000000,  0.287887560000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.307356440000000,  0.405936080000000,  0.626259950000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.824425670000000,  0.333648780000000,  0.787887560000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.811836370000000,  0.378617580000000,  0.425387660000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.188163630000000,  0.878617580000000,  0.074612340000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.692643560000000,  0.905936080000000,  0.873740050000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.175574330000000,  0.666351220000000,  0.212112440000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.188163630000000,  0.621382420000000,  0.574612340000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.811836370000000,  0.121382420000000,  0.925387660000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.692643560000000,  0.594063920000000,  0.373740050000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.307356440000000,  0.094063920000000,  0.126259950000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.655412410000000,  0.373169500000000,  0.609741920000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.719897640000000,  0.284668280000000,  0.304999070000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.751138090000000,  0.090349820000000,  0.437700370000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.294559260000000,  0.976270030000000,  0.184102340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.248861910000000,  0.590349820000000,  0.062299630000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.152965970000000,  0.380256150000000,  0.451781820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.344587590000000,  0.873169500000000,  0.890258080000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.280102360000000,  0.784668280000000,  0.195000930000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.705440740000000,  0.023729970000000,  0.815897660000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.655412410000000,  0.126830500000000,  0.109741920000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.170114530000000,  0.169233260000000,  0.263744130000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.294559260000000,  0.523729970000000,  0.684102340000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.829885470000000,  0.669233260000000,  0.236255870000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.705440740000000,  0.476270030000000,  0.315897660000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.847034030000000,  0.880256150000000,  0.048218180000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.829885470000000,  0.830766740000000,  0.736255870000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.751138090000000,  0.409650180000000,  0.937700370000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.280102360000000,  0.715331720000000,  0.695000930000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.344587590000000,  0.626830500000000,  0.390258080000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.719897640000000,  0.215331720000000,  0.804999070000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.152965970000000,  0.119743850000000,  0.951781820000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.248861910000000,  0.909650180000000,  0.562299630000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.170114530000000,  0.330766740000000,  0.763744130000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.847034030000000,  0.619743850000000,  0.548218180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.236379156570598,     0.000000000000000,     0.005035516742621 ] # a*  - [     0.000000000000000,     0.085218999632894,     0.000000000000000 ] # b*  - [     0.000034035684464,     0.000000000000000,     0.137527394138048 ] # c*unit_cell:  lattice:  - [     4.230513750000000,     0.000000000000000,    -0.001046980000000 ] # a  - [     0.000000000000000,    11.734472410000000,     0.000000000000000 ] # b  - [    -0.154898760000000,     0.000000000000000,     7.271316950000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.719755720000000,  0.622526880000000,  0.881712320000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.280244280000000,  0.377473120000000,  0.118287680000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.280244280000000,  0.122526880000000,  0.618287680000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.719755720000000,  0.877473120000000,  0.381712320000000 ]    mass: 138.905470    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.175574330000000,  0.833648780000000,  0.712112440000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.824425670000000,  0.166351220000000,  0.287887560000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.307356440000000,  0.405936080000000,  0.626259950000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.824425670000000,  0.333648780000000,  0.787887560000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.811836370000000,  0.378617580000000,  0.425387660000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.188163630000000,  0.878617580000000,  0.074612340000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.692643560000000,  0.905936080000000,  0.873740050000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.175574330000000,  0.666351220000000,  0.212112440000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.188163630000000,  0.621382420000000,  0.574612340000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.811836370000000,  0.121382420000000,  0.925387660000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.692643560000000,  0.594063920000000,  0.373740050000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.307356440000000,  0.094063920000000,  0.126259950000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.655412410000000,  0.373169500000000,  0.609741920000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.719897640000000,  0.284668280000000,  0.304999070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.751138090000000,  0.090349820000000,  0.437700370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.294559260000000,  0.976270030000000,  0.184102340000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.248861910000000,  0.590349820000000,  0.062299630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.152965970000000,  0.380256150000000,  0.451781820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.344587590000000,  0.873169500000000,  0.890258080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.280102360000000,  0.784668280000000,  0.195000930000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.705440740000000,  0.023729970000000,  0.815897660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.655412410000000,  0.126830500000000,  0.109741920000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.170114530000000,  0.169233260000000,  0.263744130000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.294559260000000,  0.523729970000000,  0.684102340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.829885470000000,  0.669233260000000,  0.236255870000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.705440740000000,  0.476270030000000,  0.315897660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.847034030000000,  0.880256150000000,  0.048218180000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.829885470000000,  0.830766740000000,  0.736255870000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.751138090000000,  0.409650180000000,  0.937700370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.280102360000000,  0.715331720000000,  0.695000930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.344587590000000,  0.626830500000000,  0.390258080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.719897640000000,  0.215331720000000,  0.804999070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.152965970000000,  0.119743850000000,  0.951781820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.248861910000000,  0.909650180000000,  0.562299630000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.170114530000000,  0.330766740000000,  0.763744130000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.847034030000000,  0.619743850000000,  0.548218180000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     8.461027500000000,     0.000000000000000,    -0.002093960000000 ] # a  - [     0.000000000000000,    11.734472410000000,     0.000000000000000 ] # b  - [    -0.154898760000000,     0.000000000000000,     7.271316950000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.359877860000000,  0.622526880000000,  0.881712320000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.859877860000000,  0.622526880000000,  0.881712320000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.140122140000000,  0.377473120000000,  0.118287680000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.640122140000000,  0.377473120000000,  0.118287680000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.140122140000000,  0.122526880000000,  0.618287680000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.640122140000000,  0.122526880000000,  0.618287680000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.359877860000000,  0.877473120000000,  0.381712320000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.859877860000000,  0.877473120000000,  0.381712320000000 ]    mass: 138.905470    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.087787165000000,  0.833648780000000,  0.712112440000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.587787165000000,  0.833648780000000,  0.712112440000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.412212835000000,  0.166351220000000,  0.287887560000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.912212835000000,  0.166351220000000,  0.287887560000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.153678220000000,  0.405936080000000,  0.626259950000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.653678220000000,  0.405936080000000,  0.626259950000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.412212835000000,  0.333648780000000,  0.787887560000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.912212835000000,  0.333648780000000,  0.787887560000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 17    coordinates: [  0.405918185000000,  0.378617580000000,  0.425387660000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.905918185000000,  0.378617580000000,  0.425387660000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.094081815000000,  0.878617580000000,  0.074612340000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.594081815000000,  0.878617580000000,  0.074612340000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.346321780000000,  0.905936080000000,  0.873740050000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.846321780000000,  0.905936080000000,  0.873740050000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.087787165000000,  0.666351220000000,  0.212112440000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.587787165000000,  0.666351220000000,  0.212112440000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.094081815000000,  0.621382420000000,  0.574612340000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.594081815000000,  0.621382420000000,  0.574612340000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.405918185000000,  0.121382420000000,  0.925387660000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.905918185000000,  0.121382420000000,  0.925387660000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.346321780000000,  0.594063920000000,  0.373740050000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.846321780000000,  0.594063920000000,  0.373740050000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.153678220000000,  0.094063920000000,  0.126259950000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.653678220000000,  0.094063920000000,  0.126259950000000 ]    mass: 10.811000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.327706205000000,  0.373169500000000,  0.609741920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.827706205000000,  0.373169500000000,  0.609741920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.359948820000000,  0.284668280000000,  0.304999070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.859948820000000,  0.284668280000000,  0.304999070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.375569045000000,  0.090349820000000,  0.437700370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.875569045000000,  0.090349820000000,  0.437700370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.147279630000000,  0.976270030000000,  0.184102340000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.647279630000000,  0.976270030000000,  0.184102340000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.124430955000000,  0.590349820000000,  0.062299630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.624430955000000,  0.590349820000000,  0.062299630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.076482985000000,  0.380256150000000,  0.451781820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.576482985000000,  0.380256150000000,  0.451781820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.172293795000000,  0.873169500000000,  0.890258080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.672293795000000,  0.873169500000000,  0.890258080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.140051180000000,  0.784668280000000,  0.195000930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.640051180000000,  0.784668280000000,  0.195000930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.352720370000000,  0.023729970000000,  0.815897660000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.852720370000000,  0.023729970000000,  0.815897660000000 ]    mass: 15.999400    reduced_to: 49  - 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symbol: O  # 59    coordinates: [  0.352720370000000,  0.476270030000000,  0.315897660000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.852720370000000,  0.476270030000000,  0.315897660000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.423517015000000,  0.880256150000000,  0.048218180000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.923517015000000,  0.880256150000000,  0.048218180000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.414942735000000,  0.830766740000000,  0.736255870000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.914942735000000,  0.830766740000000,  0.736255870000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.375569045000000,  0.409650180000000,  0.937700370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.875569045000000,  0.409650180000000,  0.937700370000000 ]    mass: 15.999400    reduced_to: 65  - 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