# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37147e1f-2d32-44cc-8caa-5e1b451101a7/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 Ba3La2(BO3)4 / Pnma (62) / materials id 6446](https://mdr.nims.go.jp/datasets/4e911a50-5967-477e-ace1-36e266782674)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.747943080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.714311830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.984582180000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.819659080000000,  0.535654000000000,  0.953338600000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.480896960000000,  0.750000000000000,  0.890463500000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.980896960000000,  0.750000000000000,  0.609536500000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.019103040000000,  0.250000000000000,  0.390463500000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.519103040000000,  0.250000000000000,  0.109536500000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.228889240000000,  0.750000000000000,  0.137248820000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.728889240000000,  0.750000000000000,  0.362751180000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.271110760000000,  0.250000000000000,  0.637248820000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.771110760000000,  0.250000000000000,  0.862751180000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.819659080000000,  0.964346000000000,  0.953338600000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.319659080000000,  0.535654000000000,  0.546661400000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.680340920000000,  0.035654000000000,  0.453338600000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.180340920000000,  0.464346000000000,  0.046661400000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.180340920000000,  0.035654000000000,  0.046661400000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.680340920000000,  0.464346000000000,  0.453338600000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.319659080000000,  0.964346000000000,  0.546661400000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.607976390000000,  0.466311400000000,  0.312243000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.172814010000000,  0.010072830000000,  0.519066750000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.827185990000000,  0.510072830000000,  0.480933250000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.327185990000000,  0.989927170000000,  0.019066750000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.403844300000000,  0.750000000000000,  0.751726770000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.621806160000000,  0.084907720000000,  0.565978540000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.121806160000000,  0.415092280000000,  0.934021460000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.878193840000000,  0.915092280000000,  0.065978540000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.378193840000000,  0.584907720000000,  0.434021460000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.378193840000000,  0.915092280000000,  0.434021460000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.878193840000000,  0.584907720000000,  0.065978540000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.121806160000000,  0.084907720000000,  0.934021460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.621806160000000,  0.415092280000000,  0.565978540000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.842803400000000,  0.250000000000000,  0.000316010000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.342803400000000,  0.250000000000000,  0.499683990000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.657196600000000,  0.750000000000000,  0.500316010000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.157196600000000,  0.750000000000000,  0.999683990000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.596155700000000,  0.250000000000000,  0.248273230000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.096155700000000,  0.250000000000000,  0.251726770000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.903844300000000,  0.750000000000000,  0.748273230000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.970740980000000,  0.177215700000000,  0.455752420000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.470740980000000,  0.322784300000000,  0.044247580000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.529259020000000,  0.822784300000000,  0.955752420000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.029259020000000,  0.677215700000000,  0.544247580000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.029259020000000,  0.822784300000000,  0.544247580000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.529259020000000,  0.677215700000000,  0.955752420000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.470740980000000,  0.177215700000000,  0.044247580000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.970740980000000,  0.322784300000000,  0.455752420000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.892023610000000,  0.533688600000000,  0.812243000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.392023610000000,  0.966311400000000,  0.687757000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.672814010000000,  0.489927170000000,  0.980933250000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.107976390000000,  0.033688600000000,  0.187757000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.107976390000000,  0.466311400000000,  0.187757000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.607976390000000,  0.033688600000000,  0.312243000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.392023610000000,  0.533688600000000,  0.687757000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.892023610000000,  0.966311400000000,  0.812243000000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.741649390000000,  0.177028370000000,  0.790484640000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.241649390000000,  0.322971630000000,  0.709515360000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.758350610000000,  0.822971630000000,  0.290484640000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.258350610000000,  0.677028370000000,  0.209515360000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.258350610000000,  0.822971630000000,  0.209515360000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.758350610000000,  0.677028370000000,  0.290484640000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.241649390000000,  0.177028370000000,  0.709515360000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.741649390000000,  0.322971630000000,  0.790484640000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.672814010000000,  0.010072830000000,  0.980933250000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.172814010000000,  0.489927170000000,  0.519066750000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.827185990000000,  0.989927170000000,  0.480933250000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.327185990000000,  0.510072830000000,  0.019066750000000 ]    mass: 15.999400  - symbol: Ba # 65    coordinates: [  0.328377470000000,  0.750000000000000,  0.465994190000000 ]    mass: 137.327000  - symbol: Ba # 66    coordinates: [  0.828377470000000,  0.750000000000000,  0.034005810000000 ]    mass: 137.327000  - symbol: Ba # 67    coordinates: [  0.171622530000000,  0.250000000000000,  0.965994190000000 ]    mass: 137.327000  - symbol: Ba # 68    coordinates: [  0.671622530000000,  0.250000000000000,  0.534005810000000 ]    mass: 137.327000  - symbol: Ba # 69    coordinates: [  0.675803040000000,  0.875466680000000,  0.659423660000000 ]    mass: 137.327000  - symbol: Ba # 70    coordinates: [  0.175803040000000,  0.624533320000000,  0.840576340000000 ]    mass: 137.327000  - symbol: Ba # 71    coordinates: [  0.824196960000000,  0.124533320000000,  0.159423660000000 ]    mass: 137.327000  - symbol: Ba # 72    coordinates: [  0.324196960000000,  0.375466680000000,  0.340576340000000 ]    mass: 137.327000  - symbol: Ba # 73    coordinates: [  0.324196960000000,  0.124533320000000,  0.340576340000000 ]    mass: 137.327000  - symbol: Ba # 74    coordinates: [  0.824196960000000,  0.375466680000000,  0.159423660000000 ]    mass: 137.327000  - symbol: Ba # 75    coordinates: [  0.675803040000000,  0.624533320000000,  0.659423660000000 ]    mass: 137.327000  - symbol: Ba # 76    coordinates: [  0.175803040000000,  0.875466680000000,  0.840576340000000 ]    mass: 137.327000  - symbol: La # 77    coordinates: [  0.968262230000000,  0.415096360000000,  0.670603610000000 ]    mass: 138.905470  - symbol: La # 78    coordinates: [  0.468262230000000,  0.084903640000000,  0.829396390000000 ]    mass: 138.905470  - symbol: La # 79    coordinates: [  0.531737770000000,  0.584903640000000,  0.170603610000000 ]    mass: 138.905470  - symbol: La # 80    coordinates: [  0.031737770000000,  0.915096360000000,  0.329396390000000 ]    mass: 138.905470  - symbol: La # 81    coordinates: [  0.031737770000000,  0.584903640000000,  0.329396390000000 ]    mass: 138.905470  - symbol: La # 82    coordinates: [  0.531737770000000,  0.915096360000000,  0.170603610000000 ]    mass: 138.905470  - symbol: La # 83    coordinates: [  0.468262230000000,  0.415096360000000,  0.829396390000000 ]    mass: 138.905470  - symbol: La # 84    coordinates: [  0.968262230000000,  0.084903640000000,  0.670603610000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.129066513482957,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.059828966347578,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111301781203141 ] # c*unit_cell:  lattice:  - [     7.747943080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.714311830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.984582180000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.819659080000000,  0.535654000000000,  0.953338600000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.480896960000000,  0.750000000000000,  0.890463500000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.980896960000000,  0.750000000000000,  0.609536500000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.019103040000000,  0.250000000000000,  0.390463500000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.519103040000000,  0.250000000000000,  0.109536500000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.228889240000000,  0.750000000000000,  0.137248820000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.728889240000000,  0.750000000000000,  0.362751180000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.271110760000000,  0.250000000000000,  0.637248820000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.771110760000000,  0.250000000000000,  0.862751180000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.819659080000000,  0.964346000000000,  0.953338600000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.319659080000000,  0.535654000000000,  0.546661400000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.680340920000000,  0.035654000000000,  0.453338600000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.180340920000000,  0.464346000000000,  0.046661400000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.180340920000000,  0.035654000000000,  0.046661400000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.680340920000000,  0.464346000000000,  0.453338600000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.319659080000000,  0.964346000000000,  0.546661400000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.607976390000000,  0.466311400000000,  0.312243000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.172814010000000,  0.010072830000000,  0.519066750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.827185990000000,  0.510072830000000,  0.480933250000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.327185990000000,  0.989927170000000,  0.019066750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.403844300000000,  0.750000000000000,  0.751726770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.621806160000000,  0.084907720000000,  0.565978540000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.121806160000000,  0.415092280000000,  0.934021460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.878193840000000,  0.915092280000000,  0.065978540000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.378193840000000,  0.584907720000000,  0.434021460000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.378193840000000,  0.915092280000000,  0.434021460000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.878193840000000,  0.584907720000000,  0.065978540000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.121806160000000,  0.084907720000000,  0.934021460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.621806160000000,  0.415092280000000,  0.565978540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.842803400000000,  0.250000000000000,  0.000316010000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.342803400000000,  0.250000000000000,  0.499683990000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.657196600000000,  0.750000000000000,  0.500316010000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.157196600000000,  0.750000000000000,  0.999683990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.596155700000000,  0.250000000000000,  0.248273230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.096155700000000,  0.250000000000000,  0.251726770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.903844300000000,  0.750000000000000,  0.748273230000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.970740980000000,  0.177215700000000,  0.455752420000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.470740980000000,  0.322784300000000,  0.044247580000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.529259020000000,  0.822784300000000,  0.955752420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.029259020000000,  0.677215700000000,  0.544247580000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.029259020000000,  0.822784300000000,  0.544247580000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.529259020000000,  0.677215700000000,  0.955752420000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.470740980000000,  0.177215700000000,  0.044247580000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.970740980000000,  0.322784300000000,  0.455752420000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.892023610000000,  0.533688600000000,  0.812243000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.392023610000000,  0.966311400000000,  0.687757000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.672814010000000,  0.489927170000000,  0.980933250000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.107976390000000,  0.033688600000000,  0.187757000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.107976390000000,  0.466311400000000,  0.187757000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.607976390000000,  0.033688600000000,  0.312243000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.392023610000000,  0.533688600000000,  0.687757000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.892023610000000,  0.966311400000000,  0.812243000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.741649390000000,  0.177028370000000,  0.790484640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.241649390000000,  0.322971630000000,  0.709515360000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.758350610000000,  0.822971630000000,  0.290484640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.258350610000000,  0.677028370000000,  0.209515360000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.258350610000000,  0.822971630000000,  0.209515360000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.758350610000000,  0.677028370000000,  0.290484640000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.241649390000000,  0.177028370000000,  0.709515360000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.741649390000000,  0.322971630000000,  0.790484640000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.672814010000000,  0.010072830000000,  0.980933250000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.172814010000000,  0.489927170000000,  0.519066750000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.827185990000000,  0.989927170000000,  0.480933250000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.327185990000000,  0.510072830000000,  0.019066750000000 ]    mass: 15.999400    reduced_to: 64  - symbol: Ba # 65    coordinates: [  0.328377470000000,  0.750000000000000,  0.465994190000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.828377470000000,  0.750000000000000,  0.034005810000000 ]    mass: 137.327000    reduced_to: 66  - symbol: Ba # 67    coordinates: [  0.171622530000000,  0.250000000000000,  0.965994190000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.671622530000000,  0.250000000000000,  0.534005810000000 ]    mass: 137.327000    reduced_to: 68  - symbol: Ba # 69    coordinates: [  0.675803040000000,  0.875466680000000,  0.659423660000000 ]    mass: 137.327000    reduced_to: 69  - 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