# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/432878da-f6b8-45aa-803b-8035a843a1ad/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 Ba2Mg(BO3)2 / R-3m (166) / materials id 9259](https://mdr.nims.go.jp/datasets/65507043-9c21-497c-9d3e-a76edf67d4f0)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.678408503333336,     1.546379866666665,     5.473181979999994 ] # a  - [    -2.678408496666664,     1.546379866666665,     5.473181979999994 ] # b  - [    -0.000000006666664,    -3.092759733333335,     5.473181979999994 ] # c  points:  - symbol: B  # 1    coordinates: [  0.589139950000000,  0.589139960000001,  0.589139950000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.410860050000000,  0.410860060000000,  0.410860050000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.710054920000000,  0.259833500000000,  0.259833490000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.259833490000000,  0.710054930000000,  0.259833490000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.259833490000000,  0.259833500000000,  0.710054920000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.740166500000000,  0.740166510000001,  0.289945070000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.740166500000000,  0.289945080000001,  0.740166500000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.289945070000000,  0.740166510000001,  0.740166500000000 ]    mass: 15.999400  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Ba # 10    coordinates: [  0.223391290000000,  0.223391290000001,  0.223391290000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.776608710000000,  0.776608700000000,  0.776608710000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.186678021668465,     0.107778605785698,     0.060903023972416 ] # a*  - [    -0.186678021668465,     0.107778606590494,     0.060903023972416 ] # b*  - [    -0.000000000000000,    -0.215557212376191,     0.060903023972416 ] # c*unit_cell:  lattice:  - [     5.356817000000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.678408490000000,     4.639139600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.419545939999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.255806620000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.077526720000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.589139950000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.410860050000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.922473280000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.744193380000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.633480950000000,  0.816740480000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.183259520000000,  0.816740480000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.183259520000000,  0.366519050000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.483407140000000,  0.966814290000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.483407140000000,  0.516592860000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.033185710000000,  0.516592860000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.300147620000000,  0.150073810000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.849926190000000,  0.150073810000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.849926190000000,  0.699852380000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.150073810000000,  0.300147620000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.150073810000000,  0.849926190000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.699852380000000,  0.849926190000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.966814290000000,  0.483407140000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.516592860000000,  0.483407140000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.516592860000000,  0.033185710000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.816740480000000,  0.633480950000000,  0.923426030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.816740480000000,  0.183259520000000,  0.923426030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.366519050000000,  0.183259520000000,  0.923426030000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.223391290000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.109942040000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.556724630000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.443275370000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.890057960000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.776608710000000 ]    mass: 137.327000    reduced_to: 29supercell:  lattice:  - [    10.713634000000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.356816980000000,     9.278279200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.419545939999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.255806620000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.255806620000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.255806620000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.255806620000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.077526720000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.077526720000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.077526720000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.077526720000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.589139950000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.589139950000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.589139950000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.589139950000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.410860050000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.410860050000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.410860050000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.410860050000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.922473280000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.922473280000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.922473280000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.922473280000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.744193380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.744193380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.744193380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.744193380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.316740475000000,  0.408370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.816740475000000,  0.408370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.316740475000000,  0.908370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.816740475000000,  0.908370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.091629760000000,  0.408370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.591629760000000,  0.408370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.091629760000000,  0.908370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.591629760000000,  0.908370240000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.091629760000000,  0.183259525000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.591629760000000,  0.183259525000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.091629760000000,  0.683259525000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.591629760000000,  0.683259525000000,  0.076573970000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.241703570000000,  0.483407145000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.741703570000000,  0.483407145000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.241703570000000,  0.983407145000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.741703570000000,  0.983407145000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.241703570000000,  0.258296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.741703570000000,  0.258296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.241703570000000,  0.758296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.741703570000000,  0.758296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.016592855000000,  0.258296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.516592855000000,  0.258296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.016592855000000,  0.758296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.516592855000000,  0.758296430000000,  0.256759360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.150073810000000,  0.075036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.650073810000000,  0.075036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.150073810000000,  0.575036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.650073810000000,  0.575036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 53    coordinates: [  0.424963095000000,  0.075036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.924963095000000,  0.075036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.424963095000000,  0.575036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.924963095000000,  0.575036905000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 57    coordinates: [  0.424963095000000,  0.349926190000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.924963095000000,  0.349926190000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.424963095000000,  0.849926190000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.924963095000000,  0.849926190000000,  0.409907300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.075036905000000,  0.150073810000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.575036905000000,  0.150073810000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.075036905000000,  0.650073810000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.575036905000000,  0.650073810000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.075036905000000,  0.424963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.575036905000000,  0.424963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.075036905000000,  0.924963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.575036905000000,  0.924963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.349926190000000,  0.424963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.849926190000000,  0.424963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.349926190000000,  0.924963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.849926190000000,  0.924963095000000,  0.590092700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.483407145000000,  0.241703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.983407145000000,  0.241703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.483407145000000,  0.741703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.983407145000000,  0.741703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.258296430000000,  0.241703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.758296430000000,  0.241703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.258296430000000,  0.741703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.758296430000000,  0.741703570000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.258296430000000,  0.016592855000000,  0.743240640000000 ]    mass: 15.999400    reduced_to: 33  - 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