# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80a29d61-ab58-44fe-ae6a-615a4950755e/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 NaBO2 / R-3c (167) / materials id 3889](https://mdr.nims.go.jp/datasets/64790704-c444-410b-9ec4-83384526a38e)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.956249906666672,     3.438842486666663,     2.122790979999998 ] # a  - [    -5.956249903333327,     3.438842486666663,     2.122790979999998 ] # b  - [    -0.000000003333327,    -6.877684973333336,     2.122790979999998 ] # c  points:  - symbol: B  # 1    coordinates: [  0.628819190000000,  0.750000000000000,  0.871180800000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.371180810000000,  0.250000000000001,  0.128819190000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.128819190000000,  0.371180800000002,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.250000000000000,  0.128819200000003,  0.371180810000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.871180810000000,  0.628819190000002,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.750000000000000,  0.871180810000001,  0.628819200000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.750000000000000,  0.633397820000001,  0.866602190000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.633397810000000,  0.866602180000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.133397810000000,  0.250000000000002,  0.366602180000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.866602180000000,  0.750000000000002,  0.633397820000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.366602190000003,  0.133397820000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.366602180000000,  0.133397820000001,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.981664400000001,  0.518335610000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.981664390000000,  0.518335610000002,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.518335600000000,  0.750000000000000,  0.981664390000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.250000000000000,  0.018335610000003,  0.481664400000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.018335600000000,  0.481664390000002,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.481664390000000,  0.250000000000001,  0.018335610000000 ]    mass: 15.999400  - symbol: Na # 19    coordinates: [  0.687650830000000,  0.250000000000001,  0.812349170000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.812349170000000,  0.687650820000002,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.812349180000003,  0.687650830000000 ]    mass: 22.989769  - symbol: Na # 22    coordinates: [  0.312349170000000,  0.750000000000000,  0.187650820000000 ]    mass: 22.989769  - symbol: Na # 23    coordinates: [  0.187650830000000,  0.312349170000002,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.187650830000001,  0.312349180000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [     0.083945436805845,     0.048465920487190,     0.157025979700240 ] # a*  - [    -0.083945436805845,     0.048465920568560,     0.157025979700241 ] # b*  - [    -0.000000000000000,    -0.096931841055750,     0.157025979700240 ] # c*unit_cell:  lattice:  - [    11.912499810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.956249900000000,    10.316527460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.368372940000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.545485860000000,  0.212152530000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.121180810000000,  0.121180810000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.545485860000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.545485860000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.121180810000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.787847470000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.212152530000000,  0.545485860000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.787847470000000,  0.454514140000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.212152530000000,  0.666666670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.000000000000000,  0.878819190000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.787847470000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.000000000000000,  0.121180810000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.878819190000000,  0.878819190000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.454514140000000,  0.787847470000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.878819190000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.666666670000000,  0.212152530000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.454514140000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.666666670000000,  0.454514140000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.550064480000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.550064480000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.550064480000000,  0.216731150000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.116602180000000,  0.116602180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.783268850000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.116602180000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.333333330000000,  0.898331060000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.231664390000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.435002270000000,  0.101668940000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.435002270000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.435002270000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.231664390000000,  0.231664390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.883397820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.216731150000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.216731150000000,  0.550064480000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.783268850000000,  0.449935520000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.116602180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.783268850000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.231664390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.898331060000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.101668940000000,  0.435002270000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.768335610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.101668940000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.898331060000000,  0.564997730000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.666666670000000,  0.216731150000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.883397820000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.883397820000000,  0.883397820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.449935520000000,  0.783268850000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.666666670000000,  0.449935520000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.449935520000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.564997730000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.564997730000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.768335610000000,  0.768335610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.101668940000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.768335610000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.564997730000000,  0.898331060000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Na # 55    coordinates: [  0.437650830000000,  0.437650830000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.229015840000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.333333330000000,  0.229015840000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.229015840000000,  0.895682510000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.437650830000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.333333330000000,  0.104317490000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.104317490000000,  0.770984160000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.895682510000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 63    coordinates: [  0.000000000000000,  0.562349170000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 64    coordinates: [  0.895682510000000,  0.229015840000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 65    coordinates: [  0.104317490000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 66    coordinates: [  0.000000000000000,  0.437650830000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 67    coordinates: [  0.770984160000000,  0.104317490000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 68    coordinates: [  0.562349170000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 69    coordinates: [  0.666666670000000,  0.895682510000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 70    coordinates: [  0.562349170000000,  0.562349170000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 71    coordinates: [  0.770984160000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 72    coordinates: [  0.666666670000000,  0.770984160000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 60supercell:  lattice:  - [    11.912499810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.956249900000000,    10.316527460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.736745880000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.545485860000000,  0.212152530000000,  0.041666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.545485860000000,  0.212152530000000,  0.541666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.121180810000000,  0.121180810000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.121180810000000,  0.121180810000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.545485860000000,  0.333333330000000,  0.291666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.545485860000000,  0.333333330000000,  0.791666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.333333330000000,  0.545485860000000,  0.458333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.333333330000000,  0.545485860000000,  0.958333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.121180810000000,  0.000000000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.121180810000000,  0.000000000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.333333330000000,  0.787847470000000,  0.208333335000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.333333330000000,  0.787847470000000,  0.708333335000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.212152530000000,  0.545485860000000,  0.208333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.212152530000000,  0.545485860000000,  0.708333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.787847470000000,  0.454514140000000,  0.291666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.787847470000000,  0.454514140000000,  0.791666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 17    coordinates: [  0.212152530000000,  0.666666670000000,  0.458333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.212152530000000,  0.666666670000000,  0.958333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.878819190000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.000000000000000,  0.878819190000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 21    coordinates: [  0.787847470000000,  0.333333330000000,  0.041666665000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.787847470000000,  0.333333330000000,  0.541666665000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.121180810000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.000000000000000,  0.121180810000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 25    coordinates: [  0.878819190000000,  0.878819190000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.878819190000000,  0.878819190000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 27    coordinates: [  0.454514140000000,  0.787847470000000,  0.458333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.454514140000000,  0.787847470000000,  0.958333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 29    coordinates: [  0.878819190000000,  0.000000000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.878819190000000,  0.000000000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 5  - 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