# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49c3e383-34ff-48cb-823c-63e80f304766/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 Ba3Ho4O9 / R3 (146) / materials id 14323](https://mdr.nims.go.jp/datasets/2e8c5361-1ea9-4fcf-9f66-12447705616f)

## 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: "R3"  number: 146  Hall_symbol: "R 3"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,   1 ]primitive_cell:  lattice:  - [     3.020778460000002,     1.744047419999998,     8.394341849999991 ] # a  - [    -3.020778599999997,     1.744047179999998,     8.394341849999991 ] # b  - [     0.000000140000003,    -3.488094600000001,     8.394341849999991 ] # c  points:  - symbol: O  # 1    coordinates: [  0.542281540000000,  0.958957140000001,  0.420149340000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.420149340000000,  0.542281550000001,  0.958957130000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.958957130000000,  0.420149350000001,  0.542281540000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.407663990000000,  0.873601500000001,  0.303295850000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.303295850000000,  0.407663980000001,  0.873601510000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.873601510000000,  0.303295840000000,  0.407663990000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.977074030000000,  0.858729110000000,  0.419869820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.858729100000000,  0.419869830000000,  0.977074030000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.419869820000000,  0.977074040000000,  0.858729100000000 ]    mass: 15.999400  - symbol: Ba # 10    coordinates: [  0.001265040000000,  0.001265040000000,  0.001265040000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.836223170000000,  0.836223160000000,  0.836223170000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.423219140000000,  0.423219150000000,  0.423219140000000 ]    mass: 137.327000  - symbol: Ho # 13    coordinates: [  0.575454840000000,  0.575454850000001,  0.575454840000000 ]    mass: 164.930320  - symbol: Ho # 14    coordinates: [  0.136445370000000,  0.136445370000000,  0.136445370000000 ]    mass: 164.930320  - symbol: Ho # 15    coordinates: [  0.261711310000000,  0.261711310000001,  0.261711310000000 ]    mass: 164.930320  - symbol: Ho # 16    coordinates: [  0.700158810000000,  0.700158800000000,  0.700158810000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.165520240417102,     0.095563164057009,     0.039709287433098 ] # a*  - [    -0.165520248009568,     0.095563150770194,     0.039709287433098 ] # b*  - [     0.000000007592466,    -0.191126314827203,     0.039709287433098 ] # c*unit_cell:  lattice:  - [     6.041557060000000,     0.000000240000000,     0.000000000000000 ] # a  - [    -3.020778740000000,     5.232141780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.183025550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.235152200000000,  0.886980000000000,  0.307129340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.113020000000000,  0.348172210000000,  0.307129340000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.651827790000000,  0.764847800000000,  0.307129340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.212810210000000,  0.891557930000000,  0.194853780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.108442070000000,  0.321252270000000,  0.194853780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.678747730000000,  0.787189790000000,  0.194853780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.891849710000000,  0.665354500000000,  0.085224320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.773504780000000,  0.108150290000000,  0.085224320000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.334645500000000,  0.226495220000000,  0.085224320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.901818860000000,  0.220313330000000,  0.640462670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.779686670000000,  0.681505540000000,  0.640462670000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.318494460000000,  0.098181140000000,  0.640462670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.879476880000000,  0.224891260000000,  0.528187120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.775108740000000,  0.654585600000000,  0.528187120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.345414400000000,  0.120523120000000,  0.528187120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.558516380000000,  0.998687830000000,  0.418557650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.440171440000000,  0.441483620000000,  0.418557650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.001312170000000,  0.559828560000000,  0.418557650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.568485530000000,  0.553646670000000,  0.973796010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.446353330000000,  0.014838870000000,  0.973796010000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.985161130000000,  0.431514470000000,  0.973796010000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.546143540000000,  0.558224600000000,  0.861520450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.441775400000000,  0.987918940000000,  0.861520450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.012081060000000,  0.453856460000000,  0.861520450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.225183050000000,  0.332021170000000,  0.751890980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.106838110000000,  0.774816950000000,  0.751890980000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.667978830000000,  0.893161890000000,  0.751890980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.001265040000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.169556500000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.089885810000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.334598370000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.502889830000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.423219140000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.667931700000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.836223170000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.756552480000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ho # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.242121510000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.136445370000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.261711310000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.033492140000000 ]    mass: 164.930320    reduced_to: 40  - symbol: Ho # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.575454850000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.469778700000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.595044640000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.366825470000000 ]    mass: 164.930320    reduced_to: 40  - symbol: Ho # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.908788180000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.803112030000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.928377980000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.700158810000000 ]    mass: 164.930320    reduced_to: 40supercell:  lattice:  - [     6.041557060000000,     0.000000240000000,     0.000000000000000 ] # a  - [    -3.020778740000000,     5.232141780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.183025550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.235152200000000,  0.886980000000000,  0.307129340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.113020000000000,  0.348172210000000,  0.307129340000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.651827790000000,  0.764847800000000,  0.307129340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.212810210000000,  0.891557930000000,  0.194853780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.108442070000000,  0.321252270000000,  0.194853780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.678747730000000,  0.787189790000000,  0.194853780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.891849710000000,  0.665354500000000,  0.085224320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.773504780000000,  0.108150290000000,  0.085224320000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.334645500000000,  0.226495220000000,  0.085224320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.901818860000000,  0.220313330000000,  0.640462670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.779686670000000,  0.681505540000000,  0.640462670000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.318494460000000,  0.098181140000000,  0.640462670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.879476880000000,  0.224891260000000,  0.528187120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.775108740000000,  0.654585600000000,  0.528187120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.345414400000000,  0.120523120000000,  0.528187120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.558516380000000,  0.998687830000000,  0.418557650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.440171440000000,  0.441483620000000,  0.418557650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.001312170000000,  0.559828560000000,  0.418557650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.568485530000000,  0.553646670000000,  0.973796010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.446353330000000,  0.014838870000000,  0.973796010000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.985161130000000,  0.431514470000000,  0.973796010000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.546143540000000,  0.558224600000000,  0.861520450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.441775400000000,  0.987918940000000,  0.861520450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.012081060000000,  0.453856460000000,  0.861520450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.225183050000000,  0.332021170000000,  0.751890980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.106838110000000,  0.774816950000000,  0.751890980000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.667978830000000,  0.893161890000000,  0.751890980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.001265040000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.169556500000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.089885810000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.334598370000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.502889830000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.423219140000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.667931700000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.836223170000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.756552480000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ho # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.242121510000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.136445370000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.261711310000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.033492140000000 ]    mass: 164.930320    reduced_to: 40  - symbol: Ho # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.575454850000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.469778700000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.595044640000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.366825470000000 ]    mass: 164.930320    reduced_to: 40  - symbol: Ho # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.908788180000000 ]    mass: 164.930320    reduced_to: 37  - symbol: Ho # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.803112030000000 ]    mass: 164.930320    reduced_to: 38  - symbol: Ho # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.928377980000000 ]    mass: 164.930320    reduced_to: 39  - symbol: Ho # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.700158810000000 ]    mass: 164.930320    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000003972486,  0.0000000000000000 ]  forces:  - [  -0.0970291100000000,  0.0369617400000000, -0.0410931300000000 ]  - [   0.0037378300000000, -0.0168119500000000, -0.0064303300000000 ]  - [   0.0312691700000000,  0.0009833800000000, -0.0066943700000000 ]  - [  -0.0058184800000000,  0.0003360700000000,  0.0018014300000000 ]  - [  -0.0031983100000000, -0.0109359900000000,  0.0023565800000000 ]  - [   0.0061156300000000,  0.0049851500000000,  0.0029538900000000 ]  - [   0.0008385600000000, -0.0004752600000000,  0.0003713300000000 ]  - [  -0.0009017000000000, -0.0006034500000000,  0.0004256000000000 ]  - [  -0.0001220900000000,  0.0010019300000000,  0.0005907900000000 ]  - [   0.0001096900000000,  0.0009467600000000,  0.0005052700000000 ]  - [  -0.0008869500000000, -0.0003813000000000,  0.0005039200000000 ]  - [   0.0007685700000000, -0.0005706700000000,  0.0005145100000000 ]  - [   0.0010613600000000,  0.0001345600000000,  0.0012452300000000 ]  - [  -0.0005176800000000,  0.0006599200000000,  0.0011631900000000 ]  - [  -0.0002031700000000, -0.0007567100000000,  0.0011996800000000 ]  - [   0.0025655000000000,  0.0007379000000000,  0.0029221100000000 ]  - [   0.0048050000000000, -0.0056159800000000,  0.0042618700000000 ]  - [  -0.0015695800000000,  0.0023766200000000, -0.0003834200000000 ]  - [   0.0001084300000000,  0.0009524200000000,  0.0005105700000000 ]  - [  -0.0008879200000000, -0.0003862800000000,  0.0005137500000000 ]  - [   0.0007669000000000, -0.0005745800000000,  0.0005173600000000 ]  - [   0.0005884000000000,  0.0003332700000000,  0.0011932000000000 ]  - 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