# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/146c7634-3648-4ee1-92e7-b6b423b60e59/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 Ba(HO)2 / P2_1/c (14) / materials id 626725](https://mdr.nims.go.jp/datasets/c015dbb5-e6ea-4dfa-b97b-3038f934829c)

## 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:  - [     6.703191450000000,     0.000000000000000,    -0.046036500000000 ] # a  - [     0.000000000000000,     7.761551840000000,     0.000000000000000 ] # b  - [    -5.848953750000000,     0.000000000000000,     9.280957750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.641295460000000,  0.147731930000000,  0.894724400000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.641295460000000,  0.352268070000000,  0.394724400000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.358704540000000,  0.852268070000000,  0.105275600000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.358704540000000,  0.647731930000000,  0.605275600000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.035744140000000,  0.050096700000000,  0.316708120000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.035744140000000,  0.449903300000000,  0.816708120000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.964255860000000,  0.949903300000000,  0.683291880000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.964255860000000,  0.550096700000000,  0.183291880000000 ]    mass: 137.327000  - symbol: H  # 9    coordinates: [  0.432777630000000,  0.048451100000000,  0.619178950000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.432777630000000,  0.451548900000000,  0.119178950000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.567222370000000,  0.951548900000000,  0.380821050000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.567222370000000,  0.548451100000000,  0.880821050000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.804725640000000,  0.850795810000000,  0.017177640000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.804725640000000,  0.649204190000000,  0.517177640000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.195274360000000,  0.149204190000000,  0.982822360000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.195274360000000,  0.350795810000000,  0.482822360000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.816571620000000,  0.718065700000000,  0.882429780000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.816571620000000,  0.781934300000000,  0.382429780000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.183428380000000,  0.281934300000000,  0.117570220000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.183428380000000,  0.218065700000000,  0.617570220000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.471123280000000,  0.736695220000000,  0.413544340000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.471123280000000,  0.763304780000000,  0.913544340000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.528876720000000,  0.263304780000000,  0.586455660000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.528876720000000,  0.236695220000000,  0.086455660000000 ]    mass: 1.007940  - symbol: O  # 25    coordinates: [  0.295351090000000,  0.999405840000000,  0.619093950000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.295351090000000,  0.500594160000000,  0.119093950000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.704648910000000,  0.000594160000000,  0.380906050000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.704648910000000,  0.499405840000000,  0.880906050000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.733526650000000,  0.861195650000000,  0.078094040000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.733526650000000,  0.638804350000000,  0.578094040000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.266473350000000,  0.138804350000000,  0.921905960000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.266473350000000,  0.361195650000000,  0.421905960000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.885620450000000,  0.835550510000000,  0.895711830000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.885620450000000,  0.664449490000000,  0.395711830000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.114379550000000,  0.164449490000000,  0.104288170000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.114379550000000,  0.335550510000000,  0.604288170000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.323197650000000,  0.799839210000000,  0.343893190000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.323197650000000,  0.700160790000000,  0.843893190000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.676802350000000,  0.200160790000000,  0.656106810000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.676802350000000,  0.299839210000000,  0.156106810000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.149831167680601,     0.000000000000000,     0.094425122242619 ] # a*  - [     0.000000000000000,     0.128840213995144,     0.000000000000000 ] # b*  - [     0.000743210209197,     0.000000000000000,     0.108215879135978 ] # c*unit_cell:  lattice:  - [     6.703191450000000,     0.000000000000000,    -0.046036500000000 ] # a  - [     0.000000000000000,     7.761551840000000,     0.000000000000000 ] # b  - [    -5.848953750000000,     0.000000000000000,     9.280957750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.641295460000000,  0.147731930000000,  0.894724400000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.641295460000000,  0.352268070000000,  0.394724400000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.358704540000000,  0.852268070000000,  0.105275600000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.358704540000000,  0.647731930000000,  0.605275600000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.035744140000000,  0.050096700000000,  0.316708120000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.035744140000000,  0.449903300000000,  0.816708120000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.964255860000000,  0.949903300000000,  0.683291880000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.964255860000000,  0.550096700000000,  0.183291880000000 ]    mass: 137.327000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.432777630000000,  0.048451100000000,  0.619178950000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.432777630000000,  0.451548900000000,  0.119178950000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.567222370000000,  0.951548900000000,  0.380821050000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.567222370000000,  0.548451100000000,  0.880821050000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.804725640000000,  0.850795810000000,  0.017177640000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.804725640000000,  0.649204190000000,  0.517177640000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.195274360000000,  0.149204190000000,  0.982822360000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.195274360000000,  0.350795810000000,  0.482822360000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.816571620000000,  0.718065700000000,  0.882429780000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.816571620000000,  0.781934300000000,  0.382429780000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.183428380000000,  0.281934300000000,  0.117570220000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.183428380000000,  0.218065700000000,  0.617570220000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.471123280000000,  0.736695220000000,  0.413544340000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.471123280000000,  0.763304780000000,  0.913544340000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.528876720000000,  0.263304780000000,  0.586455660000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.528876720000000,  0.236695220000000,  0.086455660000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.295351090000000,  0.999405840000000,  0.619093950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.295351090000000,  0.500594160000000,  0.119093950000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.704648910000000,  0.000594160000000,  0.380906050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.704648910000000,  0.499405840000000,  0.880906050000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.733526650000000,  0.861195650000000,  0.078094040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.733526650000000,  0.638804350000000,  0.578094040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.266473350000000,  0.138804350000000,  0.921905960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.266473350000000,  0.361195650000000,  0.421905960000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.885620450000000,  0.835550510000000,  0.895711830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885620450000000,  0.664449490000000,  0.395711830000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.114379550000000,  0.164449490000000,  0.104288170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.114379550000000,  0.335550510000000,  0.604288170000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.323197650000000,  0.799839210000000,  0.343893190000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.323197650000000,  0.700160790000000,  0.843893190000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.676802350000000,  0.200160790000000,  0.656106810000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.676802350000000,  0.299839210000000,  0.156106810000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    13.406382900000001,     0.000000000000000,    -0.092073000000000 ] # a  - [     0.000000000000000,     7.761551840000000,     0.000000000000000 ] # b  - [    -5.848953750000000,     0.000000000000000,     9.280957750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.320647730000000,  0.147731930000000,  0.894724400000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.820647730000000,  0.147731930000000,  0.894724400000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.320647730000000,  0.352268070000000,  0.394724400000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.820647730000000,  0.352268070000000,  0.394724400000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.179352270000000,  0.852268070000000,  0.105275600000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.679352270000000,  0.852268070000000,  0.105275600000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.179352270000000,  0.647731930000000,  0.605275600000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.679352270000000,  0.647731930000000,  0.605275600000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.017872070000000,  0.050096700000000,  0.316708120000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.517872070000000,  0.050096700000000,  0.316708120000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.017872070000000,  0.449903300000000,  0.816708120000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.517872070000000,  0.449903300000000,  0.816708120000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.482127930000000,  0.949903300000000,  0.683291880000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.982127930000000,  0.949903300000000,  0.683291880000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.482127930000000,  0.550096700000000,  0.183291880000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.982127930000000,  0.550096700000000,  0.183291880000000 ]    mass: 137.327000    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.216388815000000,  0.048451100000000,  0.619178950000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.716388815000000,  0.048451100000000,  0.619178950000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.216388815000000,  0.451548900000000,  0.119178950000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.716388815000000,  0.451548900000000,  0.119178950000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.283611185000000,  0.951548900000000,  0.380821050000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.783611185000000,  0.951548900000000,  0.380821050000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.283611185000000,  0.548451100000000,  0.880821050000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.783611185000000,  0.548451100000000,  0.880821050000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.402362820000000,  0.850795810000000,  0.017177640000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.902362820000000,  0.850795810000000,  0.017177640000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.402362820000000,  0.649204190000000,  0.517177640000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.902362820000000,  0.649204190000000,  0.517177640000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.097637180000000,  0.149204190000000,  0.982822360000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.597637180000000,  0.149204190000000,  0.982822360000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.097637180000000,  0.350795810000000,  0.482822360000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.597637180000000,  0.350795810000000,  0.482822360000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.408285810000000,  0.718065700000000,  0.882429780000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.908285810000000,  0.718065700000000,  0.882429780000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.408285810000000,  0.781934300000000,  0.382429780000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.908285810000000,  0.781934300000000,  0.382429780000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.091714190000000,  0.281934300000000,  0.117570220000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.591714190000000,  0.281934300000000,  0.117570220000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.091714190000000,  0.218065700000000,  0.617570220000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.591714190000000,  0.218065700000000,  0.617570220000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.235561640000000,  0.736695220000000,  0.413544340000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.735561640000000,  0.736695220000000,  0.413544340000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.235561640000000,  0.763304780000000,  0.913544340000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.735561640000000,  0.763304780000000,  0.913544340000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.264438360000000,  0.263304780000000,  0.586455660000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.764438360000000,  0.263304780000000,  0.586455660000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.264438360000000,  0.236695220000000,  0.086455660000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.764438360000000,  0.236695220000000,  0.086455660000000 ]    mass: 1.007940    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.147675545000000,  0.999405840000000,  0.619093950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.647675545000000,  0.999405840000000,  0.619093950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.147675545000000,  0.500594160000000,  0.119093950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.647675545000000,  0.500594160000000,  0.119093950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.352324455000000,  0.000594160000000,  0.380906050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.852324455000000,  0.000594160000000,  0.380906050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.352324455000000,  0.499405840000000,  0.880906050000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.852324455000000,  0.499405840000000,  0.880906050000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.366763325000000,  0.861195650000000,  0.078094040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.866763325000000,  0.861195650000000,  0.078094040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.366763325000000,  0.638804350000000,  0.578094040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.866763325000000,  0.638804350000000,  0.578094040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.133236675000000,  0.138804350000000,  0.921905960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.633236675000000,  0.138804350000000,  0.921905960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.133236675000000,  0.361195650000000,  0.421905960000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.633236675000000,  0.361195650000000,  0.421905960000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.442810225000000,  0.835550510000000,  0.895711830000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.942810225000000,  0.835550510000000,  0.895711830000000 ]    mass: 15.999400    reduced_to: 65  - 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