# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c0700c5-0537-4580-932d-9d7f31b0281f/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 626973](https://mdr.nims.go.jp/datasets/ad0feb06-590a-4738-b8a6-1df875d21df2)

## 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:  - [     6.703041760000000,     0.000000000000000,    -0.063500560000000 ] # a  - [     0.000000000000000,     7.761529110000000,     0.000000000000000 ] # b  - [    -5.824950710000000,     0.000000000000000,     9.295880450000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.641282790000000,  0.147739970000000,  0.894730650000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.641282790000000,  0.352260030000000,  0.394730650000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.358717210000000,  0.852260030000000,  0.105269350000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.358717210000000,  0.647739970000000,  0.605269350000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.035744030000000,  0.050116490000000,  0.316703330000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.035744030000000,  0.449883510000000,  0.816703330000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.964255970000000,  0.949883510000000,  0.683296670000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.964255970000000,  0.550116490000000,  0.183296670000000 ]    mass: 137.327000  - symbol: H  # 9    coordinates: [  0.432783100000000,  0.048445770000000,  0.619181740000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.432783100000000,  0.451554230000000,  0.119181740000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.567216900000000,  0.951554230000000,  0.380818260000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.567216900000000,  0.548445770000000,  0.880818260000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.804756140000000,  0.850787010000000,  0.017177960000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.804756140000000,  0.649212990000000,  0.517177960000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.195243860000000,  0.149212990000000,  0.982822040000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.195243860000000,  0.350787010000000,  0.482822040000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.816585330000000,  0.718031130000000,  0.882426510000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.816585330000000,  0.781968870000000,  0.382426510000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.183414670000000,  0.281968870000000,  0.117573490000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.183414670000000,  0.218031130000000,  0.617573490000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.471143930000000,  0.736697310000000,  0.413540120000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.471143930000000,  0.763302690000000,  0.913540120000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.528856070000000,  0.263302690000000,  0.586459880000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.528856070000000,  0.236697310000000,  0.086459880000000 ]    mass: 1.007940  - symbol: O  # 25    coordinates: [  0.295340370000000,  0.999406810000000,  0.619082020000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.295340370000000,  0.500593190000000,  0.119082020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.704659630000000,  0.000593190000000,  0.380917980000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.704659630000000,  0.499406810000000,  0.880917980000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.733549510000000,  0.861213560000000,  0.078088380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.733549510000000,  0.638786440000000,  0.578088380000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.266450490000000,  0.138786440000000,  0.921911620000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.266450490000000,  0.361213560000000,  0.421911620000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.885640840000000,  0.835515290000000,  0.895713290000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.885640840000000,  0.664484710000000,  0.395713290000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.114359160000000,  0.164484710000000,  0.104286710000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.114359160000000,  0.335515290000000,  0.604286710000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.323222870000000,  0.799859850000000,  0.343896510000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.323222870000000,  0.700140150000000,  0.843896510000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.676777130000000,  0.200140150000000,  0.656103490000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.676777130000000,  0.299859850000000,  0.156103490000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.150076885799724,     0.000000000000000,     0.094040630922022 ] # a*  - [     0.000000000000000,     0.128840591309719,     0.000000000000000 ] # b*  - [     0.001025181675108,     0.000000000000000,     0.108216928793044 ] # c*unit_cell:  lattice:  - [     6.703041760000000,     0.000000000000000,    -0.063500560000000 ] # a  - [     0.000000000000000,     7.761529110000000,     0.000000000000000 ] # b  - [    -5.824950710000000,     0.000000000000000,     9.295880450000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.641282790000000,  0.147739970000000,  0.894730650000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.641282790000000,  0.352260030000000,  0.394730650000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.358717210000000,  0.852260030000000,  0.105269350000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.358717210000000,  0.647739970000000,  0.605269350000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.035744030000000,  0.050116490000000,  0.316703330000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.035744030000000,  0.449883510000000,  0.816703330000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.964255970000000,  0.949883510000000,  0.683296670000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.964255970000000,  0.550116490000000,  0.183296670000000 ]    mass: 137.327000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.432783100000000,  0.048445770000000,  0.619181740000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.432783100000000,  0.451554230000000,  0.119181740000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.567216900000000,  0.951554230000000,  0.380818260000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.567216900000000,  0.548445770000000,  0.880818260000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.804756140000000,  0.850787010000000,  0.017177960000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.804756140000000,  0.649212990000000,  0.517177960000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.195243860000000,  0.149212990000000,  0.982822040000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.195243860000000,  0.350787010000000,  0.482822040000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.816585330000000,  0.718031130000000,  0.882426510000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.816585330000000,  0.781968870000000,  0.382426510000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.183414670000000,  0.281968870000000,  0.117573490000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.183414670000000,  0.218031130000000,  0.617573490000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.471143930000000,  0.736697310000000,  0.413540120000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.471143930000000,  0.763302690000000,  0.913540120000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.528856070000000,  0.263302690000000,  0.586459880000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.528856070000000,  0.236697310000000,  0.086459880000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.295340370000000,  0.999406810000000,  0.619082020000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.295340370000000,  0.500593190000000,  0.119082020000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.704659630000000,  0.000593190000000,  0.380917980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.704659630000000,  0.499406810000000,  0.880917980000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.733549510000000,  0.861213560000000,  0.078088380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.733549510000000,  0.638786440000000,  0.578088380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.266450490000000,  0.138786440000000,  0.921911620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.266450490000000,  0.361213560000000,  0.421911620000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.885640840000000,  0.835515290000000,  0.895713290000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885640840000000,  0.664484710000000,  0.395713290000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.114359160000000,  0.164484710000000,  0.104286710000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.114359160000000,  0.335515290000000,  0.604286710000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.323222870000000,  0.799859850000000,  0.343896510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.323222870000000,  0.700140150000000,  0.843896510000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.676777130000000,  0.200140150000000,  0.656103490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.676777130000000,  0.299859850000000,  0.156103490000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    13.406083519999999,     0.000000000000000,    -0.127001120000000 ] # a  - [     0.000000000000000,     7.761529110000000,     0.000000000000000 ] # b  - [    -5.824950710000000,     0.000000000000000,     9.295880450000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.320641395000000,  0.147739970000000,  0.894730650000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.820641395000000,  0.147739970000000,  0.894730650000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.320641395000000,  0.352260030000000,  0.394730650000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.820641395000000,  0.352260030000000,  0.394730650000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.179358605000000,  0.852260030000000,  0.105269350000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.679358605000000,  0.852260030000000,  0.105269350000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.179358605000000,  0.647739970000000,  0.605269350000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.679358605000000,  0.647739970000000,  0.605269350000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.017872015000000,  0.050116490000000,  0.316703330000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.517872015000000,  0.050116490000000,  0.316703330000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.017872015000000,  0.449883510000000,  0.816703330000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.517872015000000,  0.449883510000000,  0.816703330000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.482127985000000,  0.949883510000000,  0.683296670000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.982127985000000,  0.949883510000000,  0.683296670000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.482127985000000,  0.550116490000000,  0.183296670000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.982127985000000,  0.550116490000000,  0.183296670000000 ]    mass: 137.327000    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.216391550000000,  0.048445770000000,  0.619181740000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.716391550000000,  0.048445770000000,  0.619181740000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.216391550000000,  0.451554230000000,  0.119181740000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.716391550000000,  0.451554230000000,  0.119181740000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.283608450000000,  0.951554230000000,  0.380818260000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.783608450000000,  0.951554230000000,  0.380818260000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.283608450000000,  0.548445770000000,  0.880818260000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.783608450000000,  0.548445770000000,  0.880818260000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.402378070000000,  0.850787010000000,  0.017177960000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.902378070000000,  0.850787010000000,  0.017177960000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.402378070000000,  0.649212990000000,  0.517177960000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.902378070000000,  0.649212990000000,  0.517177960000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.097621930000000,  0.149212990000000,  0.982822040000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.597621930000000,  0.149212990000000,  0.982822040000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.097621930000000,  0.350787010000000,  0.482822040000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.597621930000000,  0.350787010000000,  0.482822040000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.408292665000000,  0.718031130000000,  0.882426510000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.908292665000000,  0.718031130000000,  0.882426510000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.408292665000000,  0.781968870000000,  0.382426510000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.908292665000000,  0.781968870000000,  0.382426510000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.091707335000000,  0.281968870000000,  0.117573490000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.591707335000000,  0.281968870000000,  0.117573490000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.091707335000000,  0.218031130000000,  0.617573490000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.591707335000000,  0.218031130000000,  0.617573490000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.235571965000000,  0.736697310000000,  0.413540120000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.735571965000000,  0.736697310000000,  0.413540120000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.235571965000000,  0.763302690000000,  0.913540120000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.735571965000000,  0.763302690000000,  0.913540120000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.264428035000000,  0.263302690000000,  0.586459880000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.764428035000000,  0.263302690000000,  0.586459880000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.264428035000000,  0.236697310000000,  0.086459880000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.764428035000000,  0.236697310000000,  0.086459880000000 ]    mass: 1.007940    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.147670185000000,  0.999406810000000,  0.619082020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.647670185000000,  0.999406810000000,  0.619082020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.147670185000000,  0.500593190000000,  0.119082020000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.647670185000000,  0.500593190000000,  0.119082020000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.352329815000000,  0.000593190000000,  0.380917980000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.852329815000000,  0.000593190000000,  0.380917980000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.352329815000000,  0.499406810000000,  0.880917980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.852329815000000,  0.499406810000000,  0.880917980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.366774755000000,  0.861213560000000,  0.078088380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.866774755000000,  0.861213560000000,  0.078088380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.366774755000000,  0.638786440000000,  0.578088380000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.866774755000000,  0.638786440000000,  0.578088380000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.133225245000000,  0.138786440000000,  0.921911620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.633225245000000,  0.138786440000000,  0.921911620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.133225245000000,  0.361213560000000,  0.421911620000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.633225245000000,  0.361213560000000,  0.421911620000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.442820420000000,  0.835515290000000,  0.895713290000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.942820420000000,  0.835515290000000,  0.895713290000000 ]    mass: 15.999400    reduced_to: 65  - 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