# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc1d97b9-c2ce-48c4-9e0b-d193a69a45f0/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 Ba2YI7 / P2_1/c (14) / materials id 776442](https://mdr.nims.go.jp/datasets/a8ad558c-8c33-4979-8174-43953c6efd30)

## 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:  - [     7.707924340000000,     0.000000000000000,    -0.002940750000000 ] # a  - [     0.000000000000000,    17.410296840000001,     0.000000000000000 ] # b  - [    -0.123220710000000,     0.000000000000000,    11.838732009999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.765777670000000,  0.778944850000000,  0.544565570000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.768661770000000,  0.441544460000000,  0.677560550000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.231338230000000,  0.941544460000000,  0.822439450000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.234222330000000,  0.278944850000000,  0.955434430000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.765777670000000,  0.721055150000000,  0.044565570000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.768661770000000,  0.058455540000000,  0.177560550000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.231338230000000,  0.558455540000000,  0.322439450000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.234222330000000,  0.221055150000000,  0.455434430000000 ]    mass: 137.327000  - symbol: Y  # 9    coordinates: [  0.720433420000000,  0.129128870000000,  0.721977420000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.279566580000000,  0.629128870000000,  0.778022580000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.720433420000000,  0.370871130000000,  0.221977420000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.279566580000000,  0.870871130000000,  0.278022580000000 ]    mass: 88.905850  - symbol: I  # 13    coordinates: [  0.197822380000000,  0.859488730000000,  0.528621690000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.504342870000000,  0.603040940000000,  0.566471340000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.009621340000000,  0.605700030000000,  0.578544140000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.372471110000000,  0.069030920000000,  0.619036450000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.995482490000000,  0.260709840000000,  0.702036670000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.499718930000000,  0.276986510000000,  0.709855720000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.802515920000000,  0.958552480000000,  0.712499170000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.197484080000000,  0.458552480000000,  0.787500830000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.500281070000000,  0.776986510000000,  0.790144280000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.004517510000000,  0.760709840000000,  0.797963330000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.627528890000000,  0.569030920000000,  0.880963550000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.990378660000000,  0.105700030000000,  0.921455860000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.495657130000000,  0.103040940000000,  0.933528660000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.802177620000000,  0.359488730000000,  0.971378310000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.197822380000000,  0.640511270000000,  0.028621690000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.504342870000000,  0.896959060000000,  0.066471340000000 ]    mass: 126.904470  - symbol: I  # 29    coordinates: [  0.009621340000000,  0.894299970000000,  0.078544140000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.372471110000000,  0.430969080000000,  0.119036450000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.995482490000000,  0.239290160000000,  0.202036670000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.499718930000000,  0.223013490000000,  0.209855720000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.802515920000000,  0.541447520000000,  0.212499170000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.197484080000000,  0.041447520000000,  0.287500830000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.500281070000000,  0.723013490000000,  0.290144280000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.004517510000000,  0.739290160000000,  0.297963330000000 ]    mass: 126.904470  - symbol: I  # 37    coordinates: [  0.627528890000000,  0.930969080000000,  0.380963550000000 ]    mass: 126.904470  - symbol: I  # 38    coordinates: [  0.990378660000000,  0.394299970000000,  0.421455860000000 ]    mass: 126.904470  - symbol: I  # 39    coordinates: [  0.495657130000000,  0.396959060000000,  0.433528660000000 ]    mass: 126.904470  - symbol: I  # 40    coordinates: [  0.802177620000000,  0.140511270000000,  0.471378310000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.129737128557401,     0.000000000000000,     0.001350338962036 ] # a*  - [     0.000000000000000,     0.057437274573200,     0.000000000000000 ] # b*  - [     0.000032226801019,     0.000000000000000,     0.084468840933692 ] # c*unit_cell:  lattice:  - [     7.707924340000000,     0.000000000000000,    -0.002940750000000 ] # a  - [     0.000000000000000,    17.410296840000001,     0.000000000000000 ] # b  - [    -0.123220710000000,     0.000000000000000,    11.838732009999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.765777670000000,  0.778944850000000,  0.544565570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.768661770000000,  0.441544460000000,  0.677560550000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.231338230000000,  0.941544460000000,  0.822439450000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.234222330000000,  0.278944850000000,  0.955434430000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.765777670000000,  0.721055150000000,  0.044565570000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.768661770000000,  0.058455540000000,  0.177560550000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.231338230000000,  0.558455540000000,  0.322439450000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.234222330000000,  0.221055150000000,  0.455434430000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.720433420000000,  0.129128870000000,  0.721977420000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.279566580000000,  0.629128870000000,  0.778022580000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.720433420000000,  0.370871130000000,  0.221977420000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.279566580000000,  0.870871130000000,  0.278022580000000 ]    mass: 88.905850    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.197822380000000,  0.859488730000000,  0.528621690000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.504342870000000,  0.603040940000000,  0.566471340000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.009621340000000,  0.605700030000000,  0.578544140000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.372471110000000,  0.069030920000000,  0.619036450000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.995482490000000,  0.260709840000000,  0.702036670000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.499718930000000,  0.276986510000000,  0.709855720000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.802515920000000,  0.958552480000000,  0.712499170000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.197484080000000,  0.458552480000000,  0.787500830000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.500281070000000,  0.776986510000000,  0.790144280000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.004517510000000,  0.760709840000000,  0.797963330000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.627528890000000,  0.569030920000000,  0.880963550000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.990378660000000,  0.105700030000000,  0.921455860000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.495657130000000,  0.103040940000000,  0.933528660000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.802177620000000,  0.359488730000000,  0.971378310000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.197822380000000,  0.640511270000000,  0.028621690000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.504342870000000,  0.896959060000000,  0.066471340000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.009621340000000,  0.894299970000000,  0.078544140000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.372471110000000,  0.430969080000000,  0.119036450000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.995482490000000,  0.239290160000000,  0.202036670000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.499718930000000,  0.223013490000000,  0.209855720000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.802515920000000,  0.541447520000000,  0.212499170000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.197484080000000,  0.041447520000000,  0.287500830000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.500281070000000,  0.723013490000000,  0.290144280000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.004517510000000,  0.739290160000000,  0.297963330000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.627528890000000,  0.930969080000000,  0.380963550000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.990378660000000,  0.394299970000000,  0.421455860000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.495657130000000,  0.396959060000000,  0.433528660000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.802177620000000,  0.140511270000000,  0.471378310000000 ]    mass: 126.904470    reduced_to: 40supercell:  lattice:  - [    15.415848680000000,     0.000000000000000,    -0.005881500000000 ] # a  - [     0.000000000000000,    17.410296840000001,     0.000000000000000 ] # b  - [    -0.123220710000000,     0.000000000000000,    11.838732009999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.382888835000000,  0.778944850000000,  0.544565570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.882888835000000,  0.778944850000000,  0.544565570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.384330885000000,  0.441544460000000,  0.677560550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.884330885000000,  0.441544460000000,  0.677560550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.115669115000000,  0.941544460000000,  0.822439450000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.615669115000000,  0.941544460000000,  0.822439450000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.117111165000000,  0.278944850000000,  0.955434430000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.617111165000000,  0.278944850000000,  0.955434430000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.382888835000000,  0.721055150000000,  0.044565570000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.882888835000000,  0.721055150000000,  0.044565570000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.384330885000000,  0.058455540000000,  0.177560550000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.884330885000000,  0.058455540000000,  0.177560550000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.115669115000000,  0.558455540000000,  0.322439450000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.615669115000000,  0.558455540000000,  0.322439450000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.117111165000000,  0.221055150000000,  0.455434430000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.617111165000000,  0.221055150000000,  0.455434430000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Y  # 17    coordinates: [  0.360216710000000,  0.129128870000000,  0.721977420000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.860216710000000,  0.129128870000000,  0.721977420000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.139783290000000,  0.629128870000000,  0.778022580000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.639783290000000,  0.629128870000000,  0.778022580000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.360216710000000,  0.370871130000000,  0.221977420000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.860216710000000,  0.370871130000000,  0.221977420000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 23    coordinates: [  0.139783290000000,  0.870871130000000,  0.278022580000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.639783290000000,  0.870871130000000,  0.278022580000000 ]    mass: 88.905850    reduced_to: 23  - symbol: I  # 25    coordinates: [  0.098911190000000,  0.859488730000000,  0.528621690000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.598911190000000,  0.859488730000000,  0.528621690000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.252171435000000,  0.603040940000000,  0.566471340000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.752171435000000,  0.603040940000000,  0.566471340000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 29    coordinates: [  0.004810670000000,  0.605700030000000,  0.578544140000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.504810670000000,  0.605700030000000,  0.578544140000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.186235555000000,  0.069030920000000,  0.619036450000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.686235555000000,  0.069030920000000,  0.619036450000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 33    coordinates: [  0.497741245000000,  0.260709840000000,  0.702036670000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.997741245000000,  0.260709840000000,  0.702036670000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.249859465000000,  0.276986510000000,  0.709855720000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.749859465000000,  0.276986510000000,  0.709855720000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 37    coordinates: [  0.401257960000000,  0.958552480000000,  0.712499170000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.901257960000000,  0.958552480000000,  0.712499170000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.098742040000000,  0.458552480000000,  0.787500830000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.598742040000000,  0.458552480000000,  0.787500830000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 41    coordinates: [  0.250140535000000,  0.776986510000000,  0.790144280000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.750140535000000,  0.776986510000000,  0.790144280000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.002258755000000,  0.760709840000000,  0.797963330000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.502258755000000,  0.760709840000000,  0.797963330000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 45    coordinates: [  0.313764445000000,  0.569030920000000,  0.880963550000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.813764445000000,  0.569030920000000,  0.880963550000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.495189330000000,  0.105700030000000,  0.921455860000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.995189330000000,  0.105700030000000,  0.921455860000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 49    coordinates: [  0.247828565000000,  0.103040940000000,  0.933528660000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.747828565000000,  0.103040940000000,  0.933528660000000 ]    mass: 126.904470    reduced_to: 49  - 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