# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8683102f-bce8-4b0f-b7fd-c2bb07a89311/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 AgBi2Se3Cl / P2_1/m (11) / materials id 569939](https://mdr.nims.go.jp/datasets/4ced4ec9-1874-45a9-a2f1-5202d928f5a7)

## 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/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.946424420000000,     0.000000000000000,    -0.022251780000000 ] # a  - [     0.000000000000000,     4.085176490000000,     0.000000000000000 ] # b  - [    -2.733706860000000,     0.000000000000000,    10.680210290000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.452370410000000,  0.250000000000000,  0.086319600000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.547629590000000,  0.750000000000000,  0.913680400000000 ]    mass: 107.868200  - symbol: Bi # 3    coordinates: [  0.692427170000000,  0.750000000000000,  0.433404800000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.307572830000000,  0.250000000000000,  0.566595200000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.971738220000000,  0.250000000000000,  0.160460510000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.028261780000000,  0.750000000000000,  0.839539490000000 ]    mass: 208.980400  - symbol: Se # 7    coordinates: [  0.701438810000000,  0.750000000000000,  0.164302020000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.548142860000000,  0.750000000000000,  0.655039350000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.194142330000000,  0.750000000000000,  0.088725260000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.805857670000000,  0.250000000000000,  0.911274740000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.298561190000000,  0.250000000000000,  0.835697980000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.451857140000000,  0.250000000000000,  0.344960650000000 ]    mass: 78.960000  - symbol: Cl # 13    coordinates: [  0.092500260000000,  0.750000000000000,  0.401694960000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.907499740000000,  0.250000000000000,  0.598305040000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.125933024335473,     0.000000000000000,     0.032233819670083 ] # a*  - [     0.000000000000000,     0.244787465718525,     0.000000000000000 ] # b*  - [     0.000262376289994,     0.000000000000000,     0.093698273038766 ] # c*unit_cell:  lattice:  - [     7.946424420000000,     0.000000000000000,    -0.022251780000000 ] # a  - [     0.000000000000000,     4.085176490000000,     0.000000000000000 ] # b  - [    -2.733706860000000,     0.000000000000000,    10.680210290000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.452370410000000,  0.250000000000000,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.547629590000000,  0.750000000000000,  0.913680400000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.692427170000000,  0.750000000000000,  0.433404800000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.307572830000000,  0.250000000000000,  0.566595200000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.971738220000000,  0.250000000000000,  0.160460510000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.028261780000000,  0.750000000000000,  0.839539490000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.701438810000000,  0.750000000000000,  0.164302020000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.548142860000000,  0.750000000000000,  0.655039350000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.194142330000000,  0.750000000000000,  0.088725260000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.805857670000000,  0.250000000000000,  0.911274740000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.298561190000000,  0.250000000000000,  0.835697980000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.451857140000000,  0.250000000000000,  0.344960650000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.092500260000000,  0.750000000000000,  0.401694960000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.907499740000000,  0.250000000000000,  0.598305040000000 ]    mass: 35.453000    reduced_to: 14supercell:  lattice:  - [    15.892848839999999,     0.000000000000000,    -0.044503560000000 ] # a  - [     0.000000000000000,    12.255529470000001,     0.000000000000000 ] # b  - [    -2.733706860000000,     0.000000000000000,    10.680210290000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.226185205000000,  0.083333333333333,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.726185205000000,  0.083333333333333,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.226185205000000,  0.416666666666667,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.726185205000000,  0.416666666666667,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.226185205000000,  0.750000000000000,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.726185205000000,  0.750000000000000,  0.086319600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.273814795000000,  0.250000000000000,  0.913680400000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.773814795000000,  0.250000000000000,  0.913680400000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 9    coordinates: [  0.273814795000000,  0.583333333333333,  0.913680400000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 10    coordinates: [  0.773814795000000,  0.583333333333333,  0.913680400000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 11    coordinates: [  0.273814795000000,  0.916666666666667,  0.913680400000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 12    coordinates: [  0.773814795000000,  0.916666666666667,  0.913680400000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Bi # 13    coordinates: [  0.346213585000000,  0.250000000000000,  0.433404800000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.846213585000000,  0.250000000000000,  0.433404800000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.346213585000000,  0.583333333333333,  0.433404800000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.846213585000000,  0.583333333333333,  0.433404800000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.346213585000000,  0.916666666666667,  0.433404800000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 18    coordinates: [  0.846213585000000,  0.916666666666667,  0.433404800000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 19    coordinates: [  0.153786415000000,  0.083333333333333,  0.566595200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.653786415000000,  0.083333333333333,  0.566595200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.153786415000000,  0.416666666666667,  0.566595200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 22    coordinates: [  0.653786415000000,  0.416666666666667,  0.566595200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 23    coordinates: [  0.153786415000000,  0.750000000000000,  0.566595200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.653786415000000,  0.750000000000000,  0.566595200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 25    coordinates: [  0.485869110000000,  0.083333333333333,  0.160460510000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.985869110000000,  0.083333333333333,  0.160460510000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.485869110000000,  0.416666666666667,  0.160460510000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.985869110000000,  0.416666666666667,  0.160460510000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.485869110000000,  0.750000000000000,  0.160460510000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.985869110000000,  0.750000000000000,  0.160460510000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.014130890000000,  0.250000000000000,  0.839539490000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.514130890000000,  0.250000000000000,  0.839539490000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 33    coordinates: [  0.014130890000000,  0.583333333333333,  0.839539490000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 34    coordinates: [  0.514130890000000,  0.583333333333333,  0.839539490000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 35    coordinates: [  0.014130890000000,  0.916666666666667,  0.839539490000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 36    coordinates: [  0.514130890000000,  0.916666666666667,  0.839539490000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Se # 37    coordinates: [  0.350719405000000,  0.250000000000000,  0.164302020000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.850719405000000,  0.250000000000000,  0.164302020000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.350719405000000,  0.583333333333333,  0.164302020000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.850719405000000,  0.583333333333333,  0.164302020000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.350719405000000,  0.916666666666667,  0.164302020000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.850719405000000,  0.916666666666667,  0.164302020000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.274071430000000,  0.250000000000000,  0.655039350000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.774071430000000,  0.250000000000000,  0.655039350000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.274071430000000,  0.583333333333333,  0.655039350000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 46    coordinates: [  0.774071430000000,  0.583333333333333,  0.655039350000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 47    coordinates: [  0.274071430000000,  0.916666666666667,  0.655039350000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 48    coordinates: [  0.774071430000000,  0.916666666666667,  0.655039350000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 49    coordinates: [  0.097071165000000,  0.250000000000000,  0.088725260000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.597071165000000,  0.250000000000000,  0.088725260000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.097071165000000,  0.583333333333333,  0.088725260000000 ]    mass: 78.960000    reduced_to: 49  - 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symbol: Se # 60    coordinates: [  0.902928835000000,  0.750000000000000,  0.911274740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.149280595000000,  0.083333333333333,  0.835697980000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.649280595000000,  0.083333333333333,  0.835697980000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.149280595000000,  0.416666666666667,  0.835697980000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.649280595000000,  0.416666666666667,  0.835697980000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.149280595000000,  0.750000000000000,  0.835697980000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 66    coordinates: [  0.649280595000000,  0.750000000000000,  0.835697980000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 67    coordinates: [  0.225928570000000,  0.083333333333333,  0.344960650000000 ]    mass: 78.960000    reduced_to: 67  - 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symbol: Cl # 84    coordinates: [  0.953749870000000,  0.750000000000000,  0.598305040000000 ]    mass: 35.453000    reduced_to: 79displacements:- atom:    1  displacement:    [   0.0099999607939174,  0.0000000000000000, -0.0000280021448433 ]  forces:  - [   0.0005860700000000,  0.0000000000000000,  0.0008232000000000 ]  - [   0.0167424900000000,  0.0000000000000000,  0.0053404800000000 ]  - [   0.0156415600000000,  0.0001057800000000,  0.0052267900000000 ]  - [   0.0169928800000000, -0.0000025300000000,  0.0053543300000000 ]  - [   0.0156415600000000, -0.0001057800000000,  0.0052267900000000 ]  - [   0.0169928800000000,  0.0000025300000000,  0.0053543300000000 ]  - [  -0.0163227000000000,  0.0014186100000000, -0.0076053000000000 ]  - [  -0.0161510300000000, -0.0000970500000000, -0.0051924800000000 ]  - [  -0.0166219300000000,  0.0000000000000000, -0.0053429800000000 ]  - [  -0.0159870100000000,  0.0000000000000000, -0.0051263400000000 ]  - [  -0.0163227000000000, -0.0014186100000000, -0.0076053000000000 ]  - 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