# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/456718a6-9c06-4c60-914e-a767496c3d2d/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(Ag3O2)2 / Pnna (52) / materials id 27286](https://mdr.nims.go.jp/datasets/bf2db3fe-f3d5-478f-ab7c-f22eec250260)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.536623490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.713510630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.037272270000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.581421890000000,  0.394535180000000,  0.336531610000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.581421890000000,  0.105464820000000,  0.163468390000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.918578110000000,  0.605464820000000,  0.336531610000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.918578110000000,  0.894535180000000,  0.163468390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.081421890000000,  0.394535180000000,  0.663468390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.081421890000000,  0.105464820000000,  0.836531610000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.053239130000000,  0.370987100000000,  0.091533700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.053239130000000,  0.129012900000000,  0.408466300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.446760870000000,  0.629012900000000,  0.091533700000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.446760870000000,  0.870987100000000,  0.408466300000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.946760870000000,  0.629012900000000,  0.908466300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.946760870000000,  0.870987100000000,  0.591533700000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.553239130000000,  0.370987100000000,  0.908466300000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.553239130000000,  0.129012900000000,  0.591533700000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.418578110000000,  0.605464820000000,  0.663468390000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.418578110000000,  0.894535180000000,  0.836531610000000 ]    mass: 15.999400  - symbol: Ag # 17    coordinates: [  0.292599130000000,  0.372931060000000,  0.241474800000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.079248570000000,  0.263624030000000,  0.532432300000000 ]    mass: 107.868200  - symbol: Ag # 19    coordinates: [  0.420751430000000,  0.763624030000000,  0.967567700000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.079248570000000,  0.236375970000000,  0.967567700000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.920751430000000,  0.763624030000000,  0.032432300000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.920751430000000,  0.736375970000000,  0.467567700000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.579248570000000,  0.236375970000000,  0.032432300000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.579248570000000,  0.263624030000000,  0.467567700000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.396768820000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.103231180000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.603231180000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.896768820000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 29    coordinates: [  0.207400870000000,  0.627068940000000,  0.241474800000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.207400870000000,  0.872931060000000,  0.258525200000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.707400870000000,  0.627068940000000,  0.758525200000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.707400870000000,  0.872931060000000,  0.741474800000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.792599130000000,  0.372931060000000,  0.758525200000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.792599130000000,  0.127068940000000,  0.741474800000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.420751430000000,  0.736375970000000,  0.532432300000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.292599130000000,  0.127068940000000,  0.258525200000000 ]    mass: 107.868200  - symbol: Ba # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.878727840000000 ]    mass: 137.327000  - symbol: Ba # 42    coordinates: [  0.250000000000000,  0.000000000000000,  0.621272160000000 ]    mass: 137.327000  - symbol: Ba # 43    coordinates: [  0.750000000000000,  0.500000000000000,  0.121272160000000 ]    mass: 137.327000  - symbol: Ba # 44    coordinates: [  0.750000000000000,  0.000000000000000,  0.378727840000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.152984182358039,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.078656480424872,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110652857424644 ] # c*unit_cell:  lattice:  - [     6.536623490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.713510630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.037272270000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.581421890000000,  0.394535180000000,  0.336531610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.581421890000000,  0.105464820000000,  0.163468390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.918578110000000,  0.605464820000000,  0.336531610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.918578110000000,  0.894535180000000,  0.163468390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.081421890000000,  0.394535180000000,  0.663468390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.081421890000000,  0.105464820000000,  0.836531610000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.053239130000000,  0.370987100000000,  0.091533700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.053239130000000,  0.129012900000000,  0.408466300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.446760870000000,  0.629012900000000,  0.091533700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.446760870000000,  0.870987100000000,  0.408466300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.946760870000000,  0.629012900000000,  0.908466300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.946760870000000,  0.870987100000000,  0.591533700000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.553239130000000,  0.370987100000000,  0.908466300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.553239130000000,  0.129012900000000,  0.591533700000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.418578110000000,  0.605464820000000,  0.663468390000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.418578110000000,  0.894535180000000,  0.836531610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Ag # 17    coordinates: [  0.292599130000000,  0.372931060000000,  0.241474800000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.079248570000000,  0.263624030000000,  0.532432300000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.420751430000000,  0.763624030000000,  0.967567700000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.079248570000000,  0.236375970000000,  0.967567700000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.920751430000000,  0.763624030000000,  0.032432300000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.920751430000000,  0.736375970000000,  0.467567700000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.579248570000000,  0.236375970000000,  0.032432300000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.579248570000000,  0.263624030000000,  0.467567700000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.396768820000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.103231180000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.603231180000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.896768820000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.207400870000000,  0.627068940000000,  0.241474800000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.207400870000000,  0.872931060000000,  0.258525200000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.707400870000000,  0.627068940000000,  0.758525200000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.707400870000000,  0.872931060000000,  0.741474800000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.792599130000000,  0.372931060000000,  0.758525200000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.792599130000000,  0.127068940000000,  0.741474800000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.420751430000000,  0.736375970000000,  0.532432300000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.292599130000000,  0.127068940000000,  0.258525200000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.878727840000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.250000000000000,  0.000000000000000,  0.621272160000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.750000000000000,  0.500000000000000,  0.121272160000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.750000000000000,  0.000000000000000,  0.378727840000000 ]    mass: 137.327000    reduced_to: 44supercell:  lattice:  - [    13.073246980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.713510630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.037272270000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.290710945000000,  0.394535180000000,  0.336531610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.790710945000000,  0.394535180000000,  0.336531610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.290710945000000,  0.105464820000000,  0.163468390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.790710945000000,  0.105464820000000,  0.163468390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.459289055000000,  0.605464820000000,  0.336531610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.959289055000000,  0.605464820000000,  0.336531610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.459289055000000,  0.894535180000000,  0.163468390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.959289055000000,  0.894535180000000,  0.163468390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.040710945000000,  0.394535180000000,  0.663468390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.540710945000000,  0.394535180000000,  0.663468390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.040710945000000,  0.105464820000000,  0.836531610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.540710945000000,  0.105464820000000,  0.836531610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.026619565000000,  0.370987100000000,  0.091533700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.526619565000000,  0.370987100000000,  0.091533700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.026619565000000,  0.129012900000000,  0.408466300000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.526619565000000,  0.129012900000000,  0.408466300000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.223380435000000,  0.629012900000000,  0.091533700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.723380435000000,  0.629012900000000,  0.091533700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.223380435000000,  0.870987100000000,  0.408466300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.723380435000000,  0.870987100000000,  0.408466300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.473380435000000,  0.629012900000000,  0.908466300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.973380435000000,  0.629012900000000,  0.908466300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.473380435000000,  0.870987100000000,  0.591533700000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.973380435000000,  0.870987100000000,  0.591533700000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.276619565000000,  0.370987100000000,  0.908466300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.776619565000000,  0.370987100000000,  0.908466300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.276619565000000,  0.129012900000000,  0.591533700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.776619565000000,  0.129012900000000,  0.591533700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.209289055000000,  0.605464820000000,  0.663468390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.709289055000000,  0.605464820000000,  0.663468390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.209289055000000,  0.894535180000000,  0.836531610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.709289055000000,  0.894535180000000,  0.836531610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Ag # 33    coordinates: [  0.146299565000000,  0.372931060000000,  0.241474800000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.646299565000000,  0.372931060000000,  0.241474800000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 35    coordinates: [  0.039624285000000,  0.263624030000000,  0.532432300000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.539624285000000,  0.263624030000000,  0.532432300000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 37    coordinates: [  0.210375715000000,  0.763624030000000,  0.967567700000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.710375715000000,  0.763624030000000,  0.967567700000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.039624285000000,  0.236375970000000,  0.967567700000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.539624285000000,  0.236375970000000,  0.967567700000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.460375715000000,  0.763624030000000,  0.032432300000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.960375715000000,  0.763624030000000,  0.032432300000000 ]    mass: 107.868200    reduced_to: 41  - 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