# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b91ffd1-f696-45d6-a3c5-225bce121958/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 Sr(Ag3O2)2 / Pnna (52) / materials id 27352](https://mdr.nims.go.jp/datasets/349f55f8-ae26-4d7a-8586-a72613171a01)

## 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:  - [     6.427328360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.318391190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.854635710000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.594603680000000,  0.896858640000000,  0.327595970000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.547880330000000,  0.619293760000000,  0.583225140000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.547880330000000,  0.880706240000000,  0.916774860000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.952119670000000,  0.380706240000000,  0.583225140000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.594603680000000,  0.603141360000000,  0.172404030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.905396320000000,  0.103141360000000,  0.327595970000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.905396320000000,  0.396858640000000,  0.172404030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.405396320000000,  0.103141360000000,  0.672404030000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.405396320000000,  0.396858640000000,  0.827595970000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.952119670000000,  0.119293760000000,  0.916774860000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.094603680000000,  0.896858640000000,  0.672404030000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.047880330000000,  0.880706240000000,  0.083225140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.047880330000000,  0.619293760000000,  0.416774860000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.452119670000000,  0.119293760000000,  0.083225140000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.452119670000000,  0.380706240000000,  0.416774860000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.094603680000000,  0.603141360000000,  0.827595970000000 ]    mass: 15.999400  - symbol: Sr # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.883312510000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.250000000000000,  0.500000000000000,  0.616687490000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.750000000000000,  0.000000000000000,  0.116687490000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.383312510000000 ]    mass: 87.620000  - symbol: Ag # 21    coordinates: [  0.421323800000000,  0.238976530000000,  0.538426660000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.921323800000000,  0.238976530000000,  0.461573340000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.921323800000000,  0.261023470000000,  0.038426660000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.578676200000000,  0.761023470000000,  0.461573340000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.405776090000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.094223910000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.594223910000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.905776090000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 29    coordinates: [  0.421323800000000,  0.261023470000000,  0.961573340000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.078676200000000,  0.761023470000000,  0.538426660000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.078676200000000,  0.738976530000000,  0.961573340000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.290652640000000,  0.877423950000000,  0.240329440000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.290652640000000,  0.622576050000000,  0.259670560000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.209347360000000,  0.122576050000000,  0.240329440000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.209347360000000,  0.377423950000000,  0.259670560000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.709347360000000,  0.122576050000000,  0.759670560000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.709347360000000,  0.377423950000000,  0.740329440000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.790652640000000,  0.877423950000000,  0.759670560000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.790652640000000,  0.622576050000000,  0.740329440000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 44    coordinates: [  0.578676200000000,  0.738976530000000,  0.038426660000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.155585640563103,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.081179432003409,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112935193807087 ] # c*unit_cell:  lattice:  - [     6.427328360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.318391190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.854635710000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.594603680000000,  0.896858640000000,  0.327595970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.547880330000000,  0.619293760000000,  0.583225140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.547880330000000,  0.880706240000000,  0.916774860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.952119670000000,  0.380706240000000,  0.583225140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.594603680000000,  0.603141360000000,  0.172404030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.905396320000000,  0.103141360000000,  0.327595970000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.905396320000000,  0.396858640000000,  0.172404030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.405396320000000,  0.103141360000000,  0.672404030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.405396320000000,  0.396858640000000,  0.827595970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.952119670000000,  0.119293760000000,  0.916774860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.094603680000000,  0.896858640000000,  0.672404030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.047880330000000,  0.880706240000000,  0.083225140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.047880330000000,  0.619293760000000,  0.416774860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.452119670000000,  0.119293760000000,  0.083225140000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.452119670000000,  0.380706240000000,  0.416774860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.094603680000000,  0.603141360000000,  0.827595970000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Sr # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.883312510000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 18    coordinates: [  0.250000000000000,  0.500000000000000,  0.616687490000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 19    coordinates: [  0.750000000000000,  0.000000000000000,  0.116687490000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.383312510000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.421323800000000,  0.238976530000000,  0.538426660000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.921323800000000,  0.238976530000000,  0.461573340000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.921323800000000,  0.261023470000000,  0.038426660000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.578676200000000,  0.761023470000000,  0.461573340000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.405776090000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.094223910000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.594223910000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.905776090000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.421323800000000,  0.261023470000000,  0.961573340000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.078676200000000,  0.761023470000000,  0.538426660000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.078676200000000,  0.738976530000000,  0.961573340000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.290652640000000,  0.877423950000000,  0.240329440000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.290652640000000,  0.622576050000000,  0.259670560000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.209347360000000,  0.122576050000000,  0.240329440000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.209347360000000,  0.377423950000000,  0.259670560000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.709347360000000,  0.122576050000000,  0.759670560000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.709347360000000,  0.377423950000000,  0.740329440000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.790652640000000,  0.877423950000000,  0.759670560000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.790652640000000,  0.622576050000000,  0.740329440000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.578676200000000,  0.738976530000000,  0.038426660000000 ]    mass: 107.868200    reduced_to: 44supercell:  lattice:  - [    12.854656719999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.318391190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.854635710000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.297301840000000,  0.896858640000000,  0.327595970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.797301840000000,  0.896858640000000,  0.327595970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.273940165000000,  0.619293760000000,  0.583225140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.773940165000000,  0.619293760000000,  0.583225140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.273940165000000,  0.880706240000000,  0.916774860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.773940165000000,  0.880706240000000,  0.916774860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.476059835000000,  0.380706240000000,  0.583225140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.976059835000000,  0.380706240000000,  0.583225140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.297301840000000,  0.603141360000000,  0.172404030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.797301840000000,  0.603141360000000,  0.172404030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.452698160000000,  0.103141360000000,  0.327595970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.952698160000000,  0.103141360000000,  0.327595970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.452698160000000,  0.396858640000000,  0.172404030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.952698160000000,  0.396858640000000,  0.172404030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.202698160000000,  0.103141360000000,  0.672404030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.702698160000000,  0.103141360000000,  0.672404030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.202698160000000,  0.396858640000000,  0.827595970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.702698160000000,  0.396858640000000,  0.827595970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.476059835000000,  0.119293760000000,  0.916774860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.976059835000000,  0.119293760000000,  0.916774860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.047301840000000,  0.896858640000000,  0.672404030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.547301840000000,  0.896858640000000,  0.672404030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.023940165000000,  0.880706240000000,  0.083225140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.523940165000000,  0.880706240000000,  0.083225140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.023940165000000,  0.619293760000000,  0.416774860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.523940165000000,  0.619293760000000,  0.416774860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.226059835000000,  0.119293760000000,  0.083225140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.726059835000000,  0.119293760000000,  0.083225140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.226059835000000,  0.380706240000000,  0.416774860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.726059835000000,  0.380706240000000,  0.416774860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.047301840000000,  0.603141360000000,  0.827595970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.547301840000000,  0.603141360000000,  0.827595970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Sr # 33    coordinates: [  0.125000000000000,  0.000000000000000,  0.883312510000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.625000000000000,  0.000000000000000,  0.883312510000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 35    coordinates: [  0.125000000000000,  0.500000000000000,  0.616687490000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.625000000000000,  0.500000000000000,  0.616687490000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 37    coordinates: [  0.375000000000000,  0.000000000000000,  0.116687490000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.875000000000000,  0.000000000000000,  0.116687490000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.375000000000000,  0.500000000000000,  0.383312510000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.875000000000000,  0.500000000000000,  0.383312510000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.210661900000000,  0.238976530000000,  0.538426660000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.710661900000000,  0.238976530000000,  0.538426660000000 ]    mass: 107.868200    reduced_to: 41  - 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