# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c2205b4-df26-4501-993e-80098f660296/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 NbAgO3 / Pbcm (57) / materials id 5537](https://mdr.nims.go.jp/datasets/89a84fb8-4930-4701-9b97-199158b7be7a)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.549257530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.634496510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.591201420000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.316442240000000,  0.220968840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.316442240000000,  0.279031160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.683557760000000,  0.720968840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.683557760000000,  0.779031160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.048107190000000,  0.957399850000000,  0.857174460000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.048107190000000,  0.542600150000000,  0.142825540000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.951892810000000,  0.457399850000000,  0.642825540000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.951892810000000,  0.042600150000000,  0.357174460000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.951892810000000,  0.042600150000000,  0.142825540000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.951892810000000,  0.457399850000000,  0.857174460000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.048107190000000,  0.542600150000000,  0.357174460000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.048107190000000,  0.957399850000000,  0.642825540000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.452290510000000,  0.546759310000000,  0.892851520000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.452290510000000,  0.953240690000000,  0.107148480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.547709490000000,  0.046759310000000,  0.607148480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.547709490000000,  0.453240690000000,  0.392851520000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.821235570000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.178764430000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.178764430000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.821235570000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.452290510000000,  0.546759310000000,  0.607148480000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.452290510000000,  0.953240690000000,  0.392851520000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.547709490000000,  0.046759310000000,  0.892851520000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.547709490000000,  0.453240690000000,  0.107148480000000 ]    mass: 15.999400  - symbol: Nb # 25    coordinates: [  0.743147180000000,  0.720044340000000,  0.625018710000000 ]    mass: 92.906380  - symbol: Nb # 26    coordinates: [  0.743147180000000,  0.779955660000000,  0.374981290000000 ]    mass: 92.906380  - symbol: Nb # 27    coordinates: [  0.256852820000000,  0.220044340000000,  0.874981290000000 ]    mass: 92.906380  - symbol: Nb # 28    coordinates: [  0.256852820000000,  0.279955660000000,  0.125018710000000 ]    mass: 92.906380  - symbol: Nb # 29    coordinates: [  0.256852820000000,  0.279955660000000,  0.374981290000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.256852820000000,  0.220044340000000,  0.625018710000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.743147180000000,  0.779955660000000,  0.125018710000000 ]    mass: 92.906380  - symbol: Nb # 32    coordinates: [  0.743147180000000,  0.720044340000000,  0.874981290000000 ]    mass: 92.906380  - symbol: Ag # 33    coordinates: [  0.242083020000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.757916980000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.757916980000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.242083020000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.235867570000000,  0.717626460000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.235867570000000,  0.782373540000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.764132430000000,  0.217626460000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.764132430000000,  0.282373540000000,  0.250000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.180204287617554,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.177478147022581,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.064138739091474 ] # c*unit_cell:  lattice:  - [     5.549257530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.634496510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.591201420000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.316442240000000,  0.220968840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.316442240000000,  0.279031160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.683557760000000,  0.720968840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.683557760000000,  0.779031160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.048107190000000,  0.957399850000000,  0.857174460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.048107190000000,  0.542600150000000,  0.142825540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.951892810000000,  0.457399850000000,  0.642825540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.951892810000000,  0.042600150000000,  0.357174460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.951892810000000,  0.042600150000000,  0.142825540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.951892810000000,  0.457399850000000,  0.857174460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.048107190000000,  0.542600150000000,  0.357174460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.048107190000000,  0.957399850000000,  0.642825540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.452290510000000,  0.546759310000000,  0.892851520000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.452290510000000,  0.953240690000000,  0.107148480000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.547709490000000,  0.046759310000000,  0.607148480000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.547709490000000,  0.453240690000000,  0.392851520000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.821235570000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.178764430000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.178764430000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.821235570000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.452290510000000,  0.546759310000000,  0.607148480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.452290510000000,  0.953240690000000,  0.392851520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.547709490000000,  0.046759310000000,  0.892851520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.547709490000000,  0.453240690000000,  0.107148480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Nb # 25    coordinates: [  0.743147180000000,  0.720044340000000,  0.625018710000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.743147180000000,  0.779955660000000,  0.374981290000000 ]    mass: 92.906380    reduced_to: 26  - symbol: Nb # 27    coordinates: [  0.256852820000000,  0.220044340000000,  0.874981290000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.256852820000000,  0.279955660000000,  0.125018710000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.256852820000000,  0.279955660000000,  0.374981290000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.256852820000000,  0.220044340000000,  0.625018710000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.743147180000000,  0.779955660000000,  0.125018710000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.743147180000000,  0.720044340000000,  0.874981290000000 ]    mass: 92.906380    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.242083020000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.757916980000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.757916980000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.242083020000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.235867570000000,  0.717626460000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.235867570000000,  0.782373540000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.764132430000000,  0.217626460000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.764132430000000,  0.282373540000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 40supercell:  lattice:  - [    11.098515060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.634496510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.591201420000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.158221120000000,  0.220968840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.658221120000000,  0.220968840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.158221120000000,  0.279031160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.658221120000000,  0.279031160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.341778880000000,  0.720968840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.841778880000000,  0.720968840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.341778880000000,  0.779031160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.841778880000000,  0.779031160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.024053595000000,  0.957399850000000,  0.857174460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.524053595000000,  0.957399850000000,  0.857174460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.024053595000000,  0.542600150000000,  0.142825540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.524053595000000,  0.542600150000000,  0.142825540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.475946405000000,  0.457399850000000,  0.642825540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.975946405000000,  0.457399850000000,  0.642825540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.475946405000000,  0.042600150000000,  0.357174460000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.975946405000000,  0.042600150000000,  0.357174460000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.475946405000000,  0.042600150000000,  0.142825540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.975946405000000,  0.042600150000000,  0.142825540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.475946405000000,  0.457399850000000,  0.857174460000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.975946405000000,  0.457399850000000,  0.857174460000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.024053595000000,  0.542600150000000,  0.357174460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.524053595000000,  0.542600150000000,  0.357174460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.024053595000000,  0.957399850000000,  0.642825540000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.524053595000000,  0.957399850000000,  0.642825540000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.226145255000000,  0.546759310000000,  0.892851520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.726145255000000,  0.546759310000000,  0.892851520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.226145255000000,  0.953240690000000,  0.107148480000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.726145255000000,  0.953240690000000,  0.107148480000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.273854745000000,  0.046759310000000,  0.607148480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.773854745000000,  0.046759310000000,  0.607148480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.273854745000000,  0.453240690000000,  0.392851520000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.773854745000000,  0.453240690000000,  0.392851520000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.410617785000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.910617785000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.089382215000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.589382215000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.089382215000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.589382215000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.410617785000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.910617785000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.226145255000000,  0.546759310000000,  0.607148480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.726145255000000,  0.546759310000000,  0.607148480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.226145255000000,  0.953240690000000,  0.392851520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.726145255000000,  0.953240690000000,  0.392851520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.273854745000000,  0.046759310000000,  0.892851520000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.773854745000000,  0.046759310000000,  0.892851520000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.273854745000000,  0.453240690000000,  0.107148480000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.773854745000000,  0.453240690000000,  0.107148480000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Nb # 49    coordinates: [  0.371573590000000,  0.720044340000000,  0.625018710000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.871573590000000,  0.720044340000000,  0.625018710000000 ]    mass: 92.906380    reduced_to: 49  - 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