# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5de2320b-5a44-4d90-bdad-d205103bd191/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 Nb3AgO8 / Ibam (72) / materials id 16837](https://mdr.nims.go.jp/datasets/1714a3e7-e875-4024-a260-f9b7844f5acd)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.715527105000000,     5.208431225000000,     3.515019830000000 ] # a  - [     3.715527105000000,    -5.208431225000000,     3.515019830000000 ] # b  - [     3.715527105000000,     5.208431225000000,    -3.515019830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.941041390000000,  0.488785670000000,  0.834661380000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.654124290000000,  0.106380010000000,  0.165338620000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.558958610000000,  0.393619990000000,  0.547744280000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.845875710000000,  0.011214330000000,  0.452255720000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.058958610000000,  0.511214330000000,  0.165338620000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.345875710000000,  0.893619990000000,  0.834661380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.441041390000000,  0.606380010000000,  0.452255720000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.154124290000000,  0.988785670000000,  0.547744280000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.666712200000000,  0.491726740000000,  0.158438940000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.333287800000000,  0.508273260000000,  0.841561060000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.833287800000000,  0.991726740000000,  0.825014540000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.166712200000000,  0.008273260000000,  0.174985460000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.928614940000000,  0.611495370000000,  0.540110310000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.071385060000000,  0.388504630000000,  0.459889690000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.571385060000000,  0.111495370000000,  0.682880430000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.428614940000000,  0.888504630000000,  0.317119570000000 ]    mass: 15.999400  - symbol: Nb # 17    coordinates: [  0.268861970000000,  0.745052010000000,  0.013913980000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.731138030000000,  0.254947990000000,  0.986086020000000 ]    mass: 92.906380  - symbol: Nb # 19    coordinates: [  0.231138030000000,  0.245052010000000,  0.476190040000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.768861970000000,  0.754947990000000,  0.523809960000000 ]    mass: 92.906380  - symbol: Nb # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Ag # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095998195694712,     0.142246708178599 ] # a*  - [     0.134570408415847,     0.000000000000000,     0.142246708178599 ] # b*  - [     0.134570408415847,     0.095998195694712,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.431054210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.416862450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.030039660000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.691202830000000,  0.143458550000000,  0.797582840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.308797170000000,  0.856541450000000,  0.797582840000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.691202830000000,  0.856541450000000,  0.702417160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.308797170000000,  0.143458550000000,  0.702417160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.308797170000000,  0.856541450000000,  0.202417160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.691202830000000,  0.143458550000000,  0.202417160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.308797170000000,  0.143458550000000,  0.297582840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.691202830000000,  0.856541450000000,  0.297582840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.491726740000000,  0.666712200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.508273260000000,  0.333287800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.491726740000000,  0.333287800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.508273260000000,  0.666712200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.611495370000000,  0.928614940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.388504630000000,  0.071385060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.611495370000000,  0.071385060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.388504630000000,  0.928614940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.191202830000000,  0.643458550000000,  0.297582840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.808797170000000,  0.356541450000000,  0.297582840000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.191202830000000,  0.356541450000000,  0.202417160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.808797170000000,  0.643458550000000,  0.202417160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.808797170000000,  0.356541450000000,  0.702417160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.191202830000000,  0.643458550000000,  0.702417160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.808797170000000,  0.643458550000000,  0.797582840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.191202830000000,  0.356541450000000,  0.797582840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.991726740000000,  0.166712200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.008273260000000,  0.833287800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.991726740000000,  0.833287800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.008273260000000,  0.166712200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.111495370000000,  0.428614940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.888504630000000,  0.571385060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.111495370000000,  0.571385060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.888504630000000,  0.428614940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Nb # 33    coordinates: [  0.245052010000000,  0.768861970000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.754947990000000,  0.231138030000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.245052010000000,  0.231138030000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 36    coordinates: [  0.754947990000000,  0.768861970000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 39    coordinates: [  0.745052010000000,  0.268861970000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 40    coordinates: [  0.254947990000000,  0.731138030000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 41    coordinates: [  0.745052010000000,  0.731138030000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 42    coordinates: [  0.254947990000000,  0.268861970000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Ag # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 46supercell:  lattice:  - [     7.431054210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.416862450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.060079320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.691202830000000,  0.143458550000000,  0.398791420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.691202830000000,  0.143458550000000,  0.898791420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.308797170000000,  0.856541450000000,  0.398791420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.308797170000000,  0.856541450000000,  0.898791420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.691202830000000,  0.856541450000000,  0.351208580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.691202830000000,  0.856541450000000,  0.851208580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.308797170000000,  0.143458550000000,  0.351208580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.308797170000000,  0.143458550000000,  0.851208580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.308797170000000,  0.856541450000000,  0.101208580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.308797170000000,  0.856541450000000,  0.601208580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.691202830000000,  0.143458550000000,  0.101208580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.691202830000000,  0.143458550000000,  0.601208580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.308797170000000,  0.143458550000000,  0.148791420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.308797170000000,  0.143458550000000,  0.648791420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.691202830000000,  0.856541450000000,  0.148791420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.691202830000000,  0.856541450000000,  0.648791420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.491726740000000,  0.666712200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.491726740000000,  0.666712200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.508273260000000,  0.333287800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.508273260000000,  0.333287800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.491726740000000,  0.333287800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.491726740000000,  0.333287800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.508273260000000,  0.666712200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.508273260000000,  0.666712200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.611495370000000,  0.928614940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.611495370000000,  0.928614940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.388504630000000,  0.071385060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.388504630000000,  0.071385060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.611495370000000,  0.071385060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.611495370000000,  0.071385060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - 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symbol: O  # 39    coordinates: [  0.808797170000000,  0.643458550000000,  0.101208580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.808797170000000,  0.643458550000000,  0.601208580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.808797170000000,  0.356541450000000,  0.351208580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.808797170000000,  0.356541450000000,  0.851208580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.191202830000000,  0.643458550000000,  0.351208580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.191202830000000,  0.643458550000000,  0.851208580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.808797170000000,  0.643458550000000,  0.398791420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.808797170000000,  0.643458550000000,  0.898791420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.191202830000000,  0.356541450000000,  0.398791420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.191202830000000,  0.356541450000000,  0.898791420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.991726740000000,  0.166712200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.991726740000000,  0.166712200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.008273260000000,  0.833287800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.008273260000000,  0.833287800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 53    coordinates: [  0.991726740000000,  0.833287800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.991726740000000,  0.833287800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - 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