# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65380e6f-a3f9-40e0-9706-3d92af9b5874/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 Ag2PbO2 / C2/c (15) / materials id 20210](https://mdr.nims.go.jp/datasets/84093e08-4641-458c-8790-db0ad31f88f6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.297361740000000,    -4.323589095000000,     0.043298090000000 ] # a  - [     4.297361740000000,     4.323589095000000,     0.043298090000000 ] # b  - [    -3.961099080000000,     0.000000000000000,     4.519288870000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.245955740000000,  0.138140100000000,  0.256791070000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.754044260000000,  0.861859900000000,  0.743208930000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.861859900000000,  0.754044260000000,  0.243208930000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.138140100000000,  0.245955740000000,  0.756791070000000 ]    mass: 15.999400  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Pb # 9    coordinates: [  0.873359850000000,  0.126640150000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.126640150000000,  0.873359850000000,  0.750000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.115331954001006,    -0.115644662111444,     0.101086987362236 ] # a*  - [     0.115331954001006,     0.115644662111444,     0.101086987362236 ] # b*  - [    -0.002209928804224,     0.000000000000000,     0.219336776550582 ] # c*unit_cell:  lattice:  - [     8.594723480000001,     0.000000000000000,     0.086596180000000 ] # a  - [     0.000000000000000,     8.647178190000000,     0.000000000000000 ] # b  - [    -3.961099080000000,     0.000000000000000,     4.519288870000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.692047920000000,  0.446092180000000,  0.256791070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.807952080000000,  0.053907820000000,  0.743208930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.807952080000000,  0.946092180000000,  0.243208930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.692047920000000,  0.553907820000000,  0.756791070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.192047920000000,  0.946092180000000,  0.256791070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.307952080000000,  0.553907820000000,  0.743208930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.307952080000000,  0.446092180000000,  0.243208930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.192047920000000,  0.053907820000000,  0.756791070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Ag # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Pb # 17    coordinates: [  0.500000000000000,  0.626640150000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.873359850000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 19    coordinates: [  0.000000000000000,  0.126640150000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 20    coordinates: [  0.500000000000000,  0.373359850000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 18supercell:  lattice:  - [    17.189446960000001,     0.000000000000000,     0.173192360000000 ] # a  - [     0.000000000000000,     8.647178190000000,     0.000000000000000 ] # b  - [    -7.922198160000000,     0.000000000000000,     9.038577739999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.346023960000000,  0.446092180000000,  0.128395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.846023960000000,  0.446092180000000,  0.128395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.346023960000000,  0.446092180000000,  0.628395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.846023960000000,  0.446092180000000,  0.628395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.403976040000000,  0.053907820000000,  0.371604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.903976040000000,  0.053907820000000,  0.371604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.403976040000000,  0.053907820000000,  0.871604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.903976040000000,  0.053907820000000,  0.871604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.403976040000000,  0.946092180000000,  0.121604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.903976040000000,  0.946092180000000,  0.121604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.403976040000000,  0.946092180000000,  0.621604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.903976040000000,  0.946092180000000,  0.621604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.346023960000000,  0.553907820000000,  0.378395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.846023960000000,  0.553907820000000,  0.378395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.346023960000000,  0.553907820000000,  0.878395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.846023960000000,  0.553907820000000,  0.878395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.096023960000000,  0.946092180000000,  0.128395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.596023960000000,  0.946092180000000,  0.128395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.096023960000000,  0.946092180000000,  0.628395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.596023960000000,  0.946092180000000,  0.628395535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.153976040000000,  0.553907820000000,  0.371604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.653976040000000,  0.553907820000000,  0.371604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.153976040000000,  0.553907820000000,  0.871604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.653976040000000,  0.553907820000000,  0.871604465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.153976040000000,  0.446092180000000,  0.121604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.653976040000000,  0.446092180000000,  0.121604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.153976040000000,  0.446092180000000,  0.621604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.653976040000000,  0.446092180000000,  0.621604465000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 29    coordinates: [  0.096023960000000,  0.053907820000000,  0.378395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.596023960000000,  0.053907820000000,  0.378395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.096023960000000,  0.053907820000000,  0.878395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.596023960000000,  0.053907820000000,  0.878395535000000 ]    mass: 15.999400    reduced_to: 13  - symbol: Ag # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 35    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 37    coordinates: [  0.375000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.875000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.375000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 40    coordinates: [  0.875000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 45    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 47    coordinates: [  0.375000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 48    coordinates: [  0.875000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 53    coordinates: [  0.125000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 54    coordinates: [  0.625000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 55    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 56    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 59    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 60    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 61    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 62    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 63    coordinates: [  0.125000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 64    coordinates: [  0.625000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Pb # 65    coordinates: [  0.250000000000000,  0.626640150000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 66    coordinates: [  0.750000000000000,  0.626640150000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 67    coordinates: [  0.250000000000000,  0.626640150000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 68    coordinates: [  0.750000000000000,  0.626640150000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 69    coordinates: [  0.000000000000000,  0.873359850000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 70    coordinates: [  0.500000000000000,  0.873359850000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 71    coordinates: [  0.000000000000000,  0.873359850000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 72    coordinates: [  0.500000000000000,  0.873359850000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 73    coordinates: [  0.000000000000000,  0.126640150000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 74    coordinates: [  0.500000000000000,  0.126640150000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 75    coordinates: [  0.000000000000000,  0.126640150000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 76    coordinates: [  0.500000000000000,  0.126640150000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 77    coordinates: [  0.250000000000000,  0.373359850000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 78    coordinates: [  0.750000000000000,  0.373359850000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 79    coordinates: [  0.250000000000000,  0.373359850000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 69  - symbol: Pb # 80    coordinates: [  0.750000000000000,  0.373359850000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 69born_effective_charge:- # 1 (O)  - [ -2.347524580000000,  0.699562260000000,  0.072093100000000 ]  - [  0.607027250000000, -2.373749540000000, -0.104458310000000 ]  - [  0.031517510000000, -0.182994190000000, -2.578004650000000 ]- # 2 (O)  - [ -2.347524580000000,  0.699562260000000,  0.072093100000000 ]  - [  0.607027250000000, -2.373749540000000, -0.104458310000000 ]  - [  0.031517510000000, -0.182994190000000, -2.578004650000000 ]- # 3 (O)  - [ -2.347524580000000, -0.699562260000000,  0.072093100000000 ]  - [ -0.607027250000000, -2.373749540000000,  0.104458310000000 ]  - [  0.031517510000000,  0.182994190000000, -2.578004650000000 ]- # 4 (O)  - [ -2.347524580000000, -0.699562260000000,  0.072093100000000 ]  - [ -0.607027250000000, -2.373749540000000,  0.104458310000000 ]  - [  0.031517510000000,  0.182994190000000, -2.578004650000000 ]- # 5 (Ag)  - [  1.419833900000000, -0.326111220000000,  0.531549260000000 ]  - [ -0.367573930000000,  0.451859300000000, -0.115720430000000 ]  - [  0.601937260000000, -0.229868370000000,  0.948145860000000 ]- # 6 (Ag)  - [  0.438235720000000, -0.164321380000000, -0.094332340000000 ]  - [ -0.202492910000000,  1.518065290000000,  0.540727290000000 ]  - [ -0.164641560000000,  0.478046250000000,  0.691187750000000 ]- # 7 (Ag)  - [  1.419833900000000,  0.326111220000000,  0.531549260000000 ]  - [  0.367573930000000,  0.451859300000000,  0.115720430000000 ]  - [  0.601937260000000,  0.229868370000000,  0.948145860000000 ]- # 8 (Ag)  - [  0.438235720000000,  0.164321380000000, -0.094332340000000 ]  - [  0.202492910000000,  1.518065290000000, -0.540727290000000 ]  - [ -0.164641560000000, -0.478046250000000,  0.691187750000000 ]- # 9 (Pb)  - [  2.836979540000000, -0.000000000000000, -0.581403130000000 ]  - [ -0.000000000000000,  2.777574500000000,  0.000000000000000 ]  - [ -0.500330730000000,  0.000000000000000,  3.516675680000000 ]- # 10 (Pb)  - [  2.836979540000000, -0.000000000000000, -0.581403130000000 ]  - [ -0.000000000000000,  2.777574500000000,  0.000000000000000 ]  - [ -0.500330730000000,  0.000000000000000,  3.516675680000000 ]dielectric_constant:  - [  8.272740040000000,  0.000000000000000, -0.296039040000000 ]  - [  0.000000000000000,  8.787485260000000,  0.000000000000000 ]  - [ -0.296040330000000,  0.000000000000000,  8.147055820000000 ]displacements:- atom:    1  displacement:    [   0.0099994924596301,  0.0000000000000000,  0.0001007499369768 ]  forces:  - [  -0.0992901600000000, -0.0013037500000000, -0.0228497300000000 ]  - [   0.0002616800000000,  0.0002798400000000,  0.0004421700000000 ]  - [  -0.0001807200000000,  0.0001417700000000, -0.0014385700000000 ]  - [   0.0001501000000000,  0.0004363000000000,  0.0008657600000000 ]  - [  -0.0042599400000000, -0.0002769400000000, -0.0003040000000000 ]  - [   0.0007891900000000, -0.0005602700000000,  0.0000909600000000 ]  - [   0.0003661500000000, -0.0003635300000000, -0.0012295400000000 ]  - [   0.0013571300000000, -0.0009403200000000,  0.0003289900000000 ]  - [  -0.0011480600000000,  0.0008102200000000, -0.0002105500000000 ]  - [   0.0010174400000000,  0.0005895700000000, -0.0000473700000000 ]  - [   0.0000454100000000,  0.0003842500000000, -0.0008828200000000 ]  - [   0.0003820900000000, -0.0000669800000000,  0.0008100500000000 ]  - [   0.0003515300000000, -0.0021702100000000, -0.0037265200000000 ]  - [  -0.0000231900000000, -0.0002415200000000,  0.0005906100000000 ]  - [   0.0003920900000000, -0.0003767400000000, -0.0056399500000000 ]  - [  -0.0000264000000000, -0.0003272400000000,  0.0008070500000000 ]  - [   0.0007009400000000, -0.0004759700000000,  0.0003140500000000 ]  - [   0.0007071800000000, -0.0005776700000000,  0.0002181200000000 ]  - [  -0.0006372600000000,  0.0003173300000000, -0.0000393300000000 ]  - [  -0.0006440500000000,  0.0003900500000000,  0.0004370500000000 ]  - [   0.0015129100000000, -0.0008343000000000, -0.0017455700000000 ]  - 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