# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a054f327-f24d-4845-beff-368e79a8f867/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 P2Pb3O8 / C2/c (15) / materials id 542152](https://mdr.nims.go.jp/datasets/647d55ff-631b-40cd-bf11-7919f7dde0af)

## 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: "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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.865351530000000,    -2.902562720000000,    -0.028671030000000 ] # a  - [     6.865351530000000,     2.902562720000000,    -0.028671030000000 ] # b  - [    -1.946184470000000,     0.000000000000000,     9.099234350000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.699114660000000,  0.300885340000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 2    coordinates: [  0.300885340000000,  0.699114660000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 3    coordinates: [  0.995751460000000,  0.637041880000000,  0.347968880000000 ]    mass: 207.200000  - symbol: Pb # 4    coordinates: [  0.362958120000000,  0.004248540000000,  0.152031120000000 ]    mass: 207.200000  - symbol: Pb # 5    coordinates: [  0.004248540000000,  0.362958120000000,  0.652031120000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.637041880000000,  0.995751460000000,  0.847968880000000 ]    mass: 207.200000  - symbol: P  # 7    coordinates: [  0.351560670000000,  0.851384290000000,  0.446339550000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.148615710000000,  0.648439330000000,  0.053660450000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.648439330000000,  0.148615710000000,  0.553660450000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.851384290000000,  0.351560670000000,  0.946339550000000 ]    mass: 30.973762  - symbol: O  # 11    coordinates: [  0.264782810000000,  0.709747590000000,  0.420150770000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.290252410000000,  0.735217190000000,  0.079849230000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.735217190000000,  0.290252410000000,  0.579849230000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.709747590000000,  0.264782810000000,  0.920150770000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.609428330000000,  0.684160670000000,  0.383628320000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.315839330000000,  0.390571670000000,  0.116371680000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.390571670000000,  0.315839330000000,  0.616371680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.684160670000000,  0.609428330000000,  0.883628320000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.159484640000000,  0.103164300000000,  0.370186910000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.896835700000000,  0.840515360000000,  0.129813090000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.840515360000000,  0.896835700000000,  0.629813090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.103164300000000,  0.159484640000000,  0.870186910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.367093210000000,  0.920968550000000,  0.615203260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.079031450000000,  0.632906790000000,  0.884796740000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.632906790000000,  0.079031450000000,  0.384796740000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.920968550000000,  0.367093210000000,  0.115203260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.072894593722851,    -0.172261566151446,     0.015591017968492 ] # a*  - [     0.072894593722851,     0.172261566151446,     0.015591017968492 ] # b*  - [     0.000459371196098,     0.000000000000000,     0.109997608874401 ] # c*unit_cell:  lattice:  - [    13.730703060000000,     0.000000000000000,    -0.057342060000000 ] # a  - [     0.000000000000000,     5.805125440000000,     0.000000000000000 ] # b  - [    -1.946184470000000,     0.000000000000000,     9.099234350000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.000000000000000,  0.300885340000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.000000000000000,  0.699114660000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 2  - symbol: Pb # 3    coordinates: [  0.316396670000000,  0.320645210000000,  0.347968880000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 4    coordinates: [  0.183603330000000,  0.820645210000000,  0.152031120000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 5    coordinates: [  0.183603330000000,  0.179354790000000,  0.652031120000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.316396670000000,  0.679354790000000,  0.847968880000000 ]    mass: 207.200000    reduced_to: 6  - symbol: Pb # 7    coordinates: [  0.500000000000000,  0.800885340000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 8    coordinates: [  0.500000000000000,  0.199114660000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 2  - symbol: Pb # 9    coordinates: [  0.816396670000000,  0.820645210000000,  0.347968880000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 10    coordinates: [  0.683603330000000,  0.320645210000000,  0.152031120000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 11    coordinates: [  0.683603330000000,  0.679354790000000,  0.652031120000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 12    coordinates: [  0.816396670000000,  0.179354790000000,  0.847968880000000 ]    mass: 207.200000    reduced_to: 6  - symbol: P  # 13    coordinates: [  0.101472480000000,  0.749911810000000,  0.446339550000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.398527520000000,  0.249911810000000,  0.053660450000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.398527520000000,  0.750088190000000,  0.553660450000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.101472480000000,  0.250088190000000,  0.946339550000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.601472480000000,  0.249911810000000,  0.446339550000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.898527520000000,  0.749911810000000,  0.053660450000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 19    coordinates: [  0.898527520000000,  0.250088190000000,  0.553660450000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 20    coordinates: [  0.601472480000000,  0.750088190000000,  0.946339550000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.487265200000000,  0.222482390000000,  0.420150770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.012734800000000,  0.722482390000000,  0.079849230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.012734800000000,  0.277517610000000,  0.579849230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.487265200000000,  0.777517610000000,  0.920150770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.146794500000000,  0.537366170000000,  0.383628320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.353205500000000,  0.037366170000000,  0.116371680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.353205500000000,  0.962633830000000,  0.616371680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.146794500000000,  0.462633830000000,  0.883628320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.131324470000000,  0.971839830000000,  0.370186910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.368675530000000,  0.471839830000000,  0.129813090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.368675530000000,  0.528160170000000,  0.629813090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.131324470000000,  0.028160170000000,  0.870186910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.144030880000000,  0.776937670000000,  0.615203260000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.355969120000000,  0.276937670000000,  0.884796740000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.355969120000000,  0.723062330000000,  0.384796740000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.144030880000000,  0.223062330000000,  0.115203260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.987265200000000,  0.722482390000000,  0.420150770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.512734800000000,  0.222482390000000,  0.079849230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.512734800000000,  0.777517610000000,  0.579849230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.987265200000000,  0.277517610000000,  0.920150770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.646794500000000,  0.037366170000000,  0.383628320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.853205500000000,  0.537366170000000,  0.116371680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.853205500000000,  0.462633830000000,  0.616371680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.646794500000000,  0.962633830000000,  0.883628320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.631324470000000,  0.471839830000000,  0.370186910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.868675530000000,  0.971839830000000,  0.129813090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.868675530000000,  0.028160170000000,  0.629813090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.631324470000000,  0.528160170000000,  0.870186910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.644030880000000,  0.276937670000000,  0.615203260000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.855969120000000,  0.776937670000000,  0.884796740000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.855969120000000,  0.223062330000000,  0.384796740000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.644030880000000,  0.723062330000000,  0.115203260000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    13.730703060000000,     0.000000000000000,    -0.057342060000000 ] # a  - [     0.000000000000000,    11.610250880000001,     0.000000000000000 ] # b  - [    -1.946184470000000,     0.000000000000000,     9.099234350000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.000000000000000,  0.150442670000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.000000000000000,  0.650442670000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 3    coordinates: [  0.000000000000000,  0.349557330000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 4    coordinates: [  0.000000000000000,  0.849557330000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 5    coordinates: [  0.316396670000000,  0.160322605000000,  0.347968880000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.316396670000000,  0.660322605000000,  0.347968880000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 7    coordinates: [  0.183603330000000,  0.410322605000000,  0.152031120000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.183603330000000,  0.910322605000000,  0.152031120000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 9    coordinates: [  0.183603330000000,  0.089677395000000,  0.652031120000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.183603330000000,  0.589677395000000,  0.652031120000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 11    coordinates: [  0.316396670000000,  0.339677395000000,  0.847968880000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.316396670000000,  0.839677395000000,  0.847968880000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 13    coordinates: [  0.500000000000000,  0.400442670000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 14    coordinates: [  0.500000000000000,  0.900442670000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 15    coordinates: [  0.500000000000000,  0.099557330000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 16    coordinates: [  0.500000000000000,  0.599557330000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 17    coordinates: [  0.816396670000000,  0.410322605000000,  0.347968880000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 18    coordinates: [  0.816396670000000,  0.910322605000000,  0.347968880000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 19    coordinates: [  0.683603330000000,  0.160322605000000,  0.152031120000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 20    coordinates: [  0.683603330000000,  0.660322605000000,  0.152031120000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 21    coordinates: [  0.683603330000000,  0.339677395000000,  0.652031120000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 22    coordinates: [  0.683603330000000,  0.839677395000000,  0.652031120000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 23    coordinates: [  0.816396670000000,  0.089677395000000,  0.847968880000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 24    coordinates: [  0.816396670000000,  0.589677395000000,  0.847968880000000 ]    mass: 207.200000    reduced_to: 11  - symbol: P  # 25    coordinates: [  0.101472480000000,  0.374955905000000,  0.446339550000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.101472480000000,  0.874955905000000,  0.446339550000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.398527520000000,  0.124955905000000,  0.053660450000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.398527520000000,  0.624955905000000,  0.053660450000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.398527520000000,  0.375044095000000,  0.553660450000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.398527520000000,  0.875044095000000,  0.553660450000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.101472480000000,  0.125044095000000,  0.946339550000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.101472480000000,  0.625044095000000,  0.946339550000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.601472480000000,  0.124955905000000,  0.446339550000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.601472480000000,  0.624955905000000,  0.446339550000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.898527520000000,  0.374955905000000,  0.053660450000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 36    coordinates: [  0.898527520000000,  0.874955905000000,  0.053660450000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 37    coordinates: [  0.898527520000000,  0.125044095000000,  0.553660450000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 38    coordinates: [  0.898527520000000,  0.625044095000000,  0.553660450000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 39    coordinates: [  0.601472480000000,  0.375044095000000,  0.946339550000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 40    coordinates: [  0.601472480000000,  0.875044095000000,  0.946339550000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.487265200000000,  0.111241195000000,  0.420150770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.487265200000000,  0.611241195000000,  0.420150770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.012734800000000,  0.361241195000000,  0.079849230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.012734800000000,  0.861241195000000,  0.079849230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.012734800000000,  0.138758805000000,  0.579849230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.012734800000000,  0.638758805000000,  0.579849230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.487265200000000,  0.388758805000000,  0.920150770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.487265200000000,  0.888758805000000,  0.920150770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.146794500000000,  0.268683085000000,  0.383628320000000 ]    mass: 15.999400    reduced_to: 49  - 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