# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3cd496ac-bb7a-43e5-8f13-e6c7df3d376c/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 NaPr2S2O8F3 / C2/c (15) / materials id 560673](https://mdr.nims.go.jp/datasets/f0334254-9f09-44e8-8ac1-d7407f7846c0)

## 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:  - [     7.789192400000000,    -3.449629305000000,    -0.000229055000000 ] # a  - [     7.789192400000000,     3.449629305000000,    -0.000229055000000 ] # b  - [    -3.552447340000000,     0.000000000000000,     7.381172760000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.621980560000000,  0.378019440000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.378019440000000,  0.621980560000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Pr # 3    coordinates: [  0.028456900000000,  0.210857060000000,  0.461678970000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.789142940000000,  0.971543100000000,  0.038321030000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.210857060000000,  0.028456900000000,  0.961678970000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.971543100000000,  0.789142940000000,  0.538321030000000 ]    mass: 140.907650  - symbol: S  # 7    coordinates: [  0.764763620000000,  0.594155900000000,  0.162306540000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.235236380000000,  0.405844100000000,  0.837693460000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.405844100000000,  0.235236380000000,  0.337693460000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.594155900000000,  0.764763620000000,  0.662306540000000 ]    mass: 32.065000  - symbol: O  # 11    coordinates: [  0.455061280000000,  0.154818400000000,  0.152686050000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.130762170000000,  0.605577970000000,  0.974115530000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.605577970000000,  0.130762170000000,  0.474115530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.269630070000000,  0.176162690000000,  0.318713440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.471213900000000,  0.289070120000000,  0.887478550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.544938720000000,  0.845181600000000,  0.847313950000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.845181600000000,  0.544938720000000,  0.347313950000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.528786100000000,  0.710929880000000,  0.112521450000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.394422030000000,  0.869237830000000,  0.525884470000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.176162690000000,  0.269630070000000,  0.818713440000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.710929880000000,  0.528786100000000,  0.612521450000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.823837310000000,  0.730369930000000,  0.181286560000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.289070120000000,  0.471213900000000,  0.387478550000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.869237830000000,  0.394422030000000,  0.025884470000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.154818400000000,  0.455061280000000,  0.652686050000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.730369930000000,  0.823837310000000,  0.681286560000000 ]    mass: 15.999400  - symbol: F  # 27    coordinates: [  0.988174310000000,  0.100295470000000,  0.659616410000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.100295470000000,  0.988174310000000,  0.159616410000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.011825690000000,  0.899704530000000,  0.340383590000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.899704530000000,  0.011825690000000,  0.840383590000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.287117700000000,  0.712882300000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.712882300000000,  0.287117700000000,  0.250000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.064192415714157,    -0.144943110053966,     0.030894843389620 ] # a*  - [     0.064192415714157,     0.144943110053966,     0.030894843389620 ] # b*  - [     0.000003984080649,     0.000000000000000,     0.135481743315368 ] # c*unit_cell:  lattice:  - [    15.578384800000000,     0.000000000000000,    -0.000458110000000 ] # a  - [     0.000000000000000,     6.899258610000000,     0.000000000000000 ] # b  - [    -3.552447340000000,     0.000000000000000,     7.381172760000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.878019440000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.121980560000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.378019440000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.621980560000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Pr # 5    coordinates: [  0.119656980000000,  0.091200080000000,  0.461678970000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.380343020000000,  0.591200080000000,  0.038321030000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.119656980000000,  0.908799920000000,  0.961678970000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.380343020000000,  0.408799920000000,  0.538321030000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.619656980000000,  0.591200080000000,  0.461678970000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 10    coordinates: [  0.880343020000000,  0.091200080000000,  0.038321030000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 11    coordinates: [  0.619656980000000,  0.408799920000000,  0.961678970000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 12    coordinates: [  0.880343020000000,  0.908799920000000,  0.538321030000000 ]    mass: 140.907650    reduced_to: 8  - symbol: S  # 13    coordinates: [  0.179459760000000,  0.414696140000000,  0.162306540000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.320540240000000,  0.085303860000000,  0.837693460000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.320540240000000,  0.914696140000000,  0.337693460000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.179459760000000,  0.585303860000000,  0.662306540000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.679459760000000,  0.914696140000000,  0.162306540000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.820540240000000,  0.585303860000000,  0.837693460000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 19    coordinates: [  0.820540240000000,  0.414696140000000,  0.337693460000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 20    coordinates: [  0.679459760000000,  0.085303860000000,  0.662306540000000 ]    mass: 32.065000    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.304939840000000,  0.849878560000000,  0.152686050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.368170070000000,  0.237407900000000,  0.974115530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.368170070000000,  0.762592100000000,  0.474115530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.222896380000000,  0.953266310000000,  0.318713440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.380142010000000,  0.908928110000000,  0.887478550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.195060160000000,  0.650121440000000,  0.847313950000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.195060160000000,  0.349878560000000,  0.347313950000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.119857990000000,  0.591071890000000,  0.112521450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.131829930000000,  0.737407900000000,  0.525884470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.222896380000000,  0.046733690000000,  0.818713440000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.119857990000000,  0.408928110000000,  0.612521450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.277103620000000,  0.453266310000000,  0.181286560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.380142010000000,  0.091071890000000,  0.387478550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.131829930000000,  0.262592100000000,  0.025884470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.304939840000000,  0.150121440000000,  0.652686050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.277103620000000,  0.546733690000000,  0.681286560000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.804939840000000,  0.349878560000000,  0.152686050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.868170070000000,  0.737407900000000,  0.974115530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.868170070000000,  0.262592100000000,  0.474115530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.722896380000000,  0.453266310000000,  0.318713440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.880142010000000,  0.408928110000000,  0.887478550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.695060160000000,  0.150121440000000,  0.847313950000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.695060160000000,  0.849878560000000,  0.347313950000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.619857990000000,  0.091071890000000,  0.112521450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.631829930000000,  0.237407900000000,  0.525884470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.722896380000000,  0.546733690000000,  0.818713440000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.619857990000000,  0.908928110000000,  0.612521450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.777103620000000,  0.953266310000000,  0.181286560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.880142010000000,  0.591071890000000,  0.387478550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.631829930000000,  0.762592100000000,  0.025884470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.804939840000000,  0.650121440000000,  0.652686050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.777103620000000,  0.046733690000000,  0.681286560000000 ]    mass: 15.999400    reduced_to: 36  - symbol: F  # 53    coordinates: [  0.044234890000000,  0.056060580000000,  0.659616410000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.044234890000000,  0.943939420000000,  0.159616410000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.455765110000000,  0.443939420000000,  0.340383590000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.455765110000000,  0.556060580000000,  0.840383590000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.500000000000000,  0.212882300000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.500000000000000,  0.787117700000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.544234890000000,  0.556060580000000,  0.659616410000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 60    coordinates: [  0.544234890000000,  0.443939420000000,  0.159616410000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 61    coordinates: [  0.955765110000000,  0.943939420000000,  0.340383590000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 62    coordinates: [  0.955765110000000,  0.056060580000000,  0.840383590000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.712882300000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.287117700000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 58supercell:  lattice:  - [    15.578384800000000,     0.000000000000000,    -0.000458110000000 ] # a  - [     0.000000000000000,    13.798517220000001,     0.000000000000000 ] # b  - [    -3.552447340000000,     0.000000000000000,     7.381172760000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.439009720000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.939009720000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.060990280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.560990280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.189009720000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.689009720000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.310990280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.810990280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Pr # 9    coordinates: [  0.119656980000000,  0.045600040000000,  0.461678970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.119656980000000,  0.545600040000000,  0.461678970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 11    coordinates: [  0.380343020000000,  0.295600040000000,  0.038321030000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.380343020000000,  0.795600040000000,  0.038321030000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 13    coordinates: [  0.119656980000000,  0.454399960000000,  0.961678970000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.119656980000000,  0.954399960000000,  0.961678970000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 15    coordinates: [  0.380343020000000,  0.204399960000000,  0.538321030000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.380343020000000,  0.704399960000000,  0.538321030000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 17    coordinates: [  0.619656980000000,  0.295600040000000,  0.461678970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 18    coordinates: [  0.619656980000000,  0.795600040000000,  0.461678970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 19    coordinates: [  0.880343020000000,  0.045600040000000,  0.038321030000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 20    coordinates: [  0.880343020000000,  0.545600040000000,  0.038321030000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 21    coordinates: [  0.619656980000000,  0.204399960000000,  0.961678970000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 22    coordinates: [  0.619656980000000,  0.704399960000000,  0.961678970000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 23    coordinates: [  0.880343020000000,  0.454399960000000,  0.538321030000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 24    coordinates: [  0.880343020000000,  0.954399960000000,  0.538321030000000 ]    mass: 140.907650    reduced_to: 15  - symbol: S  # 25    coordinates: [  0.179459760000000,  0.207348070000000,  0.162306540000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.179459760000000,  0.707348070000000,  0.162306540000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.320540240000000,  0.042651930000000,  0.837693460000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.320540240000000,  0.542651930000000,  0.837693460000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.320540240000000,  0.457348070000000,  0.337693460000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.320540240000000,  0.957348070000000,  0.337693460000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.179459760000000,  0.292651930000000,  0.662306540000000 ]    mass: 32.065000    reduced_to: 31  - 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