# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc88fb90-d27d-4a4f-9b07-6af4d3ef85ab/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 RbDy(SO4)2 / Pnna (52) / materials id 18109](https://mdr.nims.go.jp/datasets/6408486a-a533-48f6-9fe8-650e7a281c80)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.434298060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.195652180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.290531590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.846626120000000,  0.100640880000000,  0.014066560000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.653373880000000,  0.899359120000000,  0.014066560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.846626120000000,  0.399359120000000,  0.485933440000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.653373880000000,  0.600640880000000,  0.485933440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.153373880000000,  0.899359120000000,  0.985933440000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.346626120000000,  0.100640880000000,  0.985933440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.153373880000000,  0.600640880000000,  0.514066560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.346626120000000,  0.399359120000000,  0.514066560000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.842341030000000,  0.143864830000000,  0.563011290000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.657658970000000,  0.856135170000000,  0.563011290000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.842341030000000,  0.356135170000000,  0.936988710000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.657658970000000,  0.643864830000000,  0.936988710000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.157658970000000,  0.856135170000000,  0.436988710000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.342341030000000,  0.143864830000000,  0.436988710000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.157658970000000,  0.643864830000000,  0.063011290000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.342341030000000,  0.356135170000000,  0.063011290000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.566063490000000,  0.388696480000000,  0.282564020000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.933936510000000,  0.611303520000000,  0.282564020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.566063490000000,  0.111303520000000,  0.217435980000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.933936510000000,  0.888696480000000,  0.217435980000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.433936510000000,  0.611303520000000,  0.717435980000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.066063490000000,  0.388696480000000,  0.717435980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.433936510000000,  0.888696480000000,  0.782564020000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.066063490000000,  0.111303520000000,  0.782564020000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.398319150000000,  0.524310050000000,  0.185820950000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.101680850000000,  0.475689950000000,  0.185820950000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.398319150000000,  0.975689950000000,  0.314179050000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.101680850000000,  0.024310050000000,  0.314179050000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.601680850000000,  0.475689950000000,  0.814179050000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.898319150000000,  0.524310050000000,  0.814179050000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.601680850000000,  0.024310050000000,  0.685820950000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.898319150000000,  0.975689950000000,  0.685820950000000 ]    mass: 15.999400  - symbol: S  # 33    coordinates: [  0.913834970000000,  0.083473660000000,  0.764466260000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.586165030000000,  0.916526340000000,  0.764466260000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.913834970000000,  0.416526340000000,  0.735533740000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.586165030000000,  0.583473660000000,  0.735533740000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.086165030000000,  0.916526340000000,  0.235533740000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.413834970000000,  0.083473660000000,  0.235533740000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.086165030000000,  0.583473660000000,  0.264466260000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.413834970000000,  0.416526340000000,  0.264466260000000 ]    mass: 32.065000  - symbol: Rb # 41    coordinates: [  0.077295240000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 42    coordinates: [  0.422704760000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 43    coordinates: [  0.922704760000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 44    coordinates: [  0.577295240000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Dy # 45    coordinates: [  0.750000000000000,  0.500000000000000,  0.171499590000000 ]    mass: 162.500000  - symbol: Dy # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.328500410000000 ]    mass: 162.500000  - symbol: Dy # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.828500410000000 ]    mass: 162.500000  - symbol: Dy # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.671499590000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.105996227132133,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.075782537032588,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.189016922588681 ] # c*unit_cell:  lattice:  - [     9.434298060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.195652180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.290531590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.846626120000000,  0.100640880000000,  0.014066560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.653373880000000,  0.899359120000000,  0.014066560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.846626120000000,  0.399359120000000,  0.485933440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.653373880000000,  0.600640880000000,  0.485933440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.153373880000000,  0.899359120000000,  0.985933440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.346626120000000,  0.100640880000000,  0.985933440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.153373880000000,  0.600640880000000,  0.514066560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.346626120000000,  0.399359120000000,  0.514066560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.842341030000000,  0.143864830000000,  0.563011290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.657658970000000,  0.856135170000000,  0.563011290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.842341030000000,  0.356135170000000,  0.936988710000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.657658970000000,  0.643864830000000,  0.936988710000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.157658970000000,  0.856135170000000,  0.436988710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.342341030000000,  0.143864830000000,  0.436988710000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.157658970000000,  0.643864830000000,  0.063011290000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.342341030000000,  0.356135170000000,  0.063011290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.566063490000000,  0.388696480000000,  0.282564020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.933936510000000,  0.611303520000000,  0.282564020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.566063490000000,  0.111303520000000,  0.217435980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.933936510000000,  0.888696480000000,  0.217435980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.433936510000000,  0.611303520000000,  0.717435980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.066063490000000,  0.388696480000000,  0.717435980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.433936510000000,  0.888696480000000,  0.782564020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.066063490000000,  0.111303520000000,  0.782564020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.398319150000000,  0.524310050000000,  0.185820950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.101680850000000,  0.475689950000000,  0.185820950000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.398319150000000,  0.975689950000000,  0.314179050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.101680850000000,  0.024310050000000,  0.314179050000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.601680850000000,  0.475689950000000,  0.814179050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.898319150000000,  0.524310050000000,  0.814179050000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.601680850000000,  0.024310050000000,  0.685820950000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.898319150000000,  0.975689950000000,  0.685820950000000 ]    mass: 15.999400    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.913834970000000,  0.083473660000000,  0.764466260000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.586165030000000,  0.916526340000000,  0.764466260000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.913834970000000,  0.416526340000000,  0.735533740000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.586165030000000,  0.583473660000000,  0.735533740000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.086165030000000,  0.916526340000000,  0.235533740000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.413834970000000,  0.083473660000000,  0.235533740000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.086165030000000,  0.583473660000000,  0.264466260000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.413834970000000,  0.416526340000000,  0.264466260000000 ]    mass: 32.065000    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.077295240000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.422704760000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.922704760000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.577295240000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Dy # 45    coordinates: [  0.750000000000000,  0.500000000000000,  0.171499590000000 ]    mass: 162.500000    reduced_to: 45  - symbol: Dy # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.328500410000000 ]    mass: 162.500000    reduced_to: 46  - symbol: Dy # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.828500410000000 ]    mass: 162.500000    reduced_to: 47  - symbol: Dy # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.671499590000000 ]    mass: 162.500000    reduced_to: 48supercell:  lattice:  - [     9.434298060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.195652180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.581063179999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.846626120000000,  0.100640880000000,  0.007033280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.846626120000000,  0.100640880000000,  0.507033280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.653373880000000,  0.899359120000000,  0.007033280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.653373880000000,  0.899359120000000,  0.507033280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.846626120000000,  0.399359120000000,  0.242966720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.846626120000000,  0.399359120000000,  0.742966720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.653373880000000,  0.600640880000000,  0.242966720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.653373880000000,  0.600640880000000,  0.742966720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.153373880000000,  0.899359120000000,  0.492966720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.153373880000000,  0.899359120000000,  0.992966720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.346626120000000,  0.100640880000000,  0.492966720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.346626120000000,  0.100640880000000,  0.992966720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.153373880000000,  0.600640880000000,  0.257033280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.153373880000000,  0.600640880000000,  0.757033280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.346626120000000,  0.399359120000000,  0.257033280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.346626120000000,  0.399359120000000,  0.757033280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.842341030000000,  0.143864830000000,  0.281505645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.842341030000000,  0.143864830000000,  0.781505645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.657658970000000,  0.856135170000000,  0.281505645000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.657658970000000,  0.856135170000000,  0.781505645000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.842341030000000,  0.356135170000000,  0.468494355000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.842341030000000,  0.356135170000000,  0.968494355000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.657658970000000,  0.643864830000000,  0.468494355000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.657658970000000,  0.643864830000000,  0.968494355000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.157658970000000,  0.856135170000000,  0.218494355000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.157658970000000,  0.856135170000000,  0.718494355000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.342341030000000,  0.143864830000000,  0.218494355000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.342341030000000,  0.143864830000000,  0.718494355000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.157658970000000,  0.643864830000000,  0.031505645000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.157658970000000,  0.643864830000000,  0.531505645000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.342341030000000,  0.356135170000000,  0.031505645000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.342341030000000,  0.356135170000000,  0.531505645000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.566063490000000,  0.388696480000000,  0.141282010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.566063490000000,  0.388696480000000,  0.641282010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.933936510000000,  0.611303520000000,  0.141282010000000 ]    mass: 15.999400    reduced_to: 35  - 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