# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7fa37fc-446b-49b7-b184-9d534ea61c7d/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 Rb2SrP2O7 / C2/c (15) / materials id 14354](https://mdr.nims.go.jp/datasets/da341ffd-8d35-4183-af21-60bd54fb73de)

## 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:  - [     5.140645330000000,    -2.942546595000000,    -0.015472725000000 ] # a  - [     5.140645330000000,     2.942546595000000,    -0.015472725000000 ] # b  - [    -3.943082970000000,     0.000000000000000,    12.903218239999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.656761320000000,  0.343238680000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.343238680000000,  0.656761320000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.702123410000000,  0.517991510000000,  0.436323770000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.482008490000000,  0.297876590000000,  0.063676230000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.297876590000000,  0.482008490000000,  0.563676230000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.517991510000000,  0.702123410000000,  0.936323770000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.099195500000000,  0.102000060000000,  0.365453040000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.897999940000000,  0.900804500000000,  0.134546960000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.900804500000000,  0.897999940000000,  0.634546960000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.102000060000000,  0.099195500000000,  0.865453040000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.078453080000000,  0.687535220000000,  0.876206600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.312464780000000,  0.921546920000000,  0.623793400000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.921546920000000,  0.312464780000000,  0.123793400000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.687535220000000,  0.078453080000000,  0.376206600000000 ]    mass: 15.999400  - symbol: P  # 15    coordinates: [  0.799789260000000,  0.252543460000000,  0.365161490000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.747456540000000,  0.200210740000000,  0.134838510000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.200210740000000,  0.747456540000000,  0.634838510000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.252543460000000,  0.799789260000000,  0.865161490000000 ]    mass: 30.973762  - symbol: Rb # 19    coordinates: [  0.867295890000000,  0.430963490000000,  0.665305300000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.569036510000000,  0.132704110000000,  0.834694700000000 ]    mass: 85.467800  - symbol: Rb # 21    coordinates: [  0.132704110000000,  0.569036510000000,  0.334694700000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.430963490000000,  0.867295890000000,  0.165305300000000 ]    mass: 85.467800  - symbol: Sr # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.097353597559022,    -0.169920843683361,     0.029750199172266 ] # a*  - [     0.097353597559022,     0.169920843683361,     0.029750199172266 ] # b*  - [     0.000233480580546,     0.000000000000000,     0.077571394568691 ] # c*unit_cell:  lattice:  - [    10.281290660000000,     0.000000000000000,    -0.030945450000000 ] # a  - [     0.000000000000000,     5.885093190000000,     0.000000000000000 ] # b  - [    -3.943082970000000,     0.000000000000000,    12.903218239999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.843238680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.656761320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.610057460000000,  0.907934050000000,  0.436323770000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.389942540000000,  0.907934050000000,  0.063676230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.889942540000000,  0.592065950000000,  0.563676230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.110057460000000,  0.592065950000000,  0.936323770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.600597780000000,  0.501402280000000,  0.365453040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.399402220000000,  0.501402280000000,  0.134546960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.899402220000000,  0.998597720000000,  0.634546960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.100597780000000,  0.998597720000000,  0.865453040000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.382994150000000,  0.304541070000000,  0.876206600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.117005850000000,  0.804541070000000,  0.623793400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.117005850000000,  0.195458930000000,  0.123793400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.382994150000000,  0.695458930000000,  0.376206600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.343238680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.156761320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.110057460000000,  0.407934050000000,  0.436323770000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.889942540000000,  0.407934050000000,  0.063676230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.389942540000000,  0.092065950000000,  0.563676230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.610057460000000,  0.092065950000000,  0.936323770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.100597780000000,  0.001402280000000,  0.365453040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.899402220000000,  0.001402280000000,  0.134546960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.399402220000000,  0.498597720000000,  0.634546960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.600597780000000,  0.498597720000000,  0.865453040000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.882994150000000,  0.804541070000000,  0.876206600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.617005850000000,  0.304541070000000,  0.623793400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.617005850000000,  0.695458930000000,  0.123793400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.882994150000000,  0.195458930000000,  0.376206600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: P  # 29    coordinates: [  0.526166360000000,  0.726377100000000,  0.365161490000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.473833640000000,  0.726377100000000,  0.134838510000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.973833640000000,  0.773622900000000,  0.634838510000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.026166360000000,  0.773622900000000,  0.865161490000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.026166360000000,  0.226377100000000,  0.365161490000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 34    coordinates: [  0.973833640000000,  0.226377100000000,  0.134838510000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 35    coordinates: [  0.473833640000000,  0.273622900000000,  0.634838510000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 36    coordinates: [  0.526166360000000,  0.273622900000000,  0.865161490000000 ]    mass: 30.973762    reduced_to: 32  - symbol: Rb # 37    coordinates: [  0.149129690000000,  0.281833800000000,  0.665305300000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.350870310000000,  0.781833800000000,  0.834694700000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.350870310000000,  0.218166200000000,  0.334694700000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.149129690000000,  0.718166200000000,  0.165305300000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.649129690000000,  0.781833800000000,  0.665305300000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 42    coordinates: [  0.850870310000000,  0.281833800000000,  0.834694700000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 43    coordinates: [  0.850870310000000,  0.718166200000000,  0.334694700000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 44    coordinates: [  0.649129690000000,  0.218166200000000,  0.165305300000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Sr # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 46supercell:  lattice:  - [    10.281290660000000,     0.000000000000000,    -0.030945450000000 ] # a  - [     0.000000000000000,    11.770186380000000,     0.000000000000000 ] # b  - [    -3.943082970000000,     0.000000000000000,    12.903218239999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.421619340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.921619340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.328380660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.828380660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.610057460000000,  0.453967025000000,  0.436323770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.610057460000000,  0.953967025000000,  0.436323770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.389942540000000,  0.453967025000000,  0.063676230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.389942540000000,  0.953967025000000,  0.063676230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.889942540000000,  0.296032975000000,  0.563676230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.889942540000000,  0.796032975000000,  0.563676230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.110057460000000,  0.296032975000000,  0.936323770000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.110057460000000,  0.796032975000000,  0.936323770000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.600597780000000,  0.250701140000000,  0.365453040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.600597780000000,  0.750701140000000,  0.365453040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.399402220000000,  0.250701140000000,  0.134546960000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.399402220000000,  0.750701140000000,  0.134546960000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.899402220000000,  0.499298860000000,  0.634546960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.899402220000000,  0.999298860000000,  0.634546960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.100597780000000,  0.499298860000000,  0.865453040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.100597780000000,  0.999298860000000,  0.865453040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.382994150000000,  0.152270535000000,  0.876206600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.382994150000000,  0.652270535000000,  0.876206600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.117005850000000,  0.402270535000000,  0.623793400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.117005850000000,  0.902270535000000,  0.623793400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.117005850000000,  0.097729465000000,  0.123793400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.117005850000000,  0.597729465000000,  0.123793400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.382994150000000,  0.347729465000000,  0.376206600000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.382994150000000,  0.847729465000000,  0.376206600000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.171619340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.671619340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.078380660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.578380660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.110057460000000,  0.203967025000000,  0.436323770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.110057460000000,  0.703967025000000,  0.436323770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.889942540000000,  0.203967025000000,  0.063676230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.889942540000000,  0.703967025000000,  0.063676230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.389942540000000,  0.046032975000000,  0.563676230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.389942540000000,  0.546032975000000,  0.563676230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.610057460000000,  0.046032975000000,  0.936323770000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.610057460000000,  0.546032975000000,  0.936323770000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.100597780000000,  0.000701140000000,  0.365453040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.100597780000000,  0.500701140000000,  0.365453040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.899402220000000,  0.000701140000000,  0.134546960000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.899402220000000,  0.500701140000000,  0.134546960000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.399402220000000,  0.249298860000000,  0.634546960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.399402220000000,  0.749298860000000,  0.634546960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.600597780000000,  0.249298860000000,  0.865453040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.600597780000000,  0.749298860000000,  0.865453040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.882994150000000,  0.402270535000000,  0.876206600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.882994150000000,  0.902270535000000,  0.876206600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.617005850000000,  0.152270535000000,  0.623793400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.617005850000000,  0.652270535000000,  0.623793400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.617005850000000,  0.347729465000000,  0.123793400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.617005850000000,  0.847729465000000,  0.123793400000000 ]    mass: 15.999400    reduced_to: 25  - 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