# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65b2c1c4-c739-41da-90c2-5eda0edf432b/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 Pr3RuO7 / Cmcm (63) / materials id 5433](https://mdr.nims.go.jp/datasets/da447183-5161-4153-93a5-eb48f066b666)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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:  - [     5.504333680000000,    -3.675704175000000,     0.000000000000000 ] # a  - [     5.504333680000000,     3.675704175000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.486169920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.433895700000000,  0.566104300000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.566104300000000,  0.433895700000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.162338480000000,  0.098441700000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.837661520000000,  0.901558300000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.901558300000000,  0.837661520000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.098441700000000,  0.162338480000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.562160350000000,  0.188447590000000,  0.960637710000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.437839650000000,  0.811552410000000,  0.460637710000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.811552410000000,  0.437839650000000,  0.960637710000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.188447590000000,  0.562160350000000,  0.460637710000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.562160350000000,  0.188447590000000,  0.539362290000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.437839650000000,  0.811552410000000,  0.039362290000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.188447590000000,  0.562160350000000,  0.039362290000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.811552410000000,  0.437839650000000,  0.539362290000000 ]    mass: 15.999400  - symbol: Ru # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000  - symbol: Ru # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 101.070000  - symbol: Pr # 17    coordinates: [  0.536604810000000,  0.905702990000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 18    coordinates: [  0.463395190000000,  0.094297010000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 19    coordinates: [  0.094297010000000,  0.463395190000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 20    coordinates: [  0.905702990000000,  0.536604810000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.090837516231392,    -0.136028357069840,     0.000000000000000 ] # a*  - [     0.090837516231392,     0.136028357069840,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.133579655643189 ] # c*unit_cell:  lattice:  - [    11.008667360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.351408350000000,     0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,     7.486169920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.566104300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.433895700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.630390090000000,  0.468051610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.369609910000000,  0.531948390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.369609910000000,  0.468051610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.630390090000000,  0.531948390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.875303970000000,  0.313143620000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.124696030000000,  0.686856380000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.124696030000000,  0.313143620000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.875303970000000,  0.686856380000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.875303970000000,  0.313143620000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.124696030000000,  0.686856380000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.875303970000000,  0.686856380000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.124696030000000,  0.313143620000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.066104300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.933895700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.130390090000000,  0.968051610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.869609910000000,  0.031948390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.869609910000000,  0.968051610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.130390090000000,  0.031948390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.375303970000000,  0.813143620000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.624696030000000,  0.186856380000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.624696030000000,  0.813143620000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.375303970000000,  0.186856380000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.375303970000000,  0.813143620000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.624696030000000,  0.186856380000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.375303970000000,  0.186856380000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.624696030000000,  0.813143620000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Ru # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 29  - symbol: Ru # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 30  - symbol: Ru # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 29  - symbol: Ru # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 30  - symbol: Pr # 33    coordinates: [  0.221153900000000,  0.684549090000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 34    coordinates: [  0.778846100000000,  0.315450910000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 34  - symbol: Pr # 35    coordinates: [  0.778846100000000,  0.684549090000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 35  - symbol: Pr # 36    coordinates: [  0.221153900000000,  0.315450910000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 36  - symbol: Pr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 37  - symbol: Pr # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 38  - symbol: Pr # 39    coordinates: [  0.721153900000000,  0.184549090000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 40    coordinates: [  0.278846100000000,  0.815450910000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 34  - symbol: Pr # 41    coordinates: [  0.278846100000000,  0.184549090000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 35  - symbol: Pr # 42    coordinates: [  0.721153900000000,  0.815450910000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 36  - symbol: Pr # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 37  - symbol: Pr # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 38supercell:  lattice:  - [    11.008667360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.702816700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.486169920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.283052150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.783052150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.216947850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.716947850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.630390090000000,  0.234025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.630390090000000,  0.734025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.369609910000000,  0.265974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.369609910000000,  0.765974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.369609910000000,  0.234025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.369609910000000,  0.734025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.630390090000000,  0.265974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.630390090000000,  0.765974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.875303970000000,  0.156571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.875303970000000,  0.656571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.124696030000000,  0.343428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.124696030000000,  0.843428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.124696030000000,  0.156571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.124696030000000,  0.656571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.875303970000000,  0.343428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.875303970000000,  0.843428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.875303970000000,  0.156571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.875303970000000,  0.656571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.124696030000000,  0.343428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.124696030000000,  0.843428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.875303970000000,  0.343428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.875303970000000,  0.843428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.124696030000000,  0.156571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.124696030000000,  0.656571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.033052150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.533052150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.466947850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.966947850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.130390090000000,  0.484025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.130390090000000,  0.984025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.869609910000000,  0.015974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.869609910000000,  0.515974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.869609910000000,  0.484025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.869609910000000,  0.984025805000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.130390090000000,  0.015974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.130390090000000,  0.515974195000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.375303970000000,  0.406571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.375303970000000,  0.906571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.624696030000000,  0.093428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.624696030000000,  0.593428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.624696030000000,  0.406571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.624696030000000,  0.906571810000000,  0.960637710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.375303970000000,  0.093428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.375303970000000,  0.593428190000000,  0.460637710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.375303970000000,  0.406571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.375303970000000,  0.906571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.624696030000000,  0.093428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.624696030000000,  0.593428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.375303970000000,  0.093428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.375303970000000,  0.593428190000000,  0.039362290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.624696030000000,  0.406571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.624696030000000,  0.906571810000000,  0.539362290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Ru # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 57  - symbol: Ru # 58    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 57  - symbol: Ru # 59    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 59  - symbol: Ru # 60    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 59  - 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