# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a016278-0151-444b-a737-97d50faef470/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 Ho3ScO6 / R-3 (148) / materials id 13840](https://mdr.nims.go.jp/datasets/4e8d7718-b91c-4905-b88b-76da9deb16be)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.674329740000005,     2.698725543333331,     3.613690863333329 ] # a  - [    -4.674329749999995,     2.698725533333331,     3.613690863333329 ] # b  - [     0.000000010000005,    -5.397451076666670,     3.613690863333329 ] # c  points:  - symbol: O  # 1    coordinates: [  0.463493950000000,  0.593418460000002,  0.807573430000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.807573430000000,  0.463493950000002,  0.593418460000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.593418460000000,  0.807573430000002,  0.463493950000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.536506050000000,  0.406581540000001,  0.192426570000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.192426570000000,  0.536506050000001,  0.406581540000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.406581540000000,  0.192426570000001,  0.536506050000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.912997110000000,  0.069525760000001,  0.307263770000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.307263770000000,  0.912997110000001,  0.069525760000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.930474240000000,  0.692736230000002,  0.087002890000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.692736230000000,  0.087002890000002,  0.930474240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.087002890000000,  0.930474240000002,  0.692736230000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.069525760000000,  0.307263770000001,  0.912997110000000 ]    mass: 15.999400  - symbol: Sc # 13    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Ho # 15    coordinates: [  0.931449830000000,  0.746992570000002,  0.438833640000000 ]    mass: 164.930320  - symbol: Ho # 16    coordinates: [  0.438833640000000,  0.931449830000002,  0.746992570000000 ]    mass: 164.930320  - symbol: Ho # 17    coordinates: [  0.746992570000000,  0.438833640000002,  0.931449830000000 ]    mass: 164.930320  - symbol: Ho # 18    coordinates: [  0.068550170000000,  0.253007430000001,  0.561166360000000 ]    mass: 164.930320  - symbol: Ho # 19    coordinates: [  0.561166360000000,  0.068550170000001,  0.253007430000000 ]    mass: 164.930320  - symbol: Ho # 20    coordinates: [  0.253007430000000,  0.561166360000001,  0.068550170000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.106967207485961,     0.061757546232149,     0.092241795421831 ] # a*  - [    -0.106967207618081,     0.061757545835787,     0.092241795421831 ] # b*  - [     0.000000000132121,    -0.123515092067937,     0.092241795421831 ] # c*unit_cell:  lattice:  - [     9.348659489999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.674329760000000,     8.096176610000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.841072590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.841998670000000,  0.813921850000000,  0.621495280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.186078150000000,  0.028076820000000,  0.621495280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.971923180000000,  0.158001330000000,  0.621495280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.158001330000000,  0.186078150000000,  0.378504720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.813921850000000,  0.971923180000000,  0.378504720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.028076820000000,  0.841998670000000,  0.378504720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.483068230000000,  0.122665110000000,  0.429928880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.877334890000000,  0.360403120000000,  0.429928880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.360403120000000,  0.483068230000000,  0.570071120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.122665110000000,  0.639596880000000,  0.570071120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.516931770000000,  0.877334890000000,  0.570071120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.639596880000000,  0.516931770000000,  0.429928880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.508665340000000,  0.147255190000000,  0.954828610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.852744810000000,  0.361410150000000,  0.954828610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.638589850000000,  0.491334660000000,  0.954828610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.824667990000000,  0.519411480000000,  0.711838050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.480588520000000,  0.305256510000000,  0.711838050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.694743490000000,  0.175332010000000,  0.711838050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.149734890000000,  0.455998440000000,  0.763262220000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.544001560000000,  0.693736450000000,  0.763262220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.027069780000000,  0.816401560000000,  0.903404450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.789331780000000,  0.972930220000000,  0.903404450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.183598440000000,  0.210668220000000,  0.903404450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.306263550000000,  0.850265110000000,  0.763262220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.175332010000000,  0.480588520000000,  0.288161950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.519411480000000,  0.694743490000000,  0.288161950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.305256510000000,  0.824667990000000,  0.288161950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.491334660000000,  0.852744810000000,  0.045171390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.147255190000000,  0.638589850000000,  0.045171390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.361410150000000,  0.508665340000000,  0.045171390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.816401560000000,  0.789331780000000,  0.096595550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.210668220000000,  0.027069780000000,  0.096595550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.693736450000000,  0.149734890000000,  0.236737780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.455998440000000,  0.306263550000000,  0.236737780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.850265110000000,  0.544001560000000,  0.236737780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.972930220000000,  0.183598440000000,  0.096595550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sc # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Ho # 43    coordinates: [  0.225691150000000,  0.266925040000000,  0.705758680000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 44    coordinates: [  0.733074960000000,  0.958766110000000,  0.705758680000000 ]    mass: 164.930320    reduced_to: 44  - symbol: Ho # 45    coordinates: [  0.041233890000000,  0.774308850000000,  0.705758680000000 ]    mass: 164.930320    reduced_to: 45  - symbol: Ho # 46    coordinates: [  0.774308850000000,  0.733074960000000,  0.294241320000000 ]    mass: 164.930320    reduced_to: 46  - symbol: Ho # 47    coordinates: [  0.266925040000000,  0.041233890000000,  0.294241320000000 ]    mass: 164.930320    reduced_to: 47  - symbol: Ho # 48    coordinates: [  0.958766110000000,  0.225691150000000,  0.294241320000000 ]    mass: 164.930320    reduced_to: 48  - symbol: Ho # 49    coordinates: [  0.892357820000000,  0.600258370000000,  0.039092020000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 50    coordinates: [  0.399741630000000,  0.292099450000000,  0.039092020000000 ]    mass: 164.930320    reduced_to: 44  - symbol: Ho # 51    coordinates: [  0.707900550000000,  0.107642180000000,  0.039092020000000 ]    mass: 164.930320    reduced_to: 45  - symbol: Ho # 52    coordinates: [  0.440975510000000,  0.066408290000000,  0.627574650000000 ]    mass: 164.930320    reduced_to: 46  - symbol: Ho # 53    coordinates: [  0.933591710000000,  0.374567220000000,  0.627574650000000 ]    mass: 164.930320    reduced_to: 47  - symbol: Ho # 54    coordinates: [  0.625432780000000,  0.559024490000000,  0.627574650000000 ]    mass: 164.930320    reduced_to: 48  - symbol: Ho # 55    coordinates: [  0.559024490000000,  0.933591710000000,  0.372425350000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 56    coordinates: [  0.066408290000000,  0.625432780000000,  0.372425350000000 ]    mass: 164.930320    reduced_to: 44  - symbol: Ho # 57    coordinates: [  0.374567220000000,  0.440975510000000,  0.372425350000000 ]    mass: 164.930320    reduced_to: 45  - symbol: Ho # 58    coordinates: [  0.107642180000000,  0.399741630000000,  0.960907980000000 ]    mass: 164.930320    reduced_to: 46  - symbol: Ho # 59    coordinates: [  0.600258370000000,  0.707900550000000,  0.960907980000000 ]    mass: 164.930320    reduced_to: 47  - symbol: Ho # 60    coordinates: [  0.292099450000000,  0.892357820000000,  0.960907980000000 ]    mass: 164.930320    reduced_to: 48supercell:  lattice:  - [     9.348659489999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.674329760000000,     8.096176610000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.841072590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.841998670000000,  0.813921850000000,  0.621495280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.186078150000000,  0.028076820000000,  0.621495280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.971923180000000,  0.158001330000000,  0.621495280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.158001330000000,  0.186078150000000,  0.378504720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.813921850000000,  0.971923180000000,  0.378504720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.028076820000000,  0.841998670000000,  0.378504720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.483068230000000,  0.122665110000000,  0.429928880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.877334890000000,  0.360403120000000,  0.429928880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.360403120000000,  0.483068230000000,  0.570071120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.122665110000000,  0.639596880000000,  0.570071120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.516931770000000,  0.877334890000000,  0.570071120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.639596880000000,  0.516931770000000,  0.429928880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.508665340000000,  0.147255190000000,  0.954828610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.852744810000000,  0.361410150000000,  0.954828610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.638589850000000,  0.491334660000000,  0.954828610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.824667990000000,  0.519411480000000,  0.711838050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.480588520000000,  0.305256510000000,  0.711838050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.694743490000000,  0.175332010000000,  0.711838050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.149734890000000,  0.455998440000000,  0.763262220000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.544001560000000,  0.693736450000000,  0.763262220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.027069780000000,  0.816401560000000,  0.903404450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.789331780000000,  0.972930220000000,  0.903404450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.183598440000000,  0.210668220000000,  0.903404450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.306263550000000,  0.850265110000000,  0.763262220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.175332010000000,  0.480588520000000,  0.288161950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.519411480000000,  0.694743490000000,  0.288161950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.305256510000000,  0.824667990000000,  0.288161950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.491334660000000,  0.852744810000000,  0.045171390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.147255190000000,  0.638589850000000,  0.045171390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.361410150000000,  0.508665340000000,  0.045171390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.816401560000000,  0.789331780000000,  0.096595550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.210668220000000,  0.027069780000000,  0.096595550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.693736450000000,  0.149734890000000,  0.236737780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.455998440000000,  0.306263550000000,  0.236737780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.850265110000000,  0.544001560000000,  0.236737780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.972930220000000,  0.183598440000000,  0.096595550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sc # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Ho # 43    coordinates: [  0.225691150000000,  0.266925040000000,  0.705758680000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 44    coordinates: [  0.733074960000000,  0.958766110000000,  0.705758680000000 ]    mass: 164.930320    reduced_to: 44  - symbol: Ho # 45    coordinates: [  0.041233890000000,  0.774308850000000,  0.705758680000000 ]    mass: 164.930320    reduced_to: 45  - symbol: Ho # 46    coordinates: [  0.774308850000000,  0.733074960000000,  0.294241320000000 ]    mass: 164.930320    reduced_to: 46  - symbol: Ho # 47    coordinates: [  0.266925040000000,  0.041233890000000,  0.294241320000000 ]    mass: 164.930320    reduced_to: 47  - symbol: Ho # 48    coordinates: [  0.958766110000000,  0.225691150000000,  0.294241320000000 ]    mass: 164.930320    reduced_to: 48  - symbol: Ho # 49    coordinates: [  0.892357820000000,  0.600258370000000,  0.039092020000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 50    coordinates: [  0.399741630000000,  0.292099450000000,  0.039092020000000 ]    mass: 164.930320    reduced_to: 44  - symbol: Ho # 51    coordinates: [  0.707900550000000,  0.107642180000000,  0.039092020000000 ]    mass: 164.930320    reduced_to: 45  - symbol: Ho # 52    coordinates: [  0.440975510000000,  0.066408290000000,  0.627574650000000 ]    mass: 164.930320    reduced_to: 46  - symbol: Ho # 53    coordinates: [  0.933591710000000,  0.374567220000000,  0.627574650000000 ]    mass: 164.930320    reduced_to: 47  - symbol: Ho # 54    coordinates: [  0.625432780000000,  0.559024490000000,  0.627574650000000 ]    mass: 164.930320    reduced_to: 48  - symbol: Ho # 55    coordinates: [  0.559024490000000,  0.933591710000000,  0.372425350000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 56    coordinates: [  0.066408290000000,  0.625432780000000,  0.372425350000000 ]    mass: 164.930320    reduced_to: 44  - symbol: Ho # 57    coordinates: [  0.374567220000000,  0.440975510000000,  0.372425350000000 ]    mass: 164.930320    reduced_to: 45  - symbol: Ho # 58    coordinates: [  0.107642180000000,  0.399741630000000,  0.960907980000000 ]    mass: 164.930320    reduced_to: 46  - symbol: Ho # 59    coordinates: [  0.600258370000000,  0.707900550000000,  0.960907980000000 ]    mass: 164.930320    reduced_to: 47  - symbol: Ho # 60    coordinates: [  0.292099450000000,  0.892357820000000,  0.960907980000000 ]    mass: 164.930320    reduced_to: 48displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000106967,  0.0000000000000000 ]  forces:  - [  -0.1182004900000000, -0.0115337900000000,  0.0127889000000000 ]  - 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