# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47de1f8c-b742-4b0d-a4af-0f28f357fd21/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 U(RhO3)2 / P4_2/mnm (136) / materials id 13836](https://mdr.nims.go.jp/datasets/84fc968d-45ff-447f-b3f2-60482188ffb1)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.751901460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.751901460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.269321970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.703479820000000,  0.703479820000000,  0.667947540000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.296520180000000,  0.296520180000000,  0.667947540000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.703479820000000,  0.703479820000000,  0.332052460000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.203479820000000,  0.796520180000000,  0.167947540000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.796520180000000,  0.203479820000000,  0.167947540000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.796520180000000,  0.203479820000000,  0.832052460000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.313805420000000,  0.313805420000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.186194580000000,  0.813805420000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.813805420000000,  0.186194580000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.686194580000000,  0.686194580000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.296520180000000,  0.296520180000000,  0.332052460000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.203479820000000,  0.796520180000000,  0.832052460000000 ]    mass: 15.999400  - symbol: Rh # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.329345210000000 ]    mass: 102.905500  - symbol: Rh # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.829345210000000 ]    mass: 102.905500  - symbol: Rh # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.670654790000000 ]    mass: 102.905500  - symbol: Rh # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.170654790000000 ]    mass: 102.905500  - symbol: U  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.210442074276515,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.210442074276515,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.107882755959549 ] # c*unit_cell:  lattice:  - [     4.751901460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     4.751901460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.269321970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.703479820000000,  0.703479820000000,  0.667947540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.296520180000000,  0.296520180000000,  0.667947540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.703479820000000,  0.703479820000000,  0.332052460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.203479820000000,  0.796520180000000,  0.167947540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.796520180000000,  0.203479820000000,  0.167947540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.796520180000000,  0.203479820000000,  0.832052460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.313805420000000,  0.313805420000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.186194580000000,  0.813805420000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.813805420000000,  0.186194580000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.686194580000000,  0.686194580000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.296520180000000,  0.296520180000000,  0.332052460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.203479820000000,  0.796520180000000,  0.832052460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Rh # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.329345210000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.829345210000000 ]    mass: 102.905500    reduced_to: 14  - symbol: Rh # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.670654790000000 ]    mass: 102.905500    reduced_to: 15  - symbol: Rh # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.170654790000000 ]    mass: 102.905500    reduced_to: 16  - symbol: U  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: U  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 18supercell:  lattice:  - [     9.503802920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.503802920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.538643940000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.351739910000000,  0.351739910000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.851739910000000,  0.351739910000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.351739910000000,  0.851739910000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.851739910000000,  0.851739910000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.351739910000000,  0.351739910000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.851739910000000,  0.351739910000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.351739910000000,  0.851739910000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.851739910000000,  0.851739910000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.148260090000000,  0.148260090000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.648260090000000,  0.148260090000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.148260090000000,  0.648260090000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.648260090000000,  0.648260090000000,  0.333973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.148260090000000,  0.148260090000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.648260090000000,  0.148260090000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.148260090000000,  0.648260090000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.648260090000000,  0.648260090000000,  0.833973770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.351739910000000,  0.351739910000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.851739910000000,  0.351739910000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.351739910000000,  0.851739910000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.851739910000000,  0.851739910000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.351739910000000,  0.351739910000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.851739910000000,  0.351739910000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.351739910000000,  0.851739910000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.851739910000000,  0.851739910000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.101739910000000,  0.398260090000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.601739910000000,  0.398260090000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.101739910000000,  0.898260090000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.601739910000000,  0.898260090000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.101739910000000,  0.398260090000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.601739910000000,  0.398260090000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.101739910000000,  0.898260090000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.601739910000000,  0.898260090000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.398260090000000,  0.101739910000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.898260090000000,  0.101739910000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.398260090000000,  0.601739910000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.898260090000000,  0.601739910000000,  0.083973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.398260090000000,  0.101739910000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.898260090000000,  0.101739910000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.398260090000000,  0.601739910000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.898260090000000,  0.601739910000000,  0.583973770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.398260090000000,  0.101739910000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.898260090000000,  0.101739910000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.398260090000000,  0.601739910000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.898260090000000,  0.601739910000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.398260090000000,  0.101739910000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.898260090000000,  0.101739910000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.398260090000000,  0.601739910000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.898260090000000,  0.601739910000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.156902710000000,  0.156902710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.656902710000000,  0.156902710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.156902710000000,  0.656902710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.656902710000000,  0.656902710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.156902710000000,  0.156902710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.656902710000000,  0.156902710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.156902710000000,  0.656902710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.656902710000000,  0.656902710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.093097290000000,  0.406902710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.593097290000000,  0.406902710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.093097290000000,  0.906902710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.593097290000000,  0.906902710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.093097290000000,  0.406902710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.593097290000000,  0.406902710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.093097290000000,  0.906902710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.593097290000000,  0.906902710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.406902710000000,  0.093097290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.906902710000000,  0.093097290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.406902710000000,  0.593097290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.906902710000000,  0.593097290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.406902710000000,  0.093097290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.906902710000000,  0.093097290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.406902710000000,  0.593097290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.906902710000000,  0.593097290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.343097290000000,  0.343097290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.843097290000000,  0.343097290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.343097290000000,  0.843097290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.843097290000000,  0.843097290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.343097290000000,  0.343097290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.843097290000000,  0.343097290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.343097290000000,  0.843097290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.843097290000000,  0.843097290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.148260090000000,  0.148260090000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.648260090000000,  0.148260090000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.148260090000000,  0.648260090000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.648260090000000,  0.648260090000000,  0.166026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.148260090000000,  0.148260090000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.648260090000000,  0.148260090000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.148260090000000,  0.648260090000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.648260090000000,  0.648260090000000,  0.666026230000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.101739910000000,  0.398260090000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.601739910000000,  0.398260090000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.101739910000000,  0.898260090000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.601739910000000,  0.898260090000000,  0.416026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.101739910000000,  0.398260090000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.601739910000000,  0.398260090000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.101739910000000,  0.898260090000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.601739910000000,  0.898260090000000,  0.916026230000000 ]    mass: 15.999400    reduced_to: 89  - symbol: Rh # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.164672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.164672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.164672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.164672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.664672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.664672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.664672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.664672605000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 105    coordinates: [  0.250000000000000,  0.250000000000000,  0.414672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 106    coordinates: [  0.750000000000000,  0.250000000000000,  0.414672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 107    coordinates: [  0.250000000000000,  0.750000000000000,  0.414672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 108    coordinates: [  0.750000000000000,  0.750000000000000,  0.414672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 109    coordinates: [  0.250000000000000,  0.250000000000000,  0.914672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 110    coordinates: [  0.750000000000000,  0.250000000000000,  0.914672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 111    coordinates: [  0.250000000000000,  0.750000000000000,  0.914672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.914672605000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.335327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.335327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.335327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.335327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.835327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.835327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.835327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.835327395000000 ]    mass: 102.905500    reduced_to: 113  - symbol: Rh # 121    coordinates: [  0.250000000000000,  0.250000000000000,  0.085327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 122    coordinates: [  0.750000000000000,  0.250000000000000,  0.085327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 123    coordinates: [  0.250000000000000,  0.750000000000000,  0.085327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 124    coordinates: [  0.750000000000000,  0.750000000000000,  0.085327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 125    coordinates: [  0.250000000000000,  0.250000000000000,  0.585327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 126    coordinates: [  0.750000000000000,  0.250000000000000,  0.585327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 127    coordinates: [  0.250000000000000,  0.750000000000000,  0.585327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: Rh # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.585327395000000 ]    mass: 102.905500    reduced_to: 121  - symbol: U  # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 131    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 136    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 129  - symbol: U  # 137    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 138    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 139    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 140    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 141    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 142    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 143    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 137  - symbol: U  # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 137born_effective_charge:- # 1 (O)  - [ -1.538358970000000, -0.967979820000000, -0.039186440000000 ]  - [ -0.967979820000000, -1.538358970000000, -0.039186440000000 ]  - [ -0.172118040000000, -0.172118040000000, -1.217625280000000 ]- # 2 (O)  - [ -1.538358970000000, -0.967979820000000,  0.039186440000000 ]  - [ -0.967979820000000, -1.538358970000000,  0.039186440000000 ]  - [  0.172118040000000,  0.172118040000000, -1.217625280000000 ]- # 3 (O)  - [ -1.538358970000000, -0.967979820000000,  0.039186440000000 ]  - [ -0.967979820000000, -1.538358970000000,  0.039186440000000 ]  - [  0.172118040000000,  0.172118040000000, -1.217625280000000 ]- # 4 (O)  - [ -1.538358970000000,  0.967979820000000, -0.039186440000000 ]  - [  0.967979820000000, -1.538358970000000,  0.039186440000000 ]  - [ -0.172118040000000,  0.172118040000000, -1.217625280000000 ]- # 5 (O)  - [ -1.538358970000000,  0.967979820000000,  0.039186440000000 ]  - [  0.967979820000000, -1.538358970000000, -0.039186440000000 ]  - [  0.172118040000000, -0.172118040000000, -1.217625280000000 ]- # 6 (O)  - [ -1.538358970000000,  0.967979820000000, -0.039186440000000 ]  - [  0.967979820000000, -1.538358970000000,  0.039186440000000 ]  - [ -0.172118040000000,  0.172118040000000, -1.217625280000000 ]- # 7 (O)  - [ -1.836533150000000, -1.611389310000000,  0.000000000000000 ]  - [ -1.611389310000000, -1.836533150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.927591520000000 ]- # 8 (O)  - [ -1.836533150000000,  1.611389310000000,  0.000000000000000 ]  - [  1.611389310000000, -1.836533150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.927591520000000 ]- # 9 (O)  - [ -1.836533150000000,  1.611389310000000,  0.000000000000000 ]  - [  1.611389310000000, -1.836533150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.927591520000000 ]- # 10 (O)  - [ -1.836533150000000, -1.611389310000000,  0.000000000000000 ]  - [ -1.611389310000000, -1.836533150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.927591520000000 ]- # 11 (O)  - [ -1.538358970000000, -0.967979820000000, -0.039186440000000 ]  - [ -0.967979820000000, -1.538358970000000, -0.039186440000000 ]  - [ -0.172118040000000, -0.172118040000000, -1.217625280000000 ]- # 12 (O)  - [ -1.538358970000000,  0.967979820000000,  0.039186440000000 ]  - [  0.967979820000000, -1.538358970000000, -0.039186440000000 ]  - [  0.172118040000000, -0.172118040000000, -1.217625280000000 ]- # 13 (Rh)  - [  1.245794140000000,  0.477178100000000,  0.000000000000000 ]  - [  0.477178100000000,  1.245794140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.407211090000000 ]- # 14 (Rh)  - [  1.245794140000000, -0.477178100000000,  0.000000000000000 ]  - [ -0.477178100000000,  1.245794140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.407211090000000 ]- # 15 (Rh)  - [  1.245794140000000,  0.477178100000000,  0.000000000000000 ]  - [  0.477178100000000,  1.245794140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.407211090000000 ]- # 16 (Rh)  - [  1.245794140000000, -0.477178100000000,  0.000000000000000 ]  - [ -0.477178100000000,  1.245794140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.407211090000000 ]- # 17 (U)  - [  7.334913900000000,  1.195671930000000,  0.000000000000000 ]  - [  1.195671940000000,  7.334913900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.911261990000000 ]- # 18 (U)  - [  7.334913900000000, -1.195671940000000,  0.000000000000000 ]  - [ -1.195671930000000,  7.334913900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.911261990000000 ]dielectric_constant:  - [ 13.402736720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 13.402736720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 12.605372089999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1327488200000000, -0.0943839300000000, -0.0245349000000000 ]  - [   0.0001470900000000, -0.0001514400000000,  0.0002645900000000 ]  - [  -0.0002258200000000, -0.0001542900000000,  0.0001070400000000 ]  - [   0.0008469300000000,  0.0007310900000000,  0.0006724400000000 ]  - [  -0.0000486900000000, -0.0000504600000000,  0.0000034500000000 ]  - [  -0.0000160000000000, -0.0000200900000000,  0.0000103400000000 ]  - [  -0.0000163600000000, -0.0000195500000000,  0.0000168800000000 ]  - [   0.0000010700000000, -0.0000019300000000,  0.0000068500000000 ]  - [   0.0055071700000000,  0.0072977800000000, -0.0008505900000000 ]  - [   0.0013002700000000, -0.0002376200000000, -0.0004728200000000 ]  - [   0.0002037900000000, -0.0002397600000000,  0.0001718900000000 ]  - [   0.0101564100000000,  0.0147247000000000, -0.0048450100000000 ]  - [   0.0000409600000000,  0.0000433300000000, -0.0000012600000000 ]  - [   0.0000168400000000,  0.0000201700000000,  0.0000149600000000 ]  - [   0.0000191600000000,  0.0000197200000000,  0.0000108800000000 ]  - [   0.0000015600000000, -0.0000026700000000,  0.0000155100000000 ]  - [  -0.0020609300000000, -0.0013600200000000,  0.0031612200000000 ]  - [   0.0000968900000000, -0.0000407500000000, -0.0001089300000000 ]  - [   0.0001622300000000, -0.0000418700000000, -0.0002227300000000 ]  - [   0.0005110800000000,  0.0003620400000000, -0.0003079900000000 ]  - [  -0.0002821300000000, -0.0003416100000000, -0.0002298300000000 ]  - [  -0.0000177100000000, -0.0000184300000000,  0.0000643800000000 ]  - [  -0.0000348000000000, -0.0000182700000000,  0.0000247000000000 ]  - [   0.0000317700000000,  0.0000281000000000,  0.0000654000000000 ]  - [   0.0000129900000000, -0.0000769100000000, -0.0002197700000000 ]  - [   0.0001032000000000, -0.0001369800000000,  0.0000633400000000 ]  - [  -0.0000837500000000,  0.0000885900000000, -0.0000878900000000 ]  - [   0.0001580000000000,  0.0000028300000000,  0.0003779600000000 ]  - [   0.0001015700000000, -0.0001262900000000,  0.0000346500000000 ]  - [   0.0000122700000000, -0.0000082700000000,  0.0000736800000000 ]  - [   0.0001556000000000,  0.0002785700000000, -0.0000943400000000 ]  - [  -0.0000833500000000,  0.0001059100000000,  0.0000363900000000 ]  - [   0.0000610500000000,  0.0000103200000000, -0.0002371000000000 ]  - [   0.0000879100000000, -0.0001057200000000, -0.0000678900000000 ]  - [  -0.0001893200000000,  0.0001293300000000, -0.0001766200000000 ]  - [   0.0001264900000000, -0.0002810500000000,  0.0005097300000000 ]  - [  -0.0001888500000000,  0.0001370800000000,  0.0001552800000000 ]  - [   0.0001259300000000, -0.0000008400000000, -0.0000670000000000 ]  - [   0.0000629900000000,  0.0000769500000000,  0.0000658700000000 ]  - [   0.0000896100000000, -0.0000895900000000, -0.0000330900000000 ]  - [   0.0000086500000000, -0.0031982700000000,  0.0026206600000000 ]  - [   0.0001611000000000,  0.0000082700000000,  0.0003091500000000 ]  - [  -0.0000128800000000, -0.0007498100000000, -0.0009248200000000 ]  - [   0.0001675300000000,  0.0000983000000000, -0.0007494500000000 ]  - [  -0.0000033700000000, -0.0000027600000000,  0.0000285400000000 ]  - [   0.0000510700000000, -0.0000349700000000,  0.0000468600000000 ]  - [  -0.0000034600000000, -0.0000156900000000,  0.0000005700000000 ]  - [   0.0000521600000000, -0.0000485000000000,  0.0000448000000000 ]  - [   0.0005333500000000,  0.0004520800000000,  0.0003306900000000 ]  - [  -0.0000590800000000, -0.0000603400000000,  0.0000089400000000 ]  - [  -0.0000763500000000, -0.0000875500000000, -0.0000198200000000 ]  - [  -0.0000417100000000, -0.0000403600000000, -0.0000609200000000 ]  - [  -0.0040186700000000,  0.0007180200000000, -0.0035818400000000 ]  - [   0.0001452100000000,  0.0001349900000000,  0.0000351100000000 ]  - [   0.0000343000000000, -0.0000070000000000,  0.0000495400000000 ]  - [  -0.0004021600000000, -0.0003449500000000,  0.0007219200000000 ]  - [   0.0072147600000000, -0.0042937000000000,  0.0007245100000000 ]  - [   0.0039637900000000,  0.0014438000000000, -0.0017006700000000 ]  - [  -0.0001885400000000, -0.0000701200000000,  0.0000310600000000 ]  - [  -0.0005940200000000,  0.0005984100000000, -0.0002872000000000 ]  - [   0.0000334200000000, -0.0000318500000000,  0.0000465100000000 ]  - [   0.0000004000000000, -0.0000118200000000,  0.0000326100000000 ]  - [  -0.0000042600000000,  0.0000152300000000,  0.0000253500000000 ]  - [   0.0000007900000000,  0.0000054800000000,  0.0000265200000000 ]  - [  -0.0043954800000000,  0.0000845800000000, -0.0018517800000000 ]  - [   0.0001221500000000, -0.0003270800000000,  0.0000077100000000 ]  - [  -0.0018612800000000, -0.0002283900000000,  0.0000436400000000 ]  - [   0.0011729300000000, -0.0010758600000000, -0.0002219700000000 ]  - [  -0.0000440800000000,  0.0000494000000000,  0.0000450900000000 ]  - [   0.0000224900000000, -0.0000156000000000,  0.0000149200000000 ]  - [  -0.0000128300000000,  0.0000089700000000,  0.0000365400000000 ]  - [   0.0000248900000000, -0.0000235200000000,  0.0000186000000000 ]  - [  -0.0001616800000000, -0.0001548300000000,  0.0001626400000000 ]  - [   0.0000996000000000,  0.0001033400000000, -0.0000196200000000 ]  - [   0.0000363900000000,  0.0000710800000000, -0.0000105900000000 ]  - [   0.0001970900000000,  0.0001772900000000, -0.0001288400000000 ]  - [  -0.0016401800000000, -0.0014490200000000, -0.0001838800000000 ]  - [   0.0001755700000000, -0.0000322000000000,  0.0000804200000000 ]  - [  -0.0001537500000000, -0.0001302300000000,  0.0000208400000000 ]  - [   0.0003332200000000,  0.0002053100000000,  0.0011116600000000 ]  - [  -0.0002824800000000, -0.0008631000000000, -0.0002628000000000 ]  - [   0.0001334200000000, -0.0000496600000000, -0.0001688700000000 ]  - [  -0.0000888100000000, -0.0000507200000000, -0.0001502400000000 ]  - [  -0.0006542500000000, -0.0004065900000000, -0.0011870000000000 ]  - [   0.0000062300000000,  0.0000177900000000,  0.0001375600000000 ]  - [   0.0000221500000000,  0.0000257300000000,  0.0000177300000000 ]  - [   0.0000247600000000,  0.0000252700000000,  0.0000469500000000 ]  - [  -0.0000952300000000, -0.0000842500000000,  0.0001201200000000 ]  - [   0.0025273300000000,  0.0007438200000000, -0.0018227000000000 ]  - [   0.0026181800000000,  0.0032133500000000,  0.0014166500000000 ]  - [   0.0000378800000000, -0.0001047500000000, -0.0000312600000000 ]  - [   0.0000321800000000, -0.0000074500000000, -0.0002993500000000 ]  - [  -0.0000174300000000,  0.0000165800000000,  0.0000528500000000 ]  - [  -0.0000168400000000,  0.0000027400000000,  0.0000065000000000 ]  - [  -0.0000367200000000,  0.0000472900000000,  0.0000471600000000 ]  - [  -0.0000374400000000,  0.0000353000000000,  0.0000130900000000 ]  - [   0.0000999100000000,  0.0005825200000000, -0.0000974000000000 ]  - [  -0.0008442700000000, -0.0003411900000000, -0.0001583200000000 ]  - [  -0.0001666400000000,  0.0016876400000000, -0.0005777300000000 ]  - [   0.0010977500000000, -0.0000721100000000,  0.0000429800000000 ]  - [  -0.0001016300000000, -0.0000484000000000,  0.0000711300000000 ]  - [  -0.0000109100000000,  0.0000105500000000,  0.0000151900000000 ]  - [   0.0000020300000000, -0.0000046700000000,  0.0000115200000000 ]  - [   0.0000697700000000,  0.0000926500000000, -0.0001363500000000 ]  - [   0.0432956600000000,  0.0247985200000000, -0.0250669000000000 ]  - [  -0.0007149800000000,  0.0003024000000000, -0.0005202200000000 ]  - [   0.0001118900000000,  0.0002116100000000,  0.0000223600000000 ]  - [   0.0011476900000000,  0.0015596700000000, -0.0020147100000000 ]  - [   0.0000072600000000, -0.0000022000000000, -0.0001580600000000 ]  - 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