# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/effc1cff-6da4-4d45-a0f6-9aef0abec606/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 RbPO3 / Pnma (62) / materials id 9138](https://mdr.nims.go.jp/datasets/4121565a-6e60-420b-a48b-7995f055f6a8)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.525019689999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.126102360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.924581640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.332387920000000,  0.250000000000000,  0.711865870000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.832387920000000,  0.250000000000000,  0.788134130000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.667612080000000,  0.750000000000000,  0.288134130000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.167612080000000,  0.750000000000000,  0.211865870000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.266979520000000,  0.539190410000000,  0.379892620000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.766979520000000,  0.960809590000000,  0.120107380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.733020480000000,  0.039190410000000,  0.620107380000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.233020480000000,  0.460809590000000,  0.879892620000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.766979520000000,  0.539190410000000,  0.120107380000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.266979520000000,  0.960809590000000,  0.379892620000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.233020480000000,  0.039190410000000,  0.879892620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.733020480000000,  0.460809590000000,  0.620107380000000 ]    mass: 15.999400  - symbol: P  # 13    coordinates: [  0.676453410000000,  0.250000000000000,  0.675202430000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.176453410000000,  0.250000000000000,  0.824797570000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.323546590000000,  0.750000000000000,  0.324797570000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.823546590000000,  0.750000000000000,  0.175202430000000 ]    mass: 30.973762  - symbol: Rb # 17    coordinates: [  0.226907990000000,  0.750000000000000,  0.592442660000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.726907990000000,  0.750000000000000,  0.907557340000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.773092010000000,  0.250000000000000,  0.407557340000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.273092010000000,  0.250000000000000,  0.092442660000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.220993513511098,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.163235927386626,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.077371943468183 ] # c*unit_cell:  lattice:  - [     4.525019690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.126102360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.924581640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.332387920000000,  0.250000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.832387920000000,  0.250000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.667612080000000,  0.750000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.167612080000000,  0.750000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.266979520000000,  0.539190410000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.766979520000000,  0.960809590000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.733020480000000,  0.039190410000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.233020480000000,  0.460809590000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.766979520000000,  0.539190410000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.266979520000000,  0.960809590000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.233020480000000,  0.039190410000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.733020480000000,  0.460809590000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.676453410000000,  0.250000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.176453410000000,  0.250000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.323546590000000,  0.750000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.823546590000000,  0.750000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.226907990000000,  0.750000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.726907990000000,  0.750000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.773092010000000,  0.250000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.273092010000000,  0.250000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 20supercell:  lattice:  - [    13.575059069999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.252204720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.924581640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.110795973333333,  0.125000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.444129306666667,  0.125000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.777462640000000,  0.125000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.110795973333333,  0.625000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.444129306666667,  0.625000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.777462640000000,  0.625000000000000,  0.711865870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.277462640000000,  0.125000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.610795973333333,  0.125000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.944129306666667,  0.125000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.277462640000000,  0.625000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.610795973333333,  0.625000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.944129306666667,  0.625000000000000,  0.788134130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.222537360000000,  0.375000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.555870693333333,  0.375000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.889204026666667,  0.375000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.222537360000000,  0.875000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.555870693333333,  0.875000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.889204026666667,  0.875000000000000,  0.288134130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.055870693333333,  0.375000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.389204026666667,  0.375000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.722537360000000,  0.375000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.055870693333333,  0.875000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.389204026666667,  0.875000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.722537360000000,  0.875000000000000,  0.211865870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.088993173333333,  0.269595205000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.422326506666667,  0.269595205000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.755659840000000,  0.269595205000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.088993173333333,  0.769595205000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.422326506666667,  0.769595205000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.755659840000000,  0.769595205000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.255659840000000,  0.480404795000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.588993173333333,  0.480404795000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.922326506666667,  0.480404795000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.255659840000000,  0.980404795000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.588993173333333,  0.980404795000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.922326506666667,  0.980404795000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.244340160000000,  0.019595205000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.577673493333333,  0.019595205000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.911006826666667,  0.019595205000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.244340160000000,  0.519595205000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.577673493333333,  0.519595205000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.911006826666667,  0.519595205000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.077673493333333,  0.230404795000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.411006826666667,  0.230404795000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.744340160000000,  0.230404795000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.077673493333333,  0.730404795000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.411006826666667,  0.730404795000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.744340160000000,  0.730404795000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.255659840000000,  0.269595205000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.588993173333333,  0.269595205000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.922326506666667,  0.269595205000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.255659840000000,  0.769595205000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.588993173333333,  0.769595205000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.922326506666667,  0.769595205000000,  0.120107380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.088993173333333,  0.480404795000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.422326506666667,  0.480404795000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.755659840000000,  0.480404795000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.088993173333333,  0.980404795000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.422326506666667,  0.980404795000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.755659840000000,  0.980404795000000,  0.379892620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.077673493333333,  0.019595205000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.411006826666667,  0.019595205000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.744340160000000,  0.019595205000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.077673493333333,  0.519595205000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.411006826666667,  0.519595205000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.744340160000000,  0.519595205000000,  0.879892620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.244340160000000,  0.230404795000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.577673493333333,  0.230404795000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.911006826666667,  0.230404795000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.244340160000000,  0.730404795000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 71    coordinates: [  0.577673493333333,  0.730404795000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 72    coordinates: [  0.911006826666667,  0.730404795000000,  0.620107380000000 ]    mass: 15.999400    reduced_to: 67  - symbol: P  # 73    coordinates: [  0.225484470000000,  0.125000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.558817803333333,  0.125000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.892151136666667,  0.125000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.225484470000000,  0.625000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.558817803333333,  0.625000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.892151136666667,  0.625000000000000,  0.675202430000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 79    coordinates: [  0.058817803333333,  0.125000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 80    coordinates: [  0.392151136666667,  0.125000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 81    coordinates: [  0.725484470000000,  0.125000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 82    coordinates: [  0.058817803333333,  0.625000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 83    coordinates: [  0.392151136666667,  0.625000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 84    coordinates: [  0.725484470000000,  0.625000000000000,  0.824797570000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 85    coordinates: [  0.107848863333333,  0.375000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 86    coordinates: [  0.441182196666667,  0.375000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 87    coordinates: [  0.774515530000000,  0.375000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 88    coordinates: [  0.107848863333333,  0.875000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 89    coordinates: [  0.441182196666667,  0.875000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 90    coordinates: [  0.774515530000000,  0.875000000000000,  0.324797570000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 91    coordinates: [  0.274515530000000,  0.375000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 92    coordinates: [  0.607848863333333,  0.375000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 93    coordinates: [  0.941182196666667,  0.375000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 94    coordinates: [  0.274515530000000,  0.875000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 95    coordinates: [  0.607848863333333,  0.875000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 96    coordinates: [  0.941182196666667,  0.875000000000000,  0.175202430000000 ]    mass: 30.973762    reduced_to: 91  - symbol: Rb # 97    coordinates: [  0.075635996666667,  0.375000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 98    coordinates: [  0.408969330000000,  0.375000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 99    coordinates: [  0.742302663333333,  0.375000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 100    coordinates: [  0.075635996666667,  0.875000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 101    coordinates: [  0.408969330000000,  0.875000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 102    coordinates: [  0.742302663333333,  0.875000000000000,  0.592442660000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 103    coordinates: [  0.242302663333333,  0.375000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 104    coordinates: [  0.575635996666667,  0.375000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 105    coordinates: [  0.908969330000000,  0.375000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 106    coordinates: [  0.242302663333333,  0.875000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 107    coordinates: [  0.575635996666667,  0.875000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 108    coordinates: [  0.908969330000000,  0.875000000000000,  0.907557340000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 109    coordinates: [  0.257697336666667,  0.125000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 110    coordinates: [  0.591030670000000,  0.125000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 111    coordinates: [  0.924364003333333,  0.125000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 112    coordinates: [  0.257697336666667,  0.625000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 113    coordinates: [  0.591030670000000,  0.625000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 114    coordinates: [  0.924364003333333,  0.625000000000000,  0.407557340000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 115    coordinates: [  0.091030670000000,  0.125000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 115  - symbol: Rb # 116    coordinates: [  0.424364003333333,  0.125000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 115  - symbol: Rb # 117    coordinates: [  0.757697336666667,  0.125000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 115  - symbol: Rb # 118    coordinates: [  0.091030670000000,  0.625000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 115  - symbol: Rb # 119    coordinates: [  0.424364003333333,  0.625000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 115  - symbol: Rb # 120    coordinates: [  0.757697336666667,  0.625000000000000,  0.092442660000000 ]    mass: 85.467800    reduced_to: 115born_effective_charge:- # 1 (O)  - [ -2.531067250000000,  0.000000000000000,  1.150512680000000 ]  - [  0.000000000000000, -0.811598670000000,  0.000000000000000 ]  - [  0.910169570000000,  0.000000000000000, -1.798158710000000 ]- # 2 (O)  - [ -2.531067250000000,  0.000000000000000, -1.150512680000000 ]  - [  0.000000000000000, -0.811598670000000,  0.000000000000000 ]  - [ -0.910169570000000,  0.000000000000000, -1.798158710000000 ]- # 3 (O)  - [ -2.531067250000000,  0.000000000000000,  1.150512680000000 ]  - [  0.000000000000000, -0.811598670000000,  0.000000000000000 ]  - [  0.910169570000000,  0.000000000000000, -1.798158710000000 ]- # 4 (O)  - [ -2.531067250000000,  0.000000000000000, -1.150512680000000 ]  - [  0.000000000000000, -0.811598670000000,  0.000000000000000 ]  - [ -0.910169570000000,  0.000000000000000, -1.798158710000000 ]- # 5 (O)  - [ -1.161978840000000, -0.075125160000000, -0.013340190000000 ]  - [ -0.081381460000000, -1.649810570000000,  0.277761340000000 ]  - [  0.130604560000000,  0.370647830000000, -1.279155400000000 ]- # 6 (O)  - [ -1.161978840000000,  0.075125160000000,  0.013340190000000 ]  - [  0.081381460000000, -1.649810570000001,  0.277761340000000 ]  - [ -0.130604560000000,  0.370647830000000, -1.279155400000000 ]- # 7 (O)  - [ -1.161978840000000,  0.075125160000000, -0.013340190000000 ]  - [  0.081381460000000, -1.649810570000001, -0.277761340000000 ]  - [  0.130604560000000, -0.370647830000000, -1.279155400000000 ]- # 8 (O)  - [ -1.161978840000000, -0.075125160000000,  0.013340190000000 ]  - [ -0.081381460000000, -1.649810570000001, -0.277761340000000 ]  - [ -0.130604560000000, -0.370647830000000, -1.279155400000000 ]- # 9 (O)  - [ -1.161978840000000, -0.075125160000000,  0.013340190000000 ]  - [ -0.081381460000000, -1.649810570000001, -0.277761340000000 ]  - [ -0.130604560000000, -0.370647830000000, -1.279155400000000 ]- # 10 (O)  - [ -1.161978840000000,  0.075125160000000, -0.013340190000000 ]  - [  0.081381460000000, -1.649810570000001, -0.277761340000000 ]  - [  0.130604560000000, -0.370647830000000, -1.279155400000000 ]- # 11 (O)  - [ -1.161978840000000,  0.075125160000000,  0.013340190000000 ]  - [  0.081381460000000, -1.649810570000001,  0.277761340000000 ]  - [ -0.130604560000000,  0.370647830000000, -1.279155400000000 ]- # 12 (O)  - [ -1.161978840000000, -0.075125160000000, -0.013340190000000 ]  - [ -0.081381460000000, -1.649810570000001,  0.277761340000000 ]  - [  0.130604560000000,  0.370647830000000, -1.279155400000000 ]- # 13 (P)  - [  3.607501470000000,  0.000000000000000,  0.369826430000000 ]  - [  0.000000000000000,  2.790830780000000,  0.000000000000000 ]  - [ -0.510821850000000,  0.000000000000000,  3.182974800000000 ]- # 14 (P)  - [  3.607501470000000,  0.000000000000000, -0.369826430000000 ]  - [  0.000000000000000,  2.790830780000000,  0.000000000000000 ]  - [  0.510821850000000,  0.000000000000000,  3.182974800000000 ]- # 15 (P)  - [  3.607501470000000,  0.000000000000000,  0.369826430000000 ]  - [  0.000000000000000,  2.790830780000000,  0.000000000000000 ]  - [ -0.510821850000000,  0.000000000000000,  3.182974800000000 ]- # 16 (P)  - [  3.607501470000000,  0.000000000000000, -0.369826430000000 ]  - [  0.000000000000000,  2.790830780000000,  0.000000000000000 ]  - [  0.510821850000000,  0.000000000000000,  3.182974800000000 ]- # 17 (Rb)  - [  1.247523450000000,  0.000000000000000, -0.001529680000000 ]  - [  0.000000000000000,  1.320389020000000,  0.000000000000000 ]  - [ -0.019956820000000,  0.000000000000000,  1.173494710000000 ]- # 18 (Rb)  - [  1.247523450000000,  0.000000000000000,  0.001529680000000 ]  - [  0.000000000000000,  1.320389020000000,  0.000000000000000 ]  - [  0.019956820000000,  0.000000000000000,  1.173494710000000 ]- # 19 (Rb)  - [  1.247523450000000,  0.000000000000000, -0.001529680000000 ]  - [  0.000000000000000,  1.320389020000000,  0.000000000000000 ]  - [ -0.019956820000000,  0.000000000000000,  1.173494710000000 ]- # 20 (Rb)  - [  1.247523450000000,  0.000000000000000,  0.001529680000000 ]  - [  0.000000000000000,  1.320389020000000,  0.000000000000000 ]  - [  0.019956820000000,  0.000000000000000,  1.173494710000000 ]dielectric_constant:  - [  2.347017440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.299922340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.285445340000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3208696400000000,  0.0000000000000000,  0.1478620100000000 ]  - [   0.0088667800000000,  0.0000000000000000, -0.0023712800000000 ]  - [   0.0088385100000000,  0.0000000000000000, -0.0012991600000000 ]  - [  -0.0010270800000000,  0.0000000000000000,  0.0013634500000000 ]  - [   0.0013325700000000,  0.0000000000000000, -0.0000925700000000 ]  - [   0.0013366900000000,  0.0000000000000000, -0.0003237500000000 ]  - [   0.0447315600000000,  0.0000000000000000,  0.0193942100000000 ]  - [   0.0066387000000000,  0.0000000000000000,  0.0027391700000000 ]  - [   0.0437688300000000,  0.0000000000000000, -0.0125222400000000 ]  - [   0.0005434900000000,  0.0000000000000000,  0.0006850500000000 ]  - [   0.0021452000000000,  0.0000000000000000,  0.0012349200000000 ]  - [   0.0005491300000000,  0.0000000000000000,  0.0004447100000000 ]  - [  -0.0014769400000000,  0.0001468700000000, -0.0000653200000000 ]  - [   0.0003819800000000,  0.0001714700000000, -0.0006699600000000 ]  - [  -0.0005014300000000, -0.0002321900000000, -0.0003344100000000 ]  - [  -0.0014769400000000, -0.0001468700000000, -0.0000653200000000 ]  - [   0.0003819800000000, -0.0001714700000000, -0.0006699600000000 ]  - [  -0.0005014300000000,  0.0002321900000000, -0.0003344100000000 ]  - [  -0.0019876800000000, -0.0001053900000000, -0.0014977200000000 ]  - [  -0.0014227000000000,  0.0001343400000000, -0.0010992200000000 ]  - [   0.0001187700000000, -0.0000854200000000,  0.0001507100000000 ]  - [  -0.0019876800000000,  0.0001053900000000, -0.0014977200000000 ]  - [  -0.0014227000000000, -0.0001343400000000, -0.0010992200000000 ]  - [   0.0001187700000000,  0.0000854200000000,  0.0001507100000000 ]  - [  -0.0009466900000000,  0.0003364700000000,  0.0000165600000000 ]  - [   0.0010442900000000,  0.0007589200000000, -0.0005034200000000 ]  - [   0.0007652100000000, -0.0003204900000000,  0.0009575900000000 ]  - [  -0.0002382500000000, -0.0002037000000000,  0.0004317000000000 ]  - [   0.0004968300000000, -0.0004418700000000, -0.0000164500000000 ]  - [   0.0005472400000000,  0.0001468900000000,  0.0007407700000000 ]  - [  -0.0001076200000000,  0.0002007500000000, -0.0008758700000000 ]  - [   0.0006355000000000,  0.0001576500000000, -0.0007382000000000 ]  - [   0.0000915300000000, -0.0002443000000000, -0.0011946800000000 ]  - [  -0.0005983200000000,  0.0003217300000000, -0.0010236200000000 ]  - [   0.0008773100000000,  0.0000880100000000, -0.0007171000000000 ]  - [   0.0003285500000000,  0.0009018600000000, -0.0017075600000000 ]  - [   0.0198868800000000, -0.0125563100000000, -0.0155428500000000 ]  - [   0.0022389200000000, -0.0004476000000000, -0.0007937100000000 ]  - [   0.0036068700000000,  0.0028830300000000,  0.0041251900000000 ]  - [  -0.0010626300000000,  0.0006142700000000, -0.0002404800000000 ]  - [   0.0006107100000000,  0.0001459500000000, -0.0004281000000000 ]  - [  -0.0003496000000000, -0.0002968600000000, -0.0004790100000000 ]  - [  -0.0067475400000000, -0.0065178600000000, -0.0137434100000000 ]  - [   0.0035537200000000,  0.0028857100000000,  0.0038586600000000 ]  - [   0.0024517700000000, -0.0004088200000000, -0.0001871100000000 ]  - [  -0.0008457100000000,  0.0005916800000000,  0.0010286300000000 ]  - [  -0.0002500800000000,  0.0000128800000000,  0.0008915700000000 ]  - [   0.0004977500000000,  0.0004153900000000,  0.0007989300000000 ]  - [  -0.0005983200000000, -0.0003217300000000, -0.0010236200000000 ]  - [   0.0008773100000000, -0.0000880100000000, -0.0007171000000000 ]  - [   0.0003285500000000, -0.0009018600000000, -0.0017075600000000 ]  - [  -0.0001076200000000, -0.0002007500000000, -0.0008758700000000 ]  - [   0.0006355000000000, -0.0001576500000000, -0.0007382000000000 ]  - [   0.0000915300000000,  0.0002443000000000, -0.0011946800000000 ]  - [  -0.0002382500000000,  0.0002037000000000,  0.0004317000000000 ]  - [   0.0004968300000000,  0.0004418700000000, -0.0000164500000000 ]  - [   0.0005472400000000, -0.0001468900000000,  0.0007407700000000 ]  - [  -0.0009466900000000, -0.0003364700000000,  0.0000165600000000 ]  - [   0.0010442900000000, -0.0007589200000000, -0.0005034200000000 ]  - [   0.0007652100000000,  0.0003204900000000,  0.0009575900000000 ]  - [  -0.0067475400000000,  0.0065178600000000, -0.0137434100000000 ]  - [   0.0035537200000000, -0.0028857100000000,  0.0038586600000000 ]  - [   0.0024517700000000,  0.0004088200000000, -0.0001871100000000 ]  - [  -0.0008457100000000, -0.0005916800000000,  0.0010286300000000 ]  - [  -0.0002500800000000, -0.0000128800000000,  0.0008915700000000 ]  - [   0.0004977500000000, -0.0004153900000000,  0.0007989300000000 ]  - [   0.0198868800000000,  0.0125563100000000, -0.0155428500000000 ]  - [   0.0022389200000000,  0.0004476000000000, -0.0007937100000000 ]  - [   0.0036068700000000, -0.0028830300000000,  0.0041251900000000 ]  - [  -0.0010626300000000, -0.0006142700000000, -0.0002404800000000 ]  - [   0.0006107100000000, -0.0001459500000000, -0.0004281000000000 ]  - [  -0.0003496000000000,  0.0002968600000000, -0.0004790100000000 ]  - [   0.1534049500000000,  0.0000000000000000, -0.0454167900000000 ]  - [  -0.0116865200000000,  0.0000000000000000, -0.0001234900000000 ]  - [  -0.0194423400000000,  0.0000000000000000, -0.0198658700000000 ]  - [   0.0000114400000000,  0.0000000000000000, -0.0013754300000000 ]  - [  -0.0034096400000000,  0.0000000000000000, -0.0004324300000000 ]  - [  -0.0025534000000000,  0.0000000000000000,  0.0005811300000000 ]  - [   0.0589996200000000,  0.0000000000000000, -0.0384218000000000 ]  - [  -0.0221372400000000,  0.0000000000000000, -0.0074141900000000 ]  - [  -0.0125282900000000,  0.0000000000000000,  0.0022110000000000 ]  - [  -0.0009757000000000,  0.0000000000000000, -0.0023914400000000 ]  - [  -0.0021297700000000,  0.0000000000000000, -0.0008178800000000 ]  - [  -0.0038222100000000,  0.0000000000000000, -0.0012071100000000 ]  - [   0.0037043800000000, -0.0006030900000000,  0.0009258100000000 ]  - [   0.0010752600000000, -0.0011418400000000,  0.0014417500000000 ]  - [   0.0012712000000000,  0.0004867400000000, -0.0009149900000000 ]  - [   0.0037043800000000,  0.0006030900000000,  0.0009258100000000 ]  - [   0.0010752600000000,  0.0011418400000000,  0.0014417500000000 ]  - [   0.0012712000000000, -0.0004867400000000, -0.0009149900000000 ]  - [   0.0031162900000000,  0.0000626900000000,  0.0014381800000000 ]  - [   0.0006501900000000, -0.0000374000000000,  0.0010250600000000 ]  - [   0.0030998500000000,  0.0011294000000000,  0.0022454600000000 ]  - [   0.0031162900000000, -0.0000626900000000,  0.0014381800000000 ]  - [   0.0006501900000000,  0.0000374000000000,  0.0010250600000000 ]  - [   0.0030998500000000, -0.0011294000000000,  0.0022454600000000 ]  - [   0.0031735800000000,  0.0003243700000000, -0.0003677400000000 ]  - [  -0.0023992200000000, -0.0020264600000000,  0.0010882800000000 ]  - [  -0.0017164200000000,  0.0007655300000000,  0.0002577600000000 ]  - [   0.0031735800000000, -0.0003243700000000, -0.0003677400000000 ]  - [  -0.0023992200000000,  0.0020264600000000,  0.0010882800000000 ]  - [  -0.0017164200000000, -0.0007655300000000,  0.0002577600000000 ]  - [   0.0019871900000000, -0.0002364500000000, -0.0015600000000000 ]  - [  -0.0016388500000000, -0.0002355100000000, -0.0008026400000000 ]  - [  -0.0013941200000000,  0.0021622000000000,  0.0002323000000000 ]  - [   0.0019871900000000,  0.0002364500000000, -0.0015600000000000 ]  - [  -0.0016388500000000,  0.0002355100000000, -0.0008026400000000 ]  - [  -0.0013941200000000, -0.0021622000000000,  0.0002323000000000 ]  - [   0.0009364100000000,  0.0000000000000000,  0.0027793100000000 ]  - [  -0.0007351700000000,  0.0000000000000000, -0.0003980800000000 ]  - [   0.0008398800000000,  0.0000000000000000, -0.0018534600000000 ]  - [   0.0007189400000000,  0.0000000000000000, -0.0003296600000000 ]  - [  -0.0001953800000000,  0.0000000000000000, -0.0005283100000000 ]  - [   0.0005571800000000,  0.0000000000000000, -0.0006814400000000 ]  - [   0.0014139800000000,  0.0000000000000000,  0.0027864400000000 ]  - [   0.0002374300000000,  0.0000000000000000, -0.0000633900000000 ]  - [  -0.0004894900000000,  0.0000000000000000,  0.0012952600000000 ]  - [   0.0008104300000000,  0.0000000000000000,  0.0008574100000000 ]  - [   0.0003087000000000,  0.0000000000000000,  0.0006241600000000 ]  - [  -0.0000444700000000,  0.0000000000000000,  0.0007687700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.3105415700000000,  0.0000000000000000, -0.1461796900000000 ]  - [  -0.0071609400000000,  0.0000000000000000,  0.0018726300000000 ]  - [  -0.0071896700000000,  0.0000000000000000,  0.0008214900000000 ]  - [   0.0026419100000000,  0.0000000000000000, -0.0018093300000000 ]  - [   0.0002962800000000,  0.0000000000000000, -0.0003715600000000 ]  - [   0.0002990000000000,  0.0000000000000000, -0.0001425800000000 ]  - [  -0.0420559100000000,  0.0000000000000000, -0.0184464500000000 ]  - [  -0.0049708100000000,  0.0000000000000000, -0.0022544100000000 ]  - [  -0.0430170700000000,  0.0000000000000000,  0.0135126700000000 ]  - [   0.0010812400000000,  0.0000000000000000, -0.0002143500000000 ]  - [  -0.0005054200000000,  0.0000000000000000, -0.0007578700000000 ]  - [   0.0010868500000000,  0.0000000000000000,  0.0000308900000000 ]  - [  -0.0001569300000000, -0.0001459200000000,  0.0005260900000000 ]  - [  -0.0020030300000000, -0.0001695800000000,  0.0011307600000000 ]  - [  -0.0011183400000000,  0.0002292300000000,  0.0007882300000000 ]  - [  -0.0001569300000000,  0.0001459200000000,  0.0005260900000000 ]  - [  -0.0020030300000000,  0.0001695800000000,  0.0011307600000000 ]  - [  -0.0011183400000000, -0.0002292300000000,  0.0007882300000000 ]  - [   0.0003489500000000,  0.0001030300000000,  0.0010167600000000 ]  - [  -0.0002170200000000, -0.0001337900000000,  0.0006203500000000 ]  - [  -0.0017400800000000,  0.0000852000000000, -0.0006160900000000 ]  - 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