# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65fb736b-236f-4490-bdf3-1409dda5557e/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 CsPrS2 / P6_3/mmc (194) / materials id 9037](https://mdr.nims.go.jp/datasets/20555361-4fee-4aa5-97ea-bcfcb71914ca)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.213984210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.106992110000000,     3.649417380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.904273820000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.904851350000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.404851350000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.595148650000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.095148650000000 ]    mass: 32.065000  - symbol: Cs # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Pr # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.237305113205443,     0.137008171201981,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.274016341753708,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.062876181038991 ] # c*unit_cell:  lattice:  - [     4.213984210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.106992110000000,     3.649417380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.904273820000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 8supercell:  lattice:  - [    16.855936839999998,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.427968440000001,    14.597669520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.904273820000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.904851350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.166666667500000,  0.083333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.416666667500000,  0.083333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.666666667500000,  0.083333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.916666667500000,  0.083333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.166666667500000,  0.333333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.416666667500000,  0.333333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.666666667500000,  0.333333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.916666667500000,  0.333333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.166666667500000,  0.583333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.416666667500000,  0.583333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 27    coordinates: [  0.666666667500000,  0.583333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 28    coordinates: [  0.916666667500000,  0.583333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 29    coordinates: [  0.166666667500000,  0.833333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 30    coordinates: [  0.416666667500000,  0.833333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 31    coordinates: [  0.666666667500000,  0.833333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 32    coordinates: [  0.916666667500000,  0.833333332500000,  0.404851350000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 33    coordinates: [  0.083333332500000,  0.166666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.333333332500000,  0.166666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.583333332500000,  0.166666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.833333332500000,  0.166666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.083333332500000,  0.416666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.333333332500000,  0.416666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.583333332500000,  0.416666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.833333332500000,  0.416666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.083333332500000,  0.666666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 42    coordinates: [  0.333333332500000,  0.666666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 43    coordinates: [  0.583333332500000,  0.666666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 44    coordinates: [  0.833333332500000,  0.666666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 45    coordinates: [  0.083333332500000,  0.916666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 46    coordinates: [  0.333333332500000,  0.916666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 47    coordinates: [  0.583333332500000,  0.916666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 48    coordinates: [  0.833333332500000,  0.916666667500000,  0.595148650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 49    coordinates: [  0.166666667500000,  0.083333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.416666667500000,  0.083333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.666666667500000,  0.083333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.916666667500000,  0.083333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.166666667500000,  0.333333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.416666667500000,  0.333333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.666666667500000,  0.333333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.916666667500000,  0.333333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 57    coordinates: [  0.166666667500000,  0.583333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 58    coordinates: [  0.416666667500000,  0.583333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 59    coordinates: [  0.666666667500000,  0.583333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 60    coordinates: [  0.916666667500000,  0.583333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 61    coordinates: [  0.166666667500000,  0.833333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 62    coordinates: [  0.416666667500000,  0.833333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 63    coordinates: [  0.666666667500000,  0.833333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 64    coordinates: [  0.916666667500000,  0.833333332500000,  0.095148650000000 ]    mass: 32.065000    reduced_to: 49  - symbol: Cs # 65    coordinates: [  0.166666667500000,  0.083333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 66    coordinates: [  0.416666667500000,  0.083333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 67    coordinates: [  0.666666667500000,  0.083333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 68    coordinates: [  0.916666667500000,  0.083333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 69    coordinates: [  0.166666667500000,  0.333333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 70    coordinates: [  0.416666667500000,  0.333333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 71    coordinates: [  0.666666667500000,  0.333333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 72    coordinates: [  0.916666667500000,  0.333333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 73    coordinates: [  0.166666667500000,  0.583333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 74    coordinates: [  0.416666667500000,  0.583333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 75    coordinates: [  0.666666667500000,  0.583333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 76    coordinates: [  0.916666667500000,  0.583333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 77    coordinates: [  0.166666667500000,  0.833333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 78    coordinates: [  0.416666667500000,  0.833333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 79    coordinates: [  0.666666667500000,  0.833333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 80    coordinates: [  0.916666667500000,  0.833333332500000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 81    coordinates: [  0.083333332500000,  0.166666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 82    coordinates: [  0.333333332500000,  0.166666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 83    coordinates: [  0.583333332500000,  0.166666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 84    coordinates: [  0.833333332500000,  0.166666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 85    coordinates: [  0.083333332500000,  0.416666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 86    coordinates: [  0.333333332500000,  0.416666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 87    coordinates: [  0.583333332500000,  0.416666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 88    coordinates: [  0.833333332500000,  0.416666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 89    coordinates: [  0.083333332500000,  0.666666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 90    coordinates: [  0.333333332500000,  0.666666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 91    coordinates: [  0.583333332500000,  0.666666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 92    coordinates: [  0.833333332500000,  0.666666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 93    coordinates: [  0.083333332500000,  0.916666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 94    coordinates: [  0.333333332500000,  0.916666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 95    coordinates: [  0.583333332500000,  0.916666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 96    coordinates: [  0.833333332500000,  0.916666667500000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Pr # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 98    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 99    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 100    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 102    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 103    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 104    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 105    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 106    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 107    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 108    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 109    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 110    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 111    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 97  - symbol: Pr # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 114    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 115    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 116    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 117    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 118    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 119    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 120    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 121    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 122    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 123    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 125    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 126    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 127    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113  - symbol: Pr # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 113born_effective_charge:- # 1 (S)  - [ -2.901315780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.901315780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.186488470000000 ]- # 2 (S)  - [ -2.901315780000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.901315780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.186488470000000 ]- # 3 (S)  - [ -2.901315780000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.901315780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.186488470000000 ]- # 4 (S)  - [ -2.901315780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.901315780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.186488470000000 ]- # 5 (Cs)  - [  1.091696650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.091696650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.148157250000000 ]- # 6 (Cs)  - [  1.091696650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.091696650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.148157250000000 ]- # 7 (Pr)  - [  4.710934910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.710934910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.224819700000000 ]- # 8 (Pr)  - [  4.710934910000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.710934910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.224819700000000 ]dielectric_constant:  - 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