# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dabdda63-3b77-4509-aaab-6e2684bb8faf/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 PrIO / P4/nmm (129) / materials id 29254](https://mdr.nims.go.jp/datasets/704d91c8-5291-410d-a997-98ce6af94824)

## 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/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.071142629999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.071142629999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.274769149999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: I  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.672143880000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.327856120000000 ]    mass: 126.904470  - symbol: Pr # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.873387650000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.126612350000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.245631286074593,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.245631286074593,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.107819395159825 ] # c*unit_cell:  lattice:  - [     4.071142630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.071142630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.274769149999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.672143880000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.327856120000000 ]    mass: 126.904470    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.873387650000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.126612350000000 ]    mass: 140.907650    reduced_to: 6supercell:  lattice:  - [    12.213427889999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.213427889999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.549538299999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: I  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.336071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.836071940000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.163928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.663928060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: Pr # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.436693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.936693825000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 91    coordinates: [  0.166666666666667,  0.000000000000000,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 93    coordinates: [  0.833333333333333,  0.000000000000000,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 94    coordinates: [  0.166666666666667,  0.333333333333333,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 95    coordinates: [  0.500000000000000,  0.333333333333333,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 96    coordinates: [  0.833333333333333,  0.333333333333333,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 97    coordinates: [  0.166666666666667,  0.666666666666667,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 98    coordinates: [  0.500000000000000,  0.666666666666667,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 99    coordinates: [  0.833333333333333,  0.666666666666667,  0.063306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91  - symbol: Pr # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.563306175000000 ]    mass: 140.907650    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -2.989213580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.989213580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.198664630000000 ]- # 2 (O)  - [ -2.989213580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.989213580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.198664630000000 ]- # 3 (I)  - [ -1.465370920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.465370920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.821628490000000 ]- # 4 (I)  - [ -1.465370920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.465370920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.821628490000000 ]- # 5 (Pr)  - [  4.454584500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.454584500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.020293120000000 ]- # 6 (Pr)  - [  4.454584500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.454584500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.020293120000000 ]dielectric_constant:  - [  5.240600940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.240600940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.359655540000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1102186800000000,  0.0000000000000000, -0.0011702000000000 ]  - 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