# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d40d8222-14a0-4e75-adfd-478e2987b75c/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 Yb(PrS2)2 / I-42d (122) / materials id 675668](https://mdr.nims.go.jp/datasets/2cd6dca6-c7ab-4cd8-95fb-a5099601ac21)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.218174755000000,     4.218174755000000,     4.236094730000000 ] # a  - [     4.218174755000000,    -4.218174755000000,     4.236094730000000 ] # b  - [     4.218174755000000,     4.218174755000000,    -4.236094730000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Pr # 3    coordinates: [  0.502353120000000,  0.125000000000000,  0.877353120000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.875000000000000,  0.752353120000000,  0.377353120000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.247646880000000,  0.625000000000000,  0.122646880000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.375000000000000,  0.497646880000000,  0.622646880000000 ]    mass: 140.907650  - symbol: S  # 7    coordinates: [  0.973569860000000,  0.371004300000000,  0.247619520000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.121004300000000,  0.223569860000000,  0.747619520000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.274049660000000,  0.026430140000000,  0.397434440000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.123384780000000,  0.725950340000000,  0.752380480000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.626615220000000,  0.878995700000000,  0.102565560000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.628995700000000,  0.876615220000000,  0.602565560000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.776430140000000,  0.524049660000000,  0.897434440000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.475950340000000,  0.373384780000000,  0.252380480000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.118534681240346,     0.118033243321733 ] # a*  - [     0.118534681240346,     0.000000000000000,     0.118033243321733 ] # b*  - [     0.118534681240346,     0.118534681240346,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.436349509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.436349509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.472189459999999 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Pr # 5    coordinates: [  0.250000000000000,  0.627353120000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.627353120000000,  0.750000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.750000000000000,  0.372646880000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.372646880000000,  0.250000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.750000000000000,  0.127353120000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 10    coordinates: [  0.127353120000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 11    coordinates: [  0.250000000000000,  0.872646880000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 12    coordinates: [  0.872646880000000,  0.750000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 8  - symbol: S  # 13    coordinates: [  0.322526980000000,  0.925092540000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.425092540000000,  0.322526980000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.074907460000000,  0.322526980000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.177473020000000,  0.574907460000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.177473020000000,  0.925092540000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.425092540000000,  0.177473020000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.322526980000000,  0.574907460000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.074907460000000,  0.177473020000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.822526980000000,  0.425092540000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.925092540000000,  0.822526980000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.574907460000000,  0.822526980000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.677473020000000,  0.074907460000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.677473020000000,  0.425092540000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.925092540000000,  0.677473020000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 27    coordinates: [  0.822526980000000,  0.074907460000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.574907460000000,  0.677473020000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 20supercell:  lattice:  - [    16.872699019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.872699019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.472189459999999 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Pr # 17    coordinates: [  0.125000000000000,  0.313676560000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 18    coordinates: [  0.625000000000000,  0.313676560000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 19    coordinates: [  0.125000000000000,  0.813676560000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 20    coordinates: [  0.625000000000000,  0.813676560000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 21    coordinates: [  0.313676560000000,  0.375000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 22    coordinates: [  0.813676560000000,  0.375000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 23    coordinates: [  0.313676560000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 24    coordinates: [  0.813676560000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 25    coordinates: [  0.375000000000000,  0.186323440000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 26    coordinates: [  0.875000000000000,  0.186323440000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 27    coordinates: [  0.375000000000000,  0.686323440000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 28    coordinates: [  0.875000000000000,  0.686323440000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 29    coordinates: [  0.186323440000000,  0.125000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 30    coordinates: [  0.686323440000000,  0.125000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 31    coordinates: [  0.186323440000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 32    coordinates: [  0.686323440000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 33    coordinates: [  0.375000000000000,  0.063676560000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 34    coordinates: [  0.875000000000000,  0.063676560000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 35    coordinates: [  0.375000000000000,  0.563676560000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 36    coordinates: [  0.875000000000000,  0.563676560000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 37    coordinates: [  0.063676560000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 38    coordinates: [  0.563676560000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 39    coordinates: [  0.063676560000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 40    coordinates: [  0.563676560000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 21  - symbol: Pr # 41    coordinates: [  0.125000000000000,  0.436323440000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 42    coordinates: [  0.625000000000000,  0.436323440000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 43    coordinates: [  0.125000000000000,  0.936323440000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 44    coordinates: [  0.625000000000000,  0.936323440000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 25  - symbol: Pr # 45    coordinates: [  0.436323440000000,  0.375000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 46    coordinates: [  0.936323440000000,  0.375000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 47    coordinates: [  0.436323440000000,  0.875000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 48    coordinates: [  0.936323440000000,  0.875000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 29  - symbol: S  # 49    coordinates: [  0.161263490000000,  0.462546270000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.661263490000000,  0.462546270000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.161263490000000,  0.962546270000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.661263490000000,  0.962546270000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.212546270000000,  0.161263490000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.712546270000000,  0.161263490000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.212546270000000,  0.661263490000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.712546270000000,  0.661263490000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.037453730000000,  0.161263490000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.537453730000000,  0.161263490000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.037453730000000,  0.661263490000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.537453730000000,  0.661263490000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.088736510000000,  0.287453730000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.588736510000000,  0.287453730000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.088736510000000,  0.787453730000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.588736510000000,  0.787453730000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.088736510000000,  0.462546270000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.588736510000000,  0.462546270000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.088736510000000,  0.962546270000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.588736510000000,  0.962546270000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.212546270000000,  0.088736510000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.712546270000000,  0.088736510000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 71    coordinates: [  0.212546270000000,  0.588736510000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 72    coordinates: [  0.712546270000000,  0.588736510000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 73    coordinates: [  0.161263490000000,  0.287453730000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.661263490000000,  0.287453730000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.161263490000000,  0.787453730000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.661263490000000,  0.787453730000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.037453730000000,  0.088736510000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 78    coordinates: [  0.537453730000000,  0.088736510000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 79    coordinates: [  0.037453730000000,  0.588736510000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 80    coordinates: [  0.537453730000000,  0.588736510000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 81    coordinates: [  0.411263490000000,  0.212546270000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 82    coordinates: [  0.911263490000000,  0.212546270000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 83    coordinates: [  0.411263490000000,  0.712546270000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 84    coordinates: [  0.911263490000000,  0.712546270000000,  0.548477320000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 85    coordinates: [  0.462546270000000,  0.411263490000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 86    coordinates: [  0.962546270000000,  0.411263490000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 87    coordinates: [  0.462546270000000,  0.911263490000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 88    coordinates: [  0.962546270000000,  0.911263490000000,  0.298477320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 89    coordinates: [  0.287453730000000,  0.411263490000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 90    coordinates: [  0.787453730000000,  0.411263490000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 91    coordinates: [  0.287453730000000,  0.911263490000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 92    coordinates: [  0.787453730000000,  0.911263490000000,  0.451522680000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 93    coordinates: [  0.338736510000000,  0.037453730000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 94    coordinates: [  0.838736510000000,  0.037453730000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 95    coordinates: [  0.338736510000000,  0.537453730000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 96    coordinates: [  0.838736510000000,  0.537453730000000,  0.048477320000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 97    coordinates: [  0.338736510000000,  0.212546270000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 98    coordinates: [  0.838736510000000,  0.212546270000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 99    coordinates: [  0.338736510000000,  0.712546270000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 100    coordinates: [  0.838736510000000,  0.712546270000000,  0.201522680000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 101    coordinates: [  0.462546270000000,  0.338736510000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 102    coordinates: [  0.962546270000000,  0.338736510000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 103    coordinates: [  0.462546270000000,  0.838736510000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 104    coordinates: [  0.962546270000000,  0.838736510000000,  0.951522680000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 105    coordinates: [  0.411263490000000,  0.037453730000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 106    coordinates: [  0.911263490000000,  0.037453730000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 107    coordinates: [  0.411263490000000,  0.537453730000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 108    coordinates: [  0.911263490000000,  0.537453730000000,  0.701522680000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 109    coordinates: [  0.287453730000000,  0.338736510000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 110    coordinates: [  0.787453730000000,  0.338736510000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 111    coordinates: [  0.287453730000000,  0.838736510000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 112    coordinates: [  0.787453730000000,  0.838736510000000,  0.798477320000000 ]    mass: 32.065000    reduced_to: 77born_effective_charge:- # 1 (Yb)  - [  2.546165500000000, -0.072374380000000, -0.000000000000000 ]  - [  0.072374380000000,  2.546165500000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.861918470000000 ]- # 2 (Yb)  - [  2.546165500000000,  0.072374380000000,  0.000000000000000 ]  - [ -0.072374380000000,  2.546165500000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.861918470000000 ]- # 3 (Pr)  - [  4.339382780000000, -0.000000000000000,  0.250501360000000 ]  - [  0.000000000000000,  4.004866150000000,  0.000000000000000 ]  - [  0.059622490000000,  0.000000000000000,  3.891852810000000 ]- # 4 (Pr)  - [  4.004866150000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.339382780000000,  0.250501360000000 ]  - [ -0.000000000000000,  0.059622490000000,  3.891852810000000 ]- # 5 (Pr)  - [  4.339382780000000,  0.000000000000000, -0.250501360000000 ]  - [  0.000000000000000,  4.004866150000000, -0.000000000000000 ]  - [ -0.059622490000000, -0.000000000000000,  3.891852810000000 ]- # 6 (Pr)  - [  4.004866150000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.339382780000000, -0.250501360000000 ]  - [  0.000000000000000, -0.059622490000000,  3.891852810000000 ]- # 7 (S)  - [ -2.363641880000000,  0.138673060000000,  0.113921730000000 ]  - [  0.049768660000000, -3.081565330000000, -0.200862430000000 ]  - [ -0.000311920000000, -0.358991240000000, -2.661406020000000 ]- # 8 (S)  - [ -3.081565330000000,  0.049768660000000, -0.200862430000000 ]  - [  0.138673060000000, -2.363641880000000,  0.113921730000000 ]  - [ -0.358991240000000, -0.000311920000000, -2.661406020000000 ]- # 9 (S)  - [ -3.081565330000000, -0.049768660000000, -0.200862430000000 ]  - [ -0.138673060000000, -2.363641880000000, -0.113921730000000 ]  - [ -0.358991240000000,  0.000311920000000, -2.661406020000000 ]- # 10 (S)  - [ -2.363641880000000,  0.138673060000000, -0.113921730000000 ]  - [  0.049768660000000, -3.081565330000000,  0.200862430000000 ]  - [  0.000311920000000,  0.358991240000000, -2.661406020000000 ]- # 11 (S)  - [ -2.363641880000000, -0.138673060000000,  0.113921730000000 ]  - [ -0.049768660000000, -3.081565330000001,  0.200862430000000 ]  - [ -0.000311920000000,  0.358991240000000, -2.661406020000000 ]- # 12 (S)  - [ -3.081565330000000, -0.049768660000000,  0.200862430000000 ]  - [ -0.138673060000000, -2.363641880000000,  0.113921730000000 ]  - [  0.358991240000000, -0.000311920000000, -2.661406020000000 ]- # 13 (S)  - [ -2.363641880000000, -0.138673060000000, -0.113921730000000 ]  - [ -0.049768660000000, -3.081565330000001, -0.200862430000000 ]  - [  0.000311920000000, -0.358991240000000, -2.661406020000000 ]- # 14 (S)  - [ -3.081565330000000,  0.049768660000000,  0.200862430000000 ]  - [  0.138673060000000, -2.363641880000000, -0.113921730000000 ]  - [  0.358991240000000,  0.000311920000000, -2.661406020000000 ]dielectric_constant:  - [  8.653021000000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.653021000000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.660775330000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0574558400000000, -0.0000026600000000,  0.0001078100000000 ]  - [   0.0011688800000000,  0.0000452800000000, -0.0000005800000000 ]  - [  -0.0002748400000000, -0.0000451100000000,  0.0000008800000000 ]  - [   0.0002816900000000,  0.0000001600000000,  0.0000000000000000 ]  - [   0.0017276600000000, -0.0004037900000000,  0.0014995700000000 ]  - [   0.0017258400000000, -0.0004054400000000, -0.0014843700000000 ]  - [   0.0000114200000000,  0.0000402000000000, -0.0000015000000000 ]  - [   0.0000121400000000,  0.0000394800000000,  0.0000013500000000 ]  - [   0.0001982800000000, -0.0003878300000000,  0.0000220700000000 ]  - [   0.0001100200000000,  0.0003874600000000,  0.0001290200000000 ]  - [   0.0001100100000000,  0.0003873800000000, -0.0001295400000000 ]  - [   0.0001995600000000, -0.0003868400000000, -0.0000218800000000 ]  - [  -0.0010994500000000, -0.0004007500000000, -0.0002727400000000 ]  - [   0.0005697900000000,  0.0000399600000000,  0.0000156400000000 ]  - [  -0.0011054700000000, -0.0004081400000000,  0.0002762600000000 ]  - [   0.0005686500000000,  0.0000396600000000, -0.0000153700000000 ]  - [  -0.0008559000000000,  0.0015364500000000, -0.0051604700000000 ]  - [   0.0011978100000000, -0.0002249100000000,  0.0004347100000000 ]  - [  -0.0003885100000000, -0.0002659800000000, -0.0000939300000000 ]  - [   0.0003613000000000,  0.0002051300000000,  0.0000694200000000 ]  - [   0.0030536900000000,  0.0014437700000000, -0.0003301800000000 ]  - [   0.0041571700000000, -0.0070114200000000,  0.0025929700000000 ]  - [   0.0003692700000000, -0.0002860800000000,  0.0000281800000000 ]  - [  -0.0003147400000000,  0.0007782000000000, -0.0001477400000000 ]  - [   0.0011984000000000, -0.0002330700000000, -0.0004359900000000 ]  - [  -0.0008523800000000,  0.0015238900000000,  0.0051094300000000 ]  - [   0.0003613100000000,  0.0001966900000000, -0.0000691500000000 ]  - [  -0.0003880600000000, -0.0002753900000000,  0.0000926500000000 ]  - [   0.0042005900000000, -0.0071011900000000, -0.0026296100000000 ]  - [   0.0030352700000000,  0.0014459000000000,  0.0003316900000000 ]  - [  -0.0003248000000000,  0.0007828800000000,  0.0001489900000000 ]  - [   0.0003613100000000, -0.0002840300000000, -0.0000281800000000 ]  - [   0.0010182200000000, -0.0005967700000000,  0.0002685500000000 ]  - [  -0.0009605000000000,  0.0063816100000000, -0.0020523900000000 ]  - [   0.0005686500000000,  0.0004196400000000, -0.0000114500000000 ]  - [  -0.0001180000000000, -0.0005863200000000, -0.0000283900000000 ]  - [  -0.0021106100000000, -0.0021636400000000,  0.0020956400000000 ]  - [   0.0011788800000000, -0.0000052400000000,  0.0000005800000000 ]  - [  -0.0005511800000000,  0.0002449600000000, -0.0001039900000000 ]  - [   0.0005028400000000, -0.0000283900000000, -0.0000382600000000 ]  - [  -0.0009754800000000,  0.0064073200000000,  0.0020705100000000 ]  - [   0.0010189900000000, -0.0006051600000000, -0.0002674400000000 ]  - [  -0.0001244200000000, -0.0005890900000000,  0.0000277800000000 ]  - [   0.0005679500000000,  0.0004096600000000,  0.0000105600000000 ]  - [   0.0011708200000000, -0.0000053900000000,  0.0000010400000000 ]  - [  -0.0021140600000000, -0.0021651100000000, -0.0021015100000000 ]  - [   0.0004936200000000, -0.0000285000000000,  0.0000384800000000 ]  - [  -0.0005578600000000,  0.0002452300000000,  0.0001026900000000 ]  - [   0.0005090800000000, -0.0017038400000000,  0.0005029800000000 ]  - [  -0.0005347000000000,  0.0004539400000000, -0.0000082000000000 ]  - [   0.0001759200000000,  0.0010232300000000,  0.0003438200000000 ]  - [  -0.0002248100000000, -0.0004797700000000, -0.0000755000000000 ]  - [  -0.0001203300000000,  0.0006217100000000,  0.0001707600000000 ]  - [  -0.0007420000000000, -0.0001002800000000, -0.0003076200000000 ]  - [   0.0000452400000000, -0.0001991100000000,  0.0000745700000000 ]  - [  -0.0001297200000000,  0.0001062600000000, -0.0000417000000000 ]  - [   0.0044124600000000,  0.0002620300000000,  0.0001696900000000 ]  - [  -0.0010374800000000,  0.0000628100000000, -0.0001743500000000 ]  - [   0.0004811500000000,  0.0000222100000000,  0.0000499300000000 ]  - [  -0.0003690300000000, -0.0000424700000000, -0.0000488200000000 ]  - [   0.0034822200000000,  0.0004646600000000,  0.0002699900000000 ]  - [  -0.0008228500000000,  0.0001383900000000, -0.0000208400000000 ]  - [   0.0002479000000000, -0.0000081000000000,  0.0000397200000000 ]  - [  -0.0002344700000000, -0.0000538100000000, -0.0000206300000000 ]  - [   0.0010020100000000, -0.0006663100000000, -0.0004435200000000 ]  - [  -0.0004511200000000,  0.0001055500000000,  0.0000235200000000 ]  - [   0.0003055200000000,  0.0005218700000000, -0.0001744900000000 ]  - [  -0.0004433200000000, -0.0002084500000000,  0.0001029800000000 ]  - [  -0.0000756100000000,  0.0008061200000000, -0.0003151600000000 ]  - [  -0.0007726300000000, -0.0010615100000000,  0.0005143500000000 ]  - [   0.0000293300000000, -0.0003168400000000, -0.0000609600000000 ]  - [  -0.0001773300000000,  0.0002355000000000, -0.0000009000000000 ]  - [   0.0129951200000000,  0.0036585200000000, -0.0025083100000000 ]  - [  -0.0015021200000000,  0.0004644100000000, -0.0001215500000000 ]  - [   0.0001607100000000,  0.0000320600000000, -0.0000263000000000 ]  - [  -0.0001689800000000, -0.0001235300000000,  0.0000010900000000 ]  - [   0.0045118900000000, -0.0032167600000000,  0.0004341500000000 ]  - [  -0.0009477100000000,  0.0000588200000000,  0.0002103500000000 ]  - [   0.0008676200000000,  0.0001766700000000,  0.0000441100000000 ]  - [  -0.0004562100000000,  0.0000493500000000,  0.0000497200000000 ]  - [  -0.0008168000000000,  0.0001710200000000,  0.0000215700000000 ]  - [   0.0034115400000000,  0.0004703900000000, -0.0001623300000000 ]  - [  -0.0002273000000000, -0.0000227000000000,  0.0000219700000000 ]  - [   0.0002547000000000,  0.0000254100000000, -0.0000382100000000 ]  - [  -0.0009155000000000,  0.0000653500000000, -0.0002084300000000 ]  - [   0.0045602000000000, -0.0032108400000000, -0.0004406900000000 ]  - [  -0.0004238500000000,  0.0000562400000000, -0.0000490600000000 ]  - [   0.0008959900000000,  0.0001822000000000, -0.0000424900000000 ]  - [  -0.0008091500000000, -0.0010601600000000, -0.0005170900000000 ]  - [  -0.0001115800000000,  0.0008090500000000,  0.0003121800000000 ]  - [  -0.0002076100000000,  0.0002436200000000,  0.0000001200000000 ]  - [  -0.0000030800000000, -0.0003080700000000,  0.0000590900000000 ]  - [  -0.0005444700000000,  0.0004242200000000,  0.0000097900000000 ]  - [   0.0005003000000000, -0.0017192300000000, -0.0004947500000000 ]  - [  -0.0002324500000000, -0.0005097400000000,  0.0000763400000000 ]  - [   0.0001654500000000,  0.0009859900000000, -0.0003406100000000 ]  - [  -0.0015120800000000,  0.0004921900000000,  0.0001231400000000 ]  - [   0.0121276100000000,  0.0034350500000000,  0.0023542000000000 ]  - [  -0.0001758400000000, -0.0000915500000000, -0.0000022600000000 ]  - [   0.0001529700000000,  0.0000648600000000,  0.0000243600000000 ]  - [  -0.0010043200000000,  0.0000552600000000,  0.0001725200000000 ]  - [   0.0044376100000000,  0.0002598000000000, -0.0001808900000000 ]  - [  -0.0003376100000000, -0.0000494600000000,  0.0000474900000000 ]  - [   0.0005124700000000,  0.0000155900000000, -0.0000507300000000 ]  - [  -0.0004440900000000,  0.0000735700000000, -0.0000234800000000 ]  - [   0.0010060300000000, -0.0006978200000000,  0.0004419900000000 ]  - [  -0.0004371500000000, -0.0002408400000000, -0.0001055400000000 ]  - [   0.0003104200000000,  0.0004931700000000,  0.0001725800000000 ]  - [  -0.0007739000000000, -0.0001065700000000,  0.0003097700000000 ]  - [  -0.0001538200000000,  0.0006121300000000, -0.0001648100000000 ]  - [  -0.0001608000000000,  0.0000990600000000,  0.0000427800000000 ]  - [   0.0000124400000000, -0.0002052000000000, -0.0000732100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0325769700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000558300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000549600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000075200000000 ]  - [   0.0014957800000000, -0.0002745900000000, -0.0007481500000000 ]  - [  -0.0014957800000000,  0.0002745900000000, -0.0007481500000000 ]  - [  -0.0000014600000000,  0.0000156100000000, -0.0000195100000000 ]  - [   0.0000014600000000, -0.0000156100000000, -0.0000195100000000 ]  - [  -0.0000214200000000,  0.0001280600000000,  0.0000147500000000 ]  - [  -0.0001306000000000, -0.0000224500000000,  0.0000155600000000 ]  - [   0.0001306000000000,  0.0000224500000000,  0.0000155600000000 ]  - [   0.0000214200000000, -0.0001280600000000,  0.0000147500000000 ]  - [   0.0002743500000000,  0.0014883500000000, -0.0007412500000000 ]  - [  -0.0000153100000000, -0.0000014100000000, -0.0000193000000000 ]  - [  -0.0002743500000000, -0.0014883500000000, -0.0007412500000000 ]  - [   0.0000153100000000,  0.0000014100000000, -0.0000193000000000 ]  - [  -0.0054046200000000, -0.0024326300000000,  0.0073746600000000 ]  - [   0.0001757100000000,  0.0000309800000000,  0.0000691600000000 ]  - [  -0.0000201600000000,  0.0000341200000000,  0.0000381800000000 ]  - [  -0.0000343200000000,  0.0000225100000000,  0.0000169200000000 ]  - [  -0.0002703500000000, -0.0001141100000000,  0.0004176800000000 ]  - [   0.0024081900000000, -0.0016110400000000, -0.0013971500000000 ]  - [  -0.0000099000000000,  0.0000405300000000,  0.0000078100000000 ]  - [  -0.0000835700000000,  0.0000809600000000, -0.0000488300000000 ]  - [  -0.0001757100000000, -0.0000309800000000,  0.0000691600000000 ]  - [   0.0054046200000000,  0.0024326300000000,  0.0073746600000000 ]  - [   0.0000343200000000, -0.0000225100000000,  0.0000169200000000 ]  - [   0.0000201600000000, -0.0000341200000000,  0.0000381800000000 ]  - [  -0.0024081900000000,  0.0016110400000000, -0.0013971500000000 ]  - [   0.0002703500000000,  0.0001141100000000,  0.0004176800000000 ]  - [   0.0000835700000000, -0.0000809600000000, -0.0000488300000000 ]  - [   0.0000099000000000, -0.0000405300000000,  0.0000078100000000 ]  - [   0.0000801900000000,  0.0000934800000000, -0.0000502400000000 ]  - [  -0.0016000900000000, -0.0023975000000000, -0.0014287700000000 ]  - [   0.0000410600000000,  0.0000180800000000,  0.0000076300000000 ]  - [  -0.0001093000000000,  0.0002713900000000,  0.0004137200000000 ]  - [   0.0024792400000000, -0.0054783600000000,  0.0074227200000000 ]  - [  -0.0000261200000000, -0.0000206500000000,  0.0000375100000000 ]  - [  -0.0000229800000000,  0.0001811600000000,  0.0000654400000000 ]  - [  -0.0000138500000000, -0.0000342100000000,  0.0000166700000000 ]  - [   0.0016000900000000,  0.0023975000000000, -0.0014287700000000 ]  - [  -0.0000801900000000, -0.0000934800000000, -0.0000502400000000 ]  - [   0.0001093000000000, -0.0002713900000000,  0.0004137200000000 ]  - [  -0.0000410600000000, -0.0000180800000000,  0.0000076300000000 ]  - [   0.0000261200000000,  0.0000206500000000,  0.0000375100000000 ]  - [  -0.0024792400000000,  0.0054783600000000,  0.0074227200000000 ]  - [   0.0000138500000000,  0.0000342100000000,  0.0000166700000000 ]  - [   0.0000229800000000, -0.0001811600000000,  0.0000654400000000 ]  - [   0.0001161100000000,  0.0002204500000000,  0.0002564700000000 ]  - [  -0.0000497700000000,  0.0000474100000000, -0.0000551600000000 ]  - [  -0.0000150300000000, -0.0000148700000000,  0.0002375600000000 ]  - [  -0.0000134200000000, -0.0000198400000000,  0.0000000900000000 ]  - 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