# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93c42f3c-7cb0-47e8-9923-c36e3a31b283/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 NaPrTe2 / Fd-3m (227) / materials id 11151](https://mdr.nims.go.jp/datasets/8b281a74-3937-4478-9bca-f29f2db563e3)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.394777830000000,     6.394777830000000 ] # a  - [     6.394777830000000,     0.000000000000000,     6.394777830000000 ] # b  - [     6.394777830000000,     6.394777830000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Te # 5    coordinates: [  0.868282130000000,  0.377239290000000,  0.377239290000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.381717870000000,  0.872760710000000,  0.872760710000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.872760710000000,  0.872760710000000,  0.872760710000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.872760710000000,  0.872760710000000,  0.381717870000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.377239290000000,  0.868282130000000,  0.377239290000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.377239290000000,  0.377239290000000,  0.377239290000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.377239290000000,  0.377239290000000,  0.868282130000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.872760710000000,  0.381717870000000,  0.872760710000000 ]    mass: 127.600000  - symbol: Pr # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650  - symbol: Pr # 14    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650  - symbol: Pr # 15    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [    -0.078188799250278,     0.078188799250278,     0.078188799250278 ] # a*  - [     0.078188799250278,    -0.078188799250278,     0.078188799250278 ] # b*  - [     0.078188799250278,     0.078188799250278,    -0.078188799250278 ] # c*unit_cell:  lattice:  - [    12.789555660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.789555660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.789555660000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 15    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Te # 17    coordinates: [  0.377239290000000,  0.622760710000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.872760710000000,  0.127239290000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.872760710000000,  0.372760710000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.627239290000000,  0.127239290000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.622760710000000,  0.377239290000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.377239290000000,  0.377239290000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.622760710000000,  0.622760710000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.627239290000000,  0.372760710000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.377239290000000,  0.122760710000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 26    coordinates: [  0.872760710000000,  0.627239290000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 27    coordinates: [  0.872760710000000,  0.872760710000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 28    coordinates: [  0.627239290000000,  0.627239290000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 29    coordinates: [  0.622760710000000,  0.877239290000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 30    coordinates: [  0.377239290000000,  0.877239290000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 31    coordinates: [  0.622760710000000,  0.122760710000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 32    coordinates: [  0.627239290000000,  0.872760710000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 33    coordinates: [  0.877239290000000,  0.622760710000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 34    coordinates: [  0.372760710000000,  0.127239290000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 35    coordinates: [  0.372760710000000,  0.372760710000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 36    coordinates: [  0.127239290000000,  0.127239290000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 37    coordinates: [  0.122760710000000,  0.377239290000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 38    coordinates: [  0.877239290000000,  0.377239290000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 39    coordinates: [  0.122760710000000,  0.622760710000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 40    coordinates: [  0.127239290000000,  0.372760710000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 41    coordinates: [  0.877239290000000,  0.122760710000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 42    coordinates: [  0.372760710000000,  0.627239290000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 43    coordinates: [  0.372760710000000,  0.872760710000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 44    coordinates: [  0.127239290000000,  0.627239290000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 45    coordinates: [  0.122760710000000,  0.877239290000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 46    coordinates: [  0.877239290000000,  0.877239290000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 47    coordinates: [  0.122760710000000,  0.122760710000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 48    coordinates: [  0.127239290000000,  0.872760710000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Pr # 49    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 50    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 52  - symbol: Pr # 53    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 54    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 52  - symbol: Pr # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 59    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 60    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 52  - symbol: Pr # 61    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 62    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 63    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 64    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 52supercell:  lattice:  - [    12.789555660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.789555660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.789555660000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 15    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Te # 17    coordinates: [  0.377239290000000,  0.622760710000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.872760710000000,  0.127239290000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.872760710000000,  0.372760710000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.627239290000000,  0.127239290000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.622760710000000,  0.377239290000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.377239290000000,  0.377239290000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.622760710000000,  0.622760710000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.627239290000000,  0.372760710000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.377239290000000,  0.122760710000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 26    coordinates: [  0.872760710000000,  0.627239290000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 27    coordinates: [  0.872760710000000,  0.872760710000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 28    coordinates: [  0.627239290000000,  0.627239290000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 29    coordinates: [  0.622760710000000,  0.877239290000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 30    coordinates: [  0.377239290000000,  0.877239290000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 31    coordinates: [  0.622760710000000,  0.122760710000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 32    coordinates: [  0.627239290000000,  0.872760710000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 33    coordinates: [  0.877239290000000,  0.622760710000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 34    coordinates: [  0.372760710000000,  0.127239290000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 35    coordinates: [  0.372760710000000,  0.372760710000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 36    coordinates: [  0.127239290000000,  0.127239290000000,  0.872760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 37    coordinates: [  0.122760710000000,  0.377239290000000,  0.122760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 38    coordinates: [  0.877239290000000,  0.377239290000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 39    coordinates: [  0.122760710000000,  0.622760710000000,  0.877239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 40    coordinates: [  0.127239290000000,  0.372760710000000,  0.627239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 41    coordinates: [  0.877239290000000,  0.122760710000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 42    coordinates: [  0.372760710000000,  0.627239290000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 43    coordinates: [  0.372760710000000,  0.872760710000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 44    coordinates: [  0.127239290000000,  0.627239290000000,  0.372760710000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 45    coordinates: [  0.122760710000000,  0.877239290000000,  0.622760710000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 46    coordinates: [  0.877239290000000,  0.877239290000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 47    coordinates: [  0.122760710000000,  0.122760710000000,  0.377239290000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 48    coordinates: [  0.127239290000000,  0.872760710000000,  0.127239290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Pr # 49    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 50    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 52  - symbol: Pr # 53    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 54    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 52  - symbol: Pr # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 59    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 60    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 52  - symbol: Pr # 61    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 62    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 63    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 51  - symbol: Pr # 64    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 52displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0133746400000000, -0.0005898300000000, -0.0005898300000000 ]  - [  -0.0000946400000000,  0.0000061600000000,  0.0000061600000000 ]  - [   0.0001295000000000, -0.0005672800000000, -0.0000067600000000 ]  - [   0.0001295000000000, -0.0000067600000000, -0.0005672800000000 ]  - [  -0.0000317900000000, -0.0000019900000000, -0.0000019900000000 ]  - [  -0.0000946300000000,  0.0000066800000000,  0.0000066800000000 ]  - [  -0.0000044000000000, -0.0000207000000000,  0.0000167600000000 ]  - 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