# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cefa904a-3040-41f2-946e-3611223a0bb3/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 BaLa2MnS5 / I4/mcm (140) / materials id 6770](https://mdr.nims.go.jp/datasets/82b0f2b2-8fcc-435e-8036-ba19dc959966)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"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:  - [    -3.896343680000000,     3.896343680000000,     6.634002755000000 ] # a  - [     3.896343680000000,    -3.896343680000000,     6.634002755000000 ] # b  - [     3.896343680000000,     3.896343680000000,    -6.634002755000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.502920670000000,  0.002920670000000,  0.784601760000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.781681090000000,  0.281681090000000,  0.784601760000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.497079330000000,  0.997079330000000,  0.215398240000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.281681090000000,  0.497079330000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.997079330000000,  0.781681090000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.718318910000000,  0.502920670000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.002920670000000,  0.218318910000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.218318910000000,  0.718318910000000,  0.215398240000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Mn # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 54.938045  - symbol: Mn # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 54.938045  - symbol: Ba # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: La # 15    coordinates: [  0.335078770000000,  0.164921230000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.835078770000000,  0.335078770000000,  0.170157540000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.164921230000000,  0.664921230000000,  0.829842460000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.664921230000000,  0.835078770000000,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.128325435604284,     0.075369278317401 ] # a*  - [     0.128325435604284,     0.000000000000000,     0.075369278317401 ] # b*  - [     0.128325435604284,     0.128325435604284,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.792687360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.792687360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.268005510000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.642300880000000,  0.142300880000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.142300880000000,  0.642300880000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.857699120000000,  0.357699120000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.357699120000000,  0.142300880000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.642300880000000,  0.857699120000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.142300880000000,  0.357699120000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.857699120000000,  0.642300880000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.357699120000000,  0.857699120000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.142300880000000,  0.642300880000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.642300880000000,  0.142300880000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 13    coordinates: [  0.357699120000000,  0.857699120000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 14    coordinates: [  0.857699120000000,  0.642300880000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 15    coordinates: [  0.142300880000000,  0.357699120000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 16    coordinates: [  0.642300880000000,  0.857699120000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 17    coordinates: [  0.357699120000000,  0.142300880000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 18    coordinates: [  0.857699120000000,  0.357699120000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: Mn # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 21  - symbol: Mn # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 22  - symbol: Mn # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 21  - symbol: Mn # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 22  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: La # 29    coordinates: [  0.664921230000000,  0.835078770000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 30    coordinates: [  0.835078770000000,  0.335078770000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 30  - symbol: La # 31    coordinates: [  0.164921230000000,  0.664921230000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 32    coordinates: [  0.335078770000000,  0.164921230000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 32  - symbol: La # 33    coordinates: [  0.164921230000000,  0.335078770000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 34    coordinates: [  0.335078770000000,  0.835078770000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 30  - symbol: La # 35    coordinates: [  0.664921230000000,  0.164921230000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 36    coordinates: [  0.835078770000000,  0.664921230000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 32supercell:  lattice:  - [    15.585374720000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.585374720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.268005510000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.321150440000000,  0.071150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.821150440000000,  0.071150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.321150440000000,  0.571150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.821150440000000,  0.571150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.071150440000000,  0.321150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.571150440000000,  0.321150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.071150440000000,  0.821150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.571150440000000,  0.821150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.428849560000000,  0.178849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.928849560000000,  0.178849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.428849560000000,  0.678849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.928849560000000,  0.678849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.178849560000000,  0.071150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.678849560000000,  0.071150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.178849560000000,  0.571150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.678849560000000,  0.571150440000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.321150440000000,  0.428849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.821150440000000,  0.428849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.321150440000000,  0.928849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.821150440000000,  0.928849560000000,  0.139380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.071150440000000,  0.178849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.571150440000000,  0.178849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.071150440000000,  0.678849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.571150440000000,  0.678849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.428849560000000,  0.321150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.928849560000000,  0.321150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.428849560000000,  0.821150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.928849560000000,  0.821150440000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.178849560000000,  0.428849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.678849560000000,  0.428849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.178849560000000,  0.928849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.678849560000000,  0.928849560000000,  0.360619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.071150440000000,  0.321150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.571150440000000,  0.321150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.071150440000000,  0.821150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.571150440000000,  0.821150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.321150440000000,  0.071150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 46    coordinates: [  0.821150440000000,  0.071150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 47    coordinates: [  0.321150440000000,  0.571150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 48    coordinates: [  0.821150440000000,  0.571150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 49    coordinates: [  0.178849560000000,  0.428849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 50    coordinates: [  0.678849560000000,  0.428849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 51    coordinates: [  0.178849560000000,  0.928849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 52    coordinates: [  0.678849560000000,  0.928849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 53    coordinates: [  0.428849560000000,  0.321150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 54    coordinates: [  0.928849560000000,  0.321150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 55    coordinates: [  0.428849560000000,  0.821150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 56    coordinates: [  0.928849560000000,  0.821150440000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 57    coordinates: [  0.071150440000000,  0.178849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 58    coordinates: [  0.571150440000000,  0.178849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 59    coordinates: [  0.071150440000000,  0.678849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 60    coordinates: [  0.571150440000000,  0.678849560000000,  0.639380210000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 61    coordinates: [  0.321150440000000,  0.428849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 62    coordinates: [  0.821150440000000,  0.428849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 63    coordinates: [  0.321150440000000,  0.928849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 64    coordinates: [  0.821150440000000,  0.928849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 65    coordinates: [  0.178849560000000,  0.071150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 66    coordinates: [  0.678849560000000,  0.071150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 67    coordinates: [  0.178849560000000,  0.571150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 68    coordinates: [  0.678849560000000,  0.571150440000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 69    coordinates: [  0.428849560000000,  0.178849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 70    coordinates: [  0.928849560000000,  0.178849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 71    coordinates: [  0.428849560000000,  0.678849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 72    coordinates: [  0.928849560000000,  0.678849560000000,  0.860619790000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Mn # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 85  - symbol: Mn # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 85  - symbol: Mn # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 85  - symbol: Mn # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 85  - symbol: Mn # 89    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 90    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 91    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 92    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 81  - symbol: Mn # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 85  - symbol: Mn # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 85  - symbol: Mn # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 85  - 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