# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dd4df6b-dd14-4928-89cf-1af53fe5e698/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 Sr(AlS2)2 / Fddd (70) / materials id 14424](https://mdr.nims.go.jp/datasets/22e42569-bd2f-4b00-bbeb-418a307111ac)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -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,    10.159591335000000,    10.372244585000001 ] # a  - [     6.045222895000000,     0.000000000000000,    10.372244585000001 ] # b  - [     6.045222895000000,    10.159591335000000,     0.000000000000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.014688950000000,  0.734345670000000,  0.259871810000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.991093570000000,  0.259871810000000,  0.734345670000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.259871810000000,  0.991093570000000,  0.014688950000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.734345670000000,  0.014688950000000,  0.991093570000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.235311050000000,  0.515654330000000,  0.990128190000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.258906430000000,  0.990128190000000,  0.515654330000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.990128190000000,  0.258906430000000,  0.235311050000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.515654330000000,  0.235311050000000,  0.258906430000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.155838650000000,  0.594447830000000,  0.487781070000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.761932450000000,  0.487781070000000,  0.594447830000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.487781070000000,  0.761932450000000,  0.155838650000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.594447830000000,  0.155838650000000,  0.761932450000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.094161350000000,  0.655552170000000,  0.762218930000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.488067550000000,  0.762218930000000,  0.655552170000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.762218930000000,  0.488067550000000,  0.094161350000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.655552170000000,  0.094161350000000,  0.488067550000000 ]    mass: 26.981539  - symbol: S  # 17    coordinates: [  0.438542270000000,  0.313099610000000,  0.965988090000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.282370030000000,  0.965988090000000,  0.313099610000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.965988090000000,  0.282370030000000,  0.438542270000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.313099610000000,  0.438542270000000,  0.282370030000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.811457730000000,  0.936900390000000,  0.284011910000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.967629970000000,  0.284011910000000,  0.936900390000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.284011910000000,  0.967629970000000,  0.811457730000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.936900390000000,  0.811457730000000,  0.967629970000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.041160480000000,  0.043925840000000,  0.708108460000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.206805220000000,  0.708108460000000,  0.043925840000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.708108460000000,  0.206805220000000,  0.041160480000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.043925840000000,  0.041160480000000,  0.206805220000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.208839520000000,  0.206074160000000,  0.541891540000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.043194780000000,  0.541891540000000,  0.206074160000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.541891540000000,  0.043194780000000,  0.208839520000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.206074160000000,  0.208839520000000,  0.043194780000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.541314610000000,  0.542900490000000,  0.708624330000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.207160570000000,  0.708624330000000,  0.542900490000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.708624330000000,  0.207160570000000,  0.541314610000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.542900490000000,  0.541314610000000,  0.207160570000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.708685390000000,  0.707099510000000,  0.541375670000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.042839430000000,  0.541375670000000,  0.707099510000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.541375670000000,  0.042839430000000,  0.708685390000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.707099510000000,  0.708685390000000,  0.042839430000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.773209590000000,  0.975126030000000,  0.786737710000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.464926670000000,  0.786737710000000,  0.975126030000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.786737710000000,  0.464926670000000,  0.773209590000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.975126030000000,  0.773209590000000,  0.464926670000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.476790410000000,  0.274873970000000,  0.463262290000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.785073330000000,  0.463262290000000,  0.274873970000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.463262290000000,  0.785073330000000,  0.476790410000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.274873970000000,  0.476790410000000,  0.785073330000000 ]    mass: 32.065000  - symbol: Sr # 49    coordinates: [  0.998439210000000,  0.998439210000000,  0.501560790000000 ]    mass: 87.620000  - symbol: Sr # 50    coordinates: [  0.501560790000000,  0.501560790000000,  0.998439210000000 ]    mass: 87.620000  - symbol: Sr # 51    coordinates: [  0.251560790000000,  0.251560790000000,  0.748439210000000 ]    mass: 87.620000  - symbol: Sr # 52    coordinates: [  0.748439210000000,  0.748439210000000,  0.251560790000000 ]    mass: 87.620000  - symbol: Sr # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.082709936206579,     0.049214577979873,     0.048205573625123 ] # a*  - [     0.082709936206579,    -0.049214577979873,     0.048205573625123 ] # b*  - [     0.082709936206579,     0.049214577979873,    -0.048205573625123 ] # c*unit_cell:  lattice:  - [    12.090445790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.319182670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.744489170000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.997108740000000,  0.137280380000000,  0.874517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.497108740000000,  0.862719620000000,  0.625482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.502891260000000,  0.137280380000000,  0.625482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.502891260000000,  0.362719620000000,  0.874517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.252891260000000,  0.112719620000000,  0.375482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.752891260000000,  0.387280380000000,  0.624517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.747108740000000,  0.112719620000000,  0.624517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.747108740000000,  0.887280380000000,  0.375482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.041114450000000,  0.821809860000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.041114450000000,  0.178190140000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.458885550000000,  0.321809860000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.958885550000000,  0.178190140000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.208885550000000,  0.428190140000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.208885550000000,  0.071809860000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.791114450000000,  0.928190140000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.291114450000000,  0.071809860000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.997108740000000,  0.637280380000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 18    coordinates: [  0.497108740000000,  0.362719620000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 19    coordinates: [  0.502891260000000,  0.637280380000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 20    coordinates: [  0.502891260000000,  0.862719620000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 21    coordinates: [  0.252891260000000,  0.612719620000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 22    coordinates: [  0.752891260000000,  0.887280380000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 23    coordinates: [  0.747108740000000,  0.612719620000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 24    coordinates: [  0.747108740000000,  0.387280380000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 25    coordinates: [  0.041114450000000,  0.321809860000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 26    coordinates: [  0.041114450000000,  0.678190140000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 27    coordinates: [  0.458885550000000,  0.821809860000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 28    coordinates: [  0.958885550000000,  0.678190140000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 29    coordinates: [  0.208885550000000,  0.928190140000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 30    coordinates: [  0.208885550000000,  0.571809860000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 31    coordinates: [  0.791114450000000,  0.428190140000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 32    coordinates: [  0.291114450000000,  0.571809860000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 33    coordinates: [  0.497108740000000,  0.137280380000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 34    coordinates: [  0.997108740000000,  0.862719620000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 35    coordinates: [  0.002891260000000,  0.137280380000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 36    coordinates: [  0.002891260000000,  0.362719620000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 37    coordinates: [  0.752891260000000,  0.112719620000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 38    coordinates: [  0.252891260000000,  0.387280380000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 39    coordinates: [  0.247108740000000,  0.112719620000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 40    coordinates: [  0.247108740000000,  0.887280380000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 41    coordinates: [  0.541114450000000,  0.821809860000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 42    coordinates: [  0.541114450000000,  0.178190140000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 43    coordinates: [  0.958885550000000,  0.321809860000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 44    coordinates: [  0.458885550000000,  0.178190140000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 45    coordinates: [  0.708885550000000,  0.428190140000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 46    coordinates: [  0.708885550000000,  0.071809860000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 47    coordinates: [  0.291114450000000,  0.928190140000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 48    coordinates: [  0.791114450000000,  0.071809860000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 49    coordinates: [  0.497108740000000,  0.637280380000000,  0.874517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 50    coordinates: [  0.997108740000000,  0.362719620000000,  0.625482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 51    coordinates: [  0.002891260000000,  0.637280380000000,  0.625482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 52    coordinates: [  0.002891260000000,  0.862719620000000,  0.874517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 53    coordinates: [  0.752891260000000,  0.612719620000000,  0.375482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 54    coordinates: [  0.252891260000000,  0.887280380000000,  0.624517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 55    coordinates: [  0.247108740000000,  0.612719620000000,  0.624517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 56    coordinates: [  0.247108740000000,  0.387280380000000,  0.375482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 57    coordinates: [  0.541114450000000,  0.321809860000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 58    coordinates: [  0.541114450000000,  0.678190140000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 59    coordinates: [  0.958885550000000,  0.821809860000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 60    coordinates: [  0.458885550000000,  0.678190140000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 61    coordinates: [  0.708885550000000,  0.928190140000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 62    coordinates: [  0.708885550000000,  0.571809860000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 63    coordinates: [  0.291114450000000,  0.428190140000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 64    coordinates: [  0.791114450000000,  0.571809860000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: S  # 65    coordinates: [  0.139543850000000,  0.202265180000000,  0.375820940000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.639543850000000,  0.297734820000000,  0.624179060000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.860456150000000,  0.202265180000000,  0.624179060000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.860456150000000,  0.797734820000000,  0.375820940000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.110456150000000,  0.047734820000000,  0.874179060000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.610456150000000,  0.952265180000000,  0.625820940000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.389543850000000,  0.047734820000000,  0.625820940000000 ]    mass: 32.065000    reduced_to: 71  - symbol: S  # 72    coordinates: [  0.389543850000000,  0.452265180000000,  0.874179060000000 ]    mass: 32.065000    reduced_to: 72  - symbol: S  # 73    coordinates: [  0.876017150000000,  0.374634470000000,  0.542543160000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.376017150000000,  0.125365530000000,  0.457456840000000 ]    mass: 32.065000    reduced_to: 74  - symbol: S  # 75    coordinates: [  0.623982850000000,  0.874634470000000,  0.457456840000000 ]    mass: 32.065000    reduced_to: 75  - symbol: S  # 76    coordinates: [  0.623982850000000,  0.125365530000000,  0.542543160000000 ]    mass: 32.065000    reduced_to: 76  - 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symbol: Al # 11    coordinates: [  0.458885550000000,  0.321809860000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.958885550000000,  0.178190140000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.208885550000000,  0.428190140000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.208885550000000,  0.071809860000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.791114450000000,  0.928190140000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.291114450000000,  0.071809860000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.997108740000000,  0.637280380000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 18    coordinates: [  0.497108740000000,  0.362719620000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 19    coordinates: [  0.502891260000000,  0.637280380000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 20    coordinates: [  0.502891260000000,  0.862719620000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 21    coordinates: [  0.252891260000000,  0.612719620000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 22    coordinates: [  0.752891260000000,  0.887280380000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 23    coordinates: [  0.747108740000000,  0.612719620000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 24    coordinates: [  0.747108740000000,  0.387280380000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 25    coordinates: [  0.041114450000000,  0.321809860000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 26    coordinates: [  0.041114450000000,  0.678190140000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 27    coordinates: [  0.458885550000000,  0.821809860000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 28    coordinates: [  0.958885550000000,  0.678190140000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 29    coordinates: [  0.208885550000000,  0.928190140000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 30    coordinates: [  0.208885550000000,  0.571809860000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 31    coordinates: [  0.791114450000000,  0.428190140000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 32    coordinates: [  0.291114450000000,  0.571809860000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 33    coordinates: [  0.497108740000000,  0.137280380000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 34    coordinates: [  0.997108740000000,  0.862719620000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 35    coordinates: [  0.002891260000000,  0.137280380000000,  0.125482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 36    coordinates: [  0.002891260000000,  0.362719620000000,  0.374517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 37    coordinates: [  0.752891260000000,  0.112719620000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 38    coordinates: [  0.252891260000000,  0.387280380000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 39    coordinates: [  0.247108740000000,  0.112719620000000,  0.124517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 40    coordinates: [  0.247108740000000,  0.887280380000000,  0.875482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 41    coordinates: [  0.541114450000000,  0.821809860000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 42    coordinates: [  0.541114450000000,  0.178190140000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 43    coordinates: [  0.958885550000000,  0.321809860000000,  0.124856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 44    coordinates: [  0.458885550000000,  0.178190140000000,  0.875143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 45    coordinates: [  0.708885550000000,  0.428190140000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 46    coordinates: [  0.708885550000000,  0.071809860000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 47    coordinates: [  0.291114450000000,  0.928190140000000,  0.125143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 48    coordinates: [  0.791114450000000,  0.071809860000000,  0.374856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 49    coordinates: [  0.497108740000000,  0.637280380000000,  0.874517310000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 50    coordinates: [  0.997108740000000,  0.362719620000000,  0.625482690000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 51    coordinates: [  0.002891260000000,  0.637280380000000,  0.625482690000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 52    coordinates: [  0.002891260000000,  0.862719620000000,  0.874517310000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 53    coordinates: [  0.752891260000000,  0.612719620000000,  0.375482690000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 54    coordinates: [  0.252891260000000,  0.887280380000000,  0.624517310000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 55    coordinates: [  0.247108740000000,  0.612719620000000,  0.624517310000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 56    coordinates: [  0.247108740000000,  0.387280380000000,  0.375482690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 57    coordinates: [  0.541114450000000,  0.321809860000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 58    coordinates: [  0.541114450000000,  0.678190140000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 59    coordinates: [  0.958885550000000,  0.821809860000000,  0.624856760000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 60    coordinates: [  0.458885550000000,  0.678190140000000,  0.375143240000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 61    coordinates: [  0.708885550000000,  0.928190140000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 62    coordinates: [  0.708885550000000,  0.571809860000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 63    coordinates: [  0.291114450000000,  0.428190140000000,  0.625143240000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 64    coordinates: [  0.791114450000000,  0.571809860000000,  0.874856760000000 ]    mass: 26.981539    reduced_to: 16  - symbol: S  # 65    coordinates: [  0.139543850000000,  0.202265180000000,  0.375820940000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.639543850000000,  0.297734820000000,  0.624179060000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.860456150000000,  0.202265180000000,  0.624179060000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.860456150000000,  0.797734820000000,  0.375820940000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.110456150000000,  0.047734820000000,  0.874179060000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.610456150000000,  0.952265180000000,  0.625820940000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.389543850000000,  0.047734820000000,  0.625820940000000 ]    mass: 32.065000    reduced_to: 71  - symbol: S  # 72    coordinates: [  0.389543850000000,  0.452265180000000,  0.874179060000000 ]    mass: 32.065000    reduced_to: 72  - symbol: S  # 73    coordinates: [  0.876017150000000,  0.374634470000000,  0.542543160000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.376017150000000,  0.125365530000000,  0.457456840000000 ]    mass: 32.065000    reduced_to: 74  - symbol: S  # 75    coordinates: [  0.623982850000000,  0.874634470000000,  0.457456840000000 ]    mass: 32.065000    reduced_to: 75  - symbol: S  # 76    coordinates: [  0.623982850000000,  0.125365530000000,  0.542543160000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 77    coordinates: [  0.373982850000000,  0.875365530000000,  0.707456840000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 78    coordinates: [  0.873982850000000,  0.124634470000000,  0.792543160000000 ]    mass: 32.065000    reduced_to: 78  - symbol: S  # 79    coordinates: [  0.626017150000000,  0.375365530000000,  0.792543160000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 80    coordinates: [  0.626017150000000,  0.124634470000000,  0.707456840000000 ]    mass: 32.065000    reduced_to: 80  - symbol: S  # 81    coordinates: [  0.125762410000000,  0.124969470000000,  0.542107550000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 82    coordinates: [  0.625762410000000,  0.375030530000000,  0.457892450000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.874237590000000,  0.124969470000000,  0.457892450000000 ]    mass: 32.065000    reduced_to: 83  - symbol: S  # 84    coordinates: [  0.874237590000000,  0.875030530000000,  0.542107550000000 ]    mass: 32.065000    reduced_to: 84  - symbol: S  # 85    coordinates: [  0.124237590000000,  0.125030530000000,  0.707892450000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.624237590000000,  0.874969470000000,  0.792107550000000 ]    mass: 32.065000    reduced_to: 86  - symbol: S  # 87    coordinates: [  0.375762410000000,  0.125030530000000,  0.792107550000000 ]    mass: 32.065000    reduced_to: 87  - symbol: S  # 88    coordinates: [  0.375762410000000,  0.374969470000000,  0.707892450000000 ]    mass: 32.065000    reduced_to: 88  - symbol: S  # 89    coordinates: [  0.380931870000000,  0.279973650000000,  0.874167810000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 90    coordinates: [  0.380931870000000,  0.220026350000000,  0.625832190000000 ]    mass: 32.065000    reduced_to: 90  - 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