# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40fad55e-0f51-48f5-b6a1-042d40f44e71/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 Na6Mg2C4SO16 / Fd-3m (227) / materials id 540866](https://mdr.nims.go.jp/datasets/57a2aee2-f954-4989-8169-8643e663792d)

## 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,     7.039090415000000,     7.039090415000000 ] # a  - [     7.039090415000000,     0.000000000000000,     7.039090415000000 ] # b  - [     7.039090415000000,     7.039090415000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  - symbol: O  # 3    coordinates: [  0.561358600000000,  0.561358600000000,  0.315924200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.934075800000000,  0.688641400000000,  0.688641400000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.688641400000000,  0.688641400000000,  0.688641400000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.688641400000000,  0.934075800000000,  0.688641400000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.561358600000000,  0.561358600000000,  0.561358600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.561358600000000,  0.315924200000000,  0.561358600000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.315924200000000,  0.561358600000000,  0.561358600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.688641400000000,  0.688641400000000,  0.934075800000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.756019850000000,  0.980205990000000,  0.283568170000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.966431830000000,  0.493980150000000,  0.269794010000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.269794010000000,  0.269794010000000,  0.493980150000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.269794010000000,  0.966431830000000,  0.493980150000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.966431830000000,  0.269794010000000,  0.269794010000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.269794010000000,  0.966431830000000,  0.269794010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.269794010000000,  0.493980150000000,  0.269794010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.980205990000000,  0.980205990000000,  0.283568170000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.980205990000000,  0.756019850000000,  0.283568170000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.756019850000000,  0.980205990000000,  0.980205990000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.756019850000000,  0.283568170000000,  0.980205990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.980205990000000,  0.980205990000000,  0.756019850000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.283568170000000,  0.980205990000000,  0.980205990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.283568170000000,  0.756019850000000,  0.980205990000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.980205990000000,  0.283568170000000,  0.756019850000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.493980150000000,  0.269794010000000,  0.269794010000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.493980150000000,  0.966431830000000,  0.269794010000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.966431830000000,  0.269794010000000,  0.493980150000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.493980150000000,  0.269794010000000,  0.966431830000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.269794010000000,  0.269794010000000,  0.966431830000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.269794010000000,  0.493980150000000,  0.966431830000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.980205990000000,  0.283568170000000,  0.980205990000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.980205990000000,  0.756019850000000,  0.980205990000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.283568170000000,  0.980205990000000,  0.756019850000000 ]    mass: 15.999400  - symbol: Mg # 35    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 36    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 38    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: C  # 39    coordinates: [  0.906150830000000,  0.906150830000000,  0.281547510000000 ]    mass: 12.010700  - symbol: C  # 40    coordinates: [  0.968452490000000,  0.343849170000000,  0.343849170000000 ]    mass: 12.010700  - symbol: C  # 41    coordinates: [  0.343849170000000,  0.343849170000000,  0.343849170000000 ]    mass: 12.010700  - symbol: C  # 42    coordinates: [  0.343849170000000,  0.968452490000000,  0.343849170000000 ]    mass: 12.010700  - symbol: C  # 43    coordinates: [  0.906150830000000,  0.906150830000000,  0.906150830000000 ]    mass: 12.010700  - symbol: C  # 44    coordinates: [  0.906150830000000,  0.281547510000000,  0.906150830000000 ]    mass: 12.010700  - symbol: C  # 45    coordinates: [  0.281547510000000,  0.906150830000000,  0.906150830000000 ]    mass: 12.010700  - symbol: C  # 46    coordinates: [  0.343849170000000,  0.343849170000000,  0.968452490000000 ]    mass: 12.010700  - symbol: Na # 47    coordinates: [  0.724759540000000,  0.724759540000000,  0.275240460000000 ]    mass: 22.989769  - symbol: Na # 48    coordinates: [  0.974759540000000,  0.525240460000000,  0.974759540000000 ]    mass: 22.989769  - symbol: Na # 49    coordinates: [  0.525240460000000,  0.974759540000000,  0.525240460000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.974759540000000,  0.974759540000000,  0.525240460000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.525240460000000,  0.974759540000000,  0.974759540000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.974759540000000,  0.525240460000000,  0.525240460000000 ]    mass: 22.989769  - symbol: Na # 53    coordinates: [  0.724759540000000,  0.275240460000000,  0.275240460000000 ]    mass: 22.989769  - symbol: Na # 54    coordinates: [  0.275240460000000,  0.724759540000000,  0.275240460000000 ]    mass: 22.989769  - symbol: Na # 55    coordinates: [  0.724759540000000,  0.275240460000000,  0.724759540000000 ]    mass: 22.989769  - symbol: Na # 56    coordinates: [  0.275240460000000,  0.724759540000000,  0.724759540000000 ]    mass: 22.989769  - symbol: Na # 57    coordinates: [  0.525240460000000,  0.525240460000000,  0.974759540000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.275240460000000,  0.275240460000000,  0.724759540000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [    -0.071031904766349,     0.071031904766349,     0.071031904766349 ] # a*  - [     0.071031904766349,    -0.071031904766349,     0.071031904766349 ] # b*  - [     0.071031904766349,     0.071031904766349,    -0.071031904766349 ] # c*unit_cell:  lattice:  - [    14.078180830000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.078180830000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.078180830000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.938641400000000,  0.938641400000000,  0.561358600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.688641400000000,  0.811358600000000,  0.811358600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.688641400000000,  0.688641400000000,  0.688641400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.811358600000000,  0.688641400000000,  0.811358600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.061358600000000,  0.061358600000000,  0.561358600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.938641400000000,  0.061358600000000,  0.438641400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.061358600000000,  0.938641400000000,  0.438641400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.811358600000000,  0.811358600000000,  0.688641400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.631887080000000,  0.519794010000000,  0.868112920000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.881887080000000,  0.118112920000000,  0.730205990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.881887080000000,  0.381887080000000,  0.769794010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.730205990000000,  0.381887080000000,  0.618112920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.769794010000000,  0.118112920000000,  0.618112920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.618112920000000,  0.269794010000000,  0.618112920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.881887080000000,  0.269794010000000,  0.881887080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.631887080000000,  0.631887080000000,  0.980205990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.519794010000000,  0.631887080000000,  0.868112920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.980205990000000,  0.368112920000000,  0.368112920000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.131887080000000,  0.368112920000000,  0.519794010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.868112920000000,  0.368112920000000,  0.480205990000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.980205990000000,  0.631887080000000,  0.631887080000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.868112920000000,  0.631887080000000,  0.519794010000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.019794010000000,  0.368112920000000,  0.631887080000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.769794010000000,  0.381887080000000,  0.881887080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.618112920000000,  0.381887080000000,  0.730205990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.881887080000000,  0.230205990000000,  0.618112920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.118112920000000,  0.230205990000000,  0.381887080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.118112920000000,  0.118112920000000,  0.269794010000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.230205990000000,  0.118112920000000,  0.381887080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.131887080000000,  0.480205990000000,  0.631887080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.868112920000000,  0.480205990000000,  0.368112920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.868112920000000,  0.519794010000000,  0.631887080000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.938641400000000,  0.438641400000000,  0.061358600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.688641400000000,  0.311358600000000,  0.311358600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 43    coordinates: [  0.688641400000000,  0.188641400000000,  0.188641400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.811358600000000,  0.188641400000000,  0.311358600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 45    coordinates: [  0.061358600000000,  0.561358600000000,  0.061358600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.938641400000000,  0.561358600000000,  0.938641400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 47    coordinates: [  0.061358600000000,  0.438641400000000,  0.938641400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.811358600000000,  0.311358600000000,  0.188641400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 49    coordinates: [  0.631887080000000,  0.019794010000000,  0.368112920000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.881887080000000,  0.618112920000000,  0.230205990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 51    coordinates: [  0.881887080000000,  0.881887080000000,  0.269794010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.730205990000000,  0.881887080000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 53    coordinates: [  0.769794010000000,  0.618112920000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.618112920000000,  0.769794010000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 55    coordinates: [  0.881887080000000,  0.769794010000000,  0.381887080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 56    coordinates: [  0.631887080000000,  0.131887080000000,  0.480205990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 57    coordinates: [  0.519794010000000,  0.131887080000000,  0.368112920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.980205990000000,  0.868112920000000,  0.868112920000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 59    coordinates: [  0.131887080000000,  0.868112920000000,  0.019794010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 60    coordinates: [  0.868112920000000,  0.868112920000000,  0.980205990000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 61    coordinates: [  0.980205990000000,  0.131887080000000,  0.131887080000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.868112920000000,  0.131887080000000,  0.019794010000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 63    coordinates: [  0.019794010000000,  0.868112920000000,  0.131887080000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 64    coordinates: [  0.769794010000000,  0.881887080000000,  0.381887080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 65    coordinates: [  0.618112920000000,  0.881887080000000,  0.230205990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.881887080000000,  0.730205990000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 67    coordinates: [  0.118112920000000,  0.730205990000000,  0.881887080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 68    coordinates: [  0.118112920000000,  0.618112920000000,  0.769794010000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 69    coordinates: [  0.230205990000000,  0.618112920000000,  0.881887080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.131887080000000,  0.980205990000000,  0.131887080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 71    coordinates: [  0.868112920000000,  0.980205990000000,  0.868112920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 72    coordinates: [  0.868112920000000,  0.019794010000000,  0.131887080000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 73    coordinates: [  0.438641400000000,  0.938641400000000,  0.061358600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 74    coordinates: [  0.188641400000000,  0.811358600000000,  0.311358600000000 ]    mass: 15.999400    reduced_to: 10  - 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symbol: O  # 64    coordinates: [  0.769794010000000,  0.881887080000000,  0.381887080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 65    coordinates: [  0.618112920000000,  0.881887080000000,  0.230205990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.881887080000000,  0.730205990000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 67    coordinates: [  0.118112920000000,  0.730205990000000,  0.881887080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 68    coordinates: [  0.118112920000000,  0.618112920000000,  0.769794010000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 69    coordinates: [  0.230205990000000,  0.618112920000000,  0.881887080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.131887080000000,  0.980205990000000,  0.131887080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 71    coordinates: [  0.868112920000000,  0.980205990000000,  0.868112920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 72    coordinates: [  0.868112920000000,  0.019794010000000,  0.131887080000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 73    coordinates: [  0.438641400000000,  0.938641400000000,  0.061358600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 74    coordinates: [  0.188641400000000,  0.811358600000000,  0.311358600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 75    coordinates: [  0.188641400000000,  0.688641400000000,  0.188641400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 76    coordinates: [  0.311358600000000,  0.688641400000000,  0.311358600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 77    coordinates: [  0.561358600000000,  0.061358600000000,  0.061358600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 78    coordinates: [  0.438641400000000,  0.061358600000000,  0.938641400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 79    coordinates: [  0.561358600000000,  0.938641400000000,  0.938641400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 80    coordinates: [  0.311358600000000,  0.811358600000000,  0.188641400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 81    coordinates: [  0.131887080000000,  0.519794010000000,  0.368112920000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 82    coordinates: [  0.381887080000000,  0.118112920000000,  0.230205990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 83    coordinates: [  0.381887080000000,  0.381887080000000,  0.269794010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 84    coordinates: [  0.230205990000000,  0.381887080000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 85    coordinates: [  0.269794010000000,  0.118112920000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 86    coordinates: [  0.118112920000000,  0.269794010000000,  0.118112920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 87    coordinates: [  0.381887080000000,  0.269794010000000,  0.381887080000000 ]    mass: 15.999400    reduced_to: 23  - 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