# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3660476-3620-4b2e-a145-ca9b22d71bb5/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 Na3MgC2ClO6 / Fd-3m (227) / materials id 566231](https://mdr.nims.go.jp/datasets/45927d35-277e-4443-8e00-a90e32f5172a)

## 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,     7.082236250000000,     7.082236250000000 ] # a  - [     7.082236250000000,     0.000000000000000,     7.082236250000000 ] # b  - [     7.082236250000000,     7.082236250000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.735634740000000,  0.735634740000000,  0.264365260000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.735634740000000,  0.264365260000000,  0.735634740000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.735634740000000,  0.264365260000000,  0.264365260000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.514365260000000,  0.985634740000000,  0.985634740000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.264365260000000,  0.735634740000000,  0.264365260000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.264365260000000,  0.264365260000000,  0.735634740000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.985634740000000,  0.985634740000000,  0.514365260000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.514365260000000,  0.985634740000000,  0.514365260000000 ]    mass: 22.989769  - symbol: Na # 9    coordinates: [  0.264365260000000,  0.735634740000000,  0.735634740000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.985634740000000,  0.514365260000000,  0.514365260000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.514365260000000,  0.514365260000000,  0.985634740000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.985634740000000,  0.514365260000000,  0.985634740000000 ]    mass: 22.989769  - symbol: Mg # 13    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: C  # 17    coordinates: [  0.342729730000000,  0.342729730000000,  0.342729730000000 ]    mass: 12.010700  - symbol: C  # 18    coordinates: [  0.342729730000000,  0.971810810000000,  0.342729730000000 ]    mass: 12.010700  - symbol: C  # 19    coordinates: [  0.342729730000000,  0.342729730000000,  0.971810810000000 ]    mass: 12.010700  - symbol: C  # 20    coordinates: [  0.907270270000000,  0.278189190000000,  0.907270270000000 ]    mass: 12.010700  - symbol: C  # 21    coordinates: [  0.278189190000000,  0.907270270000000,  0.907270270000000 ]    mass: 12.010700  - symbol: C  # 22    coordinates: [  0.907270270000000,  0.907270270000000,  0.278189190000000 ]    mass: 12.010700  - symbol: C  # 23    coordinates: [  0.971810810000000,  0.342729730000000,  0.342729730000000 ]    mass: 12.010700  - symbol: C  # 24    coordinates: [  0.907270270000000,  0.907270270000000,  0.907270270000000 ]    mass: 12.010700  - symbol: Cl # 25    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 35.453000  - symbol: O  # 29    coordinates: [  0.269015680000000,  0.269015680000000,  0.969961680000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.492006960000000,  0.269015680000000,  0.269015680000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.980984320000000,  0.980984320000000,  0.280038320000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.269015680000000,  0.969961680000000,  0.492006960000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.980984320000000,  0.280038320000000,  0.980984320000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.757993040000000,  0.280038320000000,  0.980984320000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.980984320000000,  0.757993040000000,  0.280038320000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.980984320000000,  0.280038320000000,  0.757993040000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.492006960000000,  0.969961680000000,  0.269015680000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.280038320000000,  0.980984320000000,  0.757993040000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.757993040000000,  0.980984320000000,  0.280038320000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.757993040000000,  0.980984320000000,  0.980984320000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.980984320000000,  0.980984320000000,  0.757993040000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.269015680000000,  0.969961680000000,  0.269015680000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.492006960000000,  0.269015680000000,  0.969961680000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.980984320000000,  0.757993040000000,  0.980984320000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.280038320000000,  0.757993040000000,  0.980984320000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.969961680000000,  0.269015680000000,  0.492006960000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.969961680000000,  0.269015680000000,  0.269015680000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.269015680000000,  0.269015680000000,  0.492006960000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.269015680000000,  0.492006960000000,  0.269015680000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.280038320000000,  0.980984320000000,  0.980984320000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.269015680000000,  0.492006960000000,  0.969961680000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.969961680000000,  0.492006960000000,  0.269015680000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.070599169859661,     0.070599169859661,     0.070599169859661 ] # a*  - [     0.070599169859661,    -0.070599169859661,     0.070599169859661 ] # b*  - [     0.070599169859661,     0.070599169859661,    -0.070599169859661 ] # c*unit_cell:  lattice:  - [    14.164472500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.164472500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.164472500000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.735634740000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.235634740000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.764365260000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.985634740000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.764365260000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.764365260000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.485634740000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.514365260000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.735634740000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.014365260000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.514365260000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.250000000000000,  0.985634740000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.235634740000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.735634740000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 15    coordinates: [  0.764365260000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 16    coordinates: [  0.985634740000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 17    coordinates: [  0.500000000000000,  0.264365260000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.264365260000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.985634740000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.014365260000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 21    coordinates: [  0.735634740000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 22    coordinates: [  0.014365260000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.014365260000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 24    coordinates: [  0.250000000000000,  0.485634740000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.235634740000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.235634740000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 27    coordinates: [  0.264365260000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 28    coordinates: [  0.485634740000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.764365260000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.264365260000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.985634740000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 32    coordinates: [  0.250000000000000,  0.514365260000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 33    coordinates: [  0.235634740000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 34    coordinates: [  0.514365260000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.014365260000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 36    coordinates: [  0.750000000000000,  0.985634740000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.735634740000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 38    coordinates: [  0.500000000000000,  0.735634740000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 39    coordinates: [  0.264365260000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 40    coordinates: [  0.485634740000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 41    coordinates: [  0.000000000000000,  0.264365260000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.764365260000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.485634740000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 44    coordinates: [  0.250000000000000,  0.014365260000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 45    coordinates: [  0.235634740000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 46    coordinates: [  0.514365260000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.514365260000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 48    coordinates: [  0.750000000000000,  0.485634740000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Mg # 49    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 51    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 53    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 54    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 58    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 59    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 60    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 52  - symbol: Mg # 61    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 50  - symbol: Mg # 63    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 64    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 52  - symbol: C  # 65    coordinates: [  0.842729730000000,  0.342729730000000,  0.842729730000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 66    coordinates: [  0.657270270000000,  0.342729730000000,  0.657270270000000 ]    mass: 12.010700    reduced_to: 66  - symbol: C  # 67    coordinates: [  0.157270270000000,  0.157270270000000,  0.342729730000000 ]    mass: 12.010700    reduced_to: 67  - symbol: C  # 68    coordinates: [  0.092729730000000,  0.407270270000000,  0.592729730000000 ]    mass: 12.010700    reduced_to: 68  - symbol: C  # 69    coordinates: [  0.907270270000000,  0.592729730000000,  0.592729730000000 ]    mass: 12.010700    reduced_to: 69  - symbol: C  # 70    coordinates: [  0.592729730000000,  0.592729730000000,  0.907270270000000 ]    mass: 12.010700    reduced_to: 70  - symbol: C  # 71    coordinates: [  0.842729730000000,  0.157270270000000,  0.657270270000000 ]    mass: 12.010700    reduced_to: 71  - symbol: C  # 72    coordinates: [  0.907270270000000,  0.407270270000000,  0.407270270000000 ]    mass: 12.010700    reduced_to: 72  - symbol: C  # 73    coordinates: [  0.842729730000000,  0.842729730000000,  0.342729730000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 74    coordinates: [  0.657270270000000,  0.842729730000000,  0.157270270000000 ]    mass: 12.010700    reduced_to: 66  - symbol: C  # 75    coordinates: [  0.157270270000000,  0.657270270000000,  0.842729730000000 ]    mass: 12.010700    reduced_to: 67  - symbol: C  # 76    coordinates: [  0.092729730000000,  0.907270270000000,  0.092729730000000 ]    mass: 12.010700    reduced_to: 68  - symbol: C  # 77    coordinates: [  0.907270270000000,  0.092729730000000,  0.092729730000000 ]    mass: 12.010700    reduced_to: 69  - symbol: C  # 78    coordinates: [  0.592729730000000,  0.092729730000000,  0.407270270000000 ]    mass: 12.010700    reduced_to: 70  - symbol: C  # 79    coordinates: [  0.842729730000000,  0.657270270000000,  0.157270270000000 ]    mass: 12.010700    reduced_to: 71  - symbol: C  # 80    coordinates: [  0.907270270000000,  0.907270270000000,  0.907270270000000 ]    mass: 12.010700    reduced_to: 72  - symbol: C  # 81    coordinates: [  0.342729730000000,  0.342729730000000,  0.342729730000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 82    coordinates: [  0.157270270000000,  0.342729730000000,  0.157270270000000 ]    mass: 12.010700    reduced_to: 66  - symbol: C  # 83    coordinates: [  0.657270270000000,  0.157270270000000,  0.842729730000000 ]    mass: 12.010700    reduced_to: 67  - symbol: C  # 84    coordinates: [  0.592729730000000,  0.407270270000000,  0.092729730000000 ]    mass: 12.010700    reduced_to: 68  - symbol: C  # 85    coordinates: [  0.407270270000000,  0.592729730000000,  0.092729730000000 ]    mass: 12.010700    reduced_to: 69  - symbol: C  # 86    coordinates: [  0.092729730000000,  0.592729730000000,  0.407270270000000 ]    mass: 12.010700    reduced_to: 70  - symbol: C  # 87    coordinates: [  0.342729730000000,  0.157270270000000,  0.157270270000000 ]    mass: 12.010700    reduced_to: 71  - symbol: C  # 88    coordinates: [  0.407270270000000,  0.407270270000000,  0.907270270000000 ]    mass: 12.010700    reduced_to: 72  - symbol: C  # 89    coordinates: [  0.342729730000000,  0.842729730000000,  0.842729730000000 ]    mass: 12.010700    reduced_to: 65  - symbol: C  # 90    coordinates: [  0.157270270000000,  0.842729730000000,  0.657270270000000 ]    mass: 12.010700    reduced_to: 66  - symbol: C  # 91    coordinates: [  0.657270270000000,  0.657270270000000,  0.342729730000000 ]    mass: 12.010700    reduced_to: 67  - symbol: C  # 92    coordinates: [  0.592729730000000,  0.907270270000000,  0.592729730000000 ]    mass: 12.010700    reduced_to: 68  - symbol: C  # 93    coordinates: [  0.407270270000000,  0.092729730000000,  0.592729730000000 ]    mass: 12.010700    reduced_to: 69  - symbol: C  # 94    coordinates: [  0.092729730000000,  0.092729730000000,  0.907270270000000 ]    mass: 12.010700    reduced_to: 70  - symbol: C  # 95    coordinates: [  0.342729730000000,  0.657270270000000,  0.657270270000000 ]    mass: 12.010700    reduced_to: 71  - symbol: C  # 96    coordinates: [  0.407270270000000,  0.907270270000000,  0.407270270000000 ]    mass: 12.010700    reduced_to: 72  - symbol: Cl # 97    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 98    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 98  - symbol: Cl # 99    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 99  - symbol: Cl # 100    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 100  - symbol: Cl # 101    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 102    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 98  - symbol: Cl # 103    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 99  - 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