# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bed2b09a-2e37-4fa1-bbdf-189833ed31f2/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 Na4Bi2C4SO16 / Fddd (70) / materials id 779515](https://mdr.nims.go.jp/datasets/6288927a-0ca7-496f-b5d6-44c31f56e432)

## 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,     7.166012150000000,     7.702305920000000 ] # a  - [     7.005590195000000,     0.000000000000000,     7.702305920000000 ] # b  - [     7.005590195000000,     7.166012150000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.950510510000000,  0.549489490000000,  0.950510510000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.952416000000000,  0.547584000000000,  0.547584000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.702416000000000,  0.297584000000000,  0.297584000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.700510510000000,  0.299489490000000,  0.700510510000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.549489490000000,  0.950510510000000,  0.549489490000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.547584000000000,  0.952416000000000,  0.952416000000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.297584000000000,  0.702416000000000,  0.702416000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.299489490000000,  0.700510510000000,  0.299489490000000 ]    mass: 22.989769  - symbol: Bi # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 208.980400  - symbol: C  # 13    coordinates: [  0.886207180000000,  0.288365440000000,  0.915476080000000 ]    mass: 12.010700  - symbol: C  # 14    coordinates: [  0.961634560000000,  0.363792820000000,  0.340048700000000 ]    mass: 12.010700  - symbol: C  # 15    coordinates: [  0.915476080000000,  0.909951300000000,  0.886207180000000 ]    mass: 12.010700  - symbol: C  # 16    coordinates: [  0.909951300000000,  0.915476080000000,  0.288365440000000 ]    mass: 12.010700  - symbol: C  # 17    coordinates: [  0.340048700000000,  0.334523920000000,  0.961634560000000 ]    mass: 12.010700  - symbol: C  # 18    coordinates: [  0.334523920000000,  0.340048700000000,  0.363792820000000 ]    mass: 12.010700  - symbol: C  # 19    coordinates: [  0.288365440000000,  0.886207180000000,  0.909951300000000 ]    mass: 12.010700  - symbol: C  # 20    coordinates: [  0.363792820000000,  0.961634560000000,  0.334523920000000 ]    mass: 12.010700  - symbol: S  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  - symbol: O  # 23    coordinates: [  0.001856180000000,  0.294452640000000,  0.923768500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.555564590000000,  0.553331250000000,  0.322352230000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.764717280000000,  0.279293160000000,  0.039850240000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.970706840000000,  0.485282720000000,  0.333860680000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.039850240000000,  0.916139320000000,  0.764717280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.958873860000000,  0.355989460000000,  0.215560800000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.322352230000000,  0.568751930000000,  0.555564590000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.553331250000000,  0.555564590000000,  0.568751930000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.469575880000000,  0.215560800000000,  0.355989460000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.916139320000000,  0.039850240000000,  0.279293160000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.955547360000000,  0.248143820000000,  0.470077320000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.568751930000000,  0.322352230000000,  0.553331250000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.923768500000000,  0.779922680000000,  0.001856180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.779922680000000,  0.923768500000000,  0.294452640000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.894010540000000,  0.291126140000000,  0.780424120000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.215560800000000,  0.469575880000000,  0.958873860000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.034439200000000,  0.780424120000000,  0.291126140000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.355989460000000,  0.958873860000000,  0.469575880000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.470077320000000,  0.326231500000000,  0.955547360000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.326231500000000,  0.470077320000000,  0.248143820000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.681248070000000,  0.927647770000000,  0.696668750000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.294452640000000,  0.001856180000000,  0.779922680000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.333860680000000,  0.210149760000000,  0.970706840000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.780424120000000,  0.034439200000000,  0.894010540000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.696668750000000,  0.694435410000000,  0.681248070000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.927647770000000,  0.681248070000000,  0.694435410000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.291126140000000,  0.894010540000000,  0.034439200000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.210149760000000,  0.333860680000000,  0.485282720000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.279293160000000,  0.764717280000000,  0.916139320000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.485282720000000,  0.970706840000000,  0.210149760000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.694435410000000,  0.696668750000000,  0.927647770000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.248143820000000,  0.955547360000000,  0.326231500000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.071371574140443,     0.069773814156874,     0.064915624644522 ] # a*  - [     0.071371574140443,    -0.069773814156874,     0.064915624644522 ] # b*  - [     0.071371574140443,     0.069773814156874,    -0.064915624644522 ] # c*unit_cell:  lattice:  - [    14.011180390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.332024300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.404611839999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.750000000000000,  0.950510510000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.047584000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.297584000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.200510510000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.549489490000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.452416000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.702416000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.799489490000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.750000000000000,  0.450510510000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.047584000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.297584000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.700510510000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.750000000000000,  0.049489490000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.452416000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.702416000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.000000000000000,  0.299489490000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.950510510000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.547584000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 19    coordinates: [  0.797584000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.200510510000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.549489490000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 22    coordinates: [  0.952416000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 23    coordinates: [  0.202416000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.799489490000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.450510510000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.547584000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 27    coordinates: [  0.797584000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.700510510000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.049489490000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 30    coordinates: [  0.952416000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 31    coordinates: [  0.202416000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.299489490000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Bi # 33    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 35    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 36    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 36  - symbol: Bi # 37    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 38    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 39    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 40    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 36  - symbol: Bi # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 42    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 43    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 44    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 36  - symbol: Bi # 45    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 46    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 48    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 36  - symbol: C  # 49    coordinates: [  0.101920760000000,  0.400841630000000,  0.587286310000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 50    coordinates: [  0.851920760000000,  0.150841630000000,  0.662713690000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 51    coordinates: [  0.898079240000000,  0.400841630000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 52    coordinates: [  0.101920760000000,  0.599158370000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 52  - symbol: C  # 53    coordinates: [  0.648079240000000,  0.150841630000000,  0.837286310000000 ]    mass: 12.010700    reduced_to: 53  - symbol: C  # 54    coordinates: [  0.851920760000000,  0.349158370000000,  0.837286310000000 ]    mass: 12.010700    reduced_to: 54  - symbol: C  # 55    coordinates: [  0.898079240000000,  0.599158370000000,  0.587286310000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 56    coordinates: [  0.648079240000000,  0.349158370000000,  0.662713690000000 ]    mass: 12.010700    reduced_to: 56  - symbol: C  # 57    coordinates: [  0.101920760000000,  0.900841630000000,  0.087286310000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 58    coordinates: [  0.851920760000000,  0.650841630000000,  0.162713690000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 59    coordinates: [  0.898079240000000,  0.900841630000000,  0.912713690000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 60    coordinates: [  0.101920760000000,  0.099158370000000,  0.912713690000000 ]    mass: 12.010700    reduced_to: 52  - symbol: C  # 61    coordinates: [  0.648079240000000,  0.650841630000000,  0.337286310000000 ]    mass: 12.010700    reduced_to: 53  - symbol: C  # 62    coordinates: [  0.851920760000000,  0.849158370000000,  0.337286310000000 ]    mass: 12.010700    reduced_to: 54  - symbol: C  # 63    coordinates: [  0.898079240000000,  0.099158370000000,  0.087286310000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 64    coordinates: [  0.648079240000000,  0.849158370000000,  0.162713690000000 ]    mass: 12.010700    reduced_to: 56  - symbol: C  # 65    coordinates: [  0.601920760000000,  0.400841630000000,  0.087286310000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 66    coordinates: [  0.351920760000000,  0.150841630000000,  0.162713690000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 67    coordinates: [  0.398079240000000,  0.400841630000000,  0.912713690000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 68    coordinates: [  0.601920760000000,  0.599158370000000,  0.912713690000000 ]    mass: 12.010700    reduced_to: 52  - symbol: C  # 69    coordinates: [  0.148079240000000,  0.150841630000000,  0.337286310000000 ]    mass: 12.010700    reduced_to: 53  - symbol: C  # 70    coordinates: [  0.351920760000000,  0.349158370000000,  0.337286310000000 ]    mass: 12.010700    reduced_to: 54  - symbol: C  # 71    coordinates: [  0.398079240000000,  0.599158370000000,  0.087286310000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 72    coordinates: [  0.148079240000000,  0.349158370000000,  0.162713690000000 ]    mass: 12.010700    reduced_to: 56  - symbol: C  # 73    coordinates: [  0.601920760000000,  0.900841630000000,  0.587286310000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 74    coordinates: [  0.351920760000000,  0.650841630000000,  0.662713690000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 75    coordinates: [  0.398079240000000,  0.900841630000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 76    coordinates: [  0.601920760000000,  0.099158370000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 52  - symbol: C  # 77    coordinates: [  0.148079240000000,  0.650841630000000,  0.837286310000000 ]    mass: 12.010700    reduced_to: 53  - 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symbol: Bi # 44    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 36  - symbol: Bi # 45    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 33  - symbol: Bi # 46    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 35  - symbol: Bi # 48    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 36  - symbol: C  # 49    coordinates: [  0.101920760000000,  0.400841630000000,  0.587286310000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 50    coordinates: [  0.851920760000000,  0.150841630000000,  0.662713690000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 51    coordinates: [  0.898079240000000,  0.400841630000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 51  - 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symbol: C  # 68    coordinates: [  0.601920760000000,  0.599158370000000,  0.912713690000000 ]    mass: 12.010700    reduced_to: 52  - symbol: C  # 69    coordinates: [  0.148079240000000,  0.150841630000000,  0.337286310000000 ]    mass: 12.010700    reduced_to: 53  - symbol: C  # 70    coordinates: [  0.351920760000000,  0.349158370000000,  0.337286310000000 ]    mass: 12.010700    reduced_to: 54  - symbol: C  # 71    coordinates: [  0.398079240000000,  0.599158370000000,  0.087286310000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 72    coordinates: [  0.148079240000000,  0.349158370000000,  0.162713690000000 ]    mass: 12.010700    reduced_to: 56  - symbol: C  # 73    coordinates: [  0.601920760000000,  0.900841630000000,  0.587286310000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 74    coordinates: [  0.351920760000000,  0.650841630000000,  0.662713690000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 75    coordinates: [  0.398079240000000,  0.900841630000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 76    coordinates: [  0.601920760000000,  0.099158370000000,  0.412713690000000 ]    mass: 12.010700    reduced_to: 52  - symbol: C  # 77    coordinates: [  0.148079240000000,  0.650841630000000,  0.837286310000000 ]    mass: 12.010700    reduced_to: 53  - symbol: C  # 78    coordinates: [  0.351920760000000,  0.849158370000000,  0.837286310000000 ]    mass: 12.010700    reduced_to: 54  - symbol: C  # 79    coordinates: [  0.398079240000000,  0.099158370000000,  0.587286310000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 80    coordinates: [  0.148079240000000,  0.849158370000000,  0.662713690000000 ]    mass: 12.010700    reduced_to: 56  - symbol: S  # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 82    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 84    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 85    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 86    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 87    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 88    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 82  - symbol: O  # 89    coordinates: [  0.109110570000000,  0.462812340000000,  0.648154410000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.937841740000000,  0.938958410000000,  0.554447920000000 ]    mass: 15.999400    reduced_to: 90  - symbol: O  # 91    coordinates: [  0.159571700000000,  0.402283760000000,  0.522005220000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.909571700000000,  0.152283760000000,  0.727994780000000 ]    mass: 15.999400    reduced_to: 92  - symbol: O  # 93    coordinates: [  0.840428300000000,  0.402283760000000,  0.477994780000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.785775130000000,  0.087217330000000,  0.657431660000000 ]    mass: 15.999400    reduced_to: 94  - symbol: O  # 95    coordinates: [  0.062158260000000,  0.938958410000000,  0.445552080000000 ]    mass: 15.999400    reduced_to: 95  - symbol: O  # 96    coordinates: [  0.062158260000000,  0.061041590000000,  0.554447920000000 ]    mass: 15.999400    reduced_to: 96  - symbol: O  # 97    coordinates: [  0.785775130000000,  0.412782670000000,  0.842568340000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.159571700000000,  0.597716240000000,  0.477994780000000 ]    mass: 15.999400    reduced_to: 98  - symbol: O  # 99    coordinates: [  0.859110570000000,  0.212812340000000,  0.601845590000000 ]    mass: 15.999400    reduced_to: 99  - symbol: O  # 100    coordinates: [  0.937841740000000,  0.061041590000000,  0.445552080000000 ]    mass: 15.999400    reduced_to: 100  - symbol: O  # 101    coordinates: [  0.390889430000000,  0.462812340000000,  0.851845590000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.609110570000000,  0.537187660000000,  0.851845590000000 ]    mass: 15.999400    reduced_to: 102  - symbol: O  # 103    coordinates: [  0.035775130000000,  0.337217330000000,  0.592568340000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 104    coordinates: [  0.714224870000000,  0.087217330000000,  0.842568340000000 ]    mass: 15.999400    reduced_to: 104  - symbol: O  # 105    coordinates: [  0.035775130000000,  0.662782670000000,  0.407431660000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.714224870000000,  0.412782670000000,  0.657431660000000 ]    mass: 15.999400    reduced_to: 106  - symbol: O  # 107    coordinates: [  0.140889430000000,  0.212812340000000,  0.398154410000000 ]    mass: 15.999400    reduced_to: 107  - symbol: O  # 108    coordinates: [  0.359110570000000,  0.287187660000000,  0.398154410000000 ]    mass: 15.999400    reduced_to: 108  - symbol: O  # 109    coordinates: [  0.812158260000000,  0.688958410000000,  0.804447920000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.890889430000000,  0.537187660000000,  0.648154410000000 ]    mass: 15.999400    reduced_to: 110  - symbol: O  # 111    coordinates: [  0.590428300000000,  0.152283760000000,  0.772005220000000 ]    mass: 15.999400    reduced_to: 111  - symbol: O  # 112    coordinates: [  0.964224870000000,  0.337217330000000,  0.407431660000000 ]    mass: 15.999400    reduced_to: 112  - symbol: O  # 113    coordinates: [  0.687841740000000,  0.688958410000000,  0.695552080000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.687841740000000,  0.811041590000000,  0.804447920000000 ]    mass: 15.999400    reduced_to: 114  - symbol: O  # 115    coordinates: [  0.964224870000000,  0.662782670000000,  0.592568340000000 ]    mass: 15.999400    reduced_to: 115  - 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