# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e6885d2-0f5a-4c29-aaed-9a66a8f94dba/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 La3Al5O12 / Ia-3d (230) / materials id 780432](https://mdr.nims.go.jp/datasets/e94d4dec-bb9d-4512-b107-2242f64730d4)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.182169450000000,     6.182169450000000,     6.182169450000000 ] # a  - [     6.182169450000000,    -6.182169450000000,     6.182169450000000 ] # b  - [     6.182169450000000,     6.182169450000000,    -6.182169450000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470  - symbol: Al # 13    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 27    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 28    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 30    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 32    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: O  # 33    coordinates: [  0.898766410000000,  0.012221520000000,  0.319209290000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.886544890000000,  0.398766410000000,  0.079557120000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.920442880000000,  0.306987770000000,  0.319209290000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.920442880000000,  0.113455110000000,  0.601233590000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.987778480000000,  0.680790710000000,  0.101233590000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.579557120000000,  0.180790710000000,  0.193012230000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.613455110000000,  0.420442880000000,  0.101233590000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.193012230000000,  0.113455110000000,  0.012221520000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.693012230000000,  0.680790710000000,  0.079557120000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.601233590000000,  0.180790710000000,  0.487778480000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.898766410000000,  0.386544890000000,  0.579557120000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.113455110000000,  0.012221520000000,  0.193012230000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.819209290000000,  0.512221520000000,  0.398766410000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.680790710000000,  0.079557120000000,  0.693012230000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.487778480000000,  0.386544890000000,  0.306987770000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.487778480000000,  0.601233590000000,  0.180790710000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.012221520000000,  0.193012230000000,  0.113455110000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.420442880000000,  0.101233590000000,  0.613455110000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.386544890000000,  0.306987770000000,  0.487778480000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.680790710000000,  0.101233590000000,  0.987778480000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.819209290000000,  0.806987770000000,  0.420442880000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.806987770000000,  0.420442880000000,  0.819209290000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.693012230000000,  0.512221520000000,  0.613455110000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.601233590000000,  0.920442880000000,  0.113455110000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.193012230000000,  0.579557120000000,  0.180790710000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.306987770000000,  0.487778480000000,  0.386544890000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.398766410000000,  0.079557120000000,  0.886544890000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.613455110000000,  0.693012230000000,  0.512221520000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.180790710000000,  0.193012230000000,  0.579557120000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.319209290000000,  0.898766410000000,  0.012221520000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.579557120000000,  0.898766410000000,  0.386544890000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.512221520000000,  0.398766410000000,  0.819209290000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.987778480000000,  0.806987770000000,  0.886544890000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.512221520000000,  0.613455110000000,  0.693012230000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.180790710000000,  0.487778480000000,  0.601233590000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.886544890000000,  0.987778480000000,  0.806987770000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.319209290000000,  0.920442880000000,  0.306987770000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.306987770000000,  0.319209290000000,  0.920442880000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.398766410000000,  0.819209290000000,  0.512221520000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.101233590000000,  0.613455110000000,  0.420442880000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.806987770000000,  0.886544890000000,  0.987778480000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.386544890000000,  0.579557120000000,  0.898766410000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.079557120000000,  0.886544890000000,  0.398766410000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.420442880000000,  0.819209290000000,  0.806987770000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.012221520000000,  0.319209290000000,  0.898766410000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.079557120000000,  0.693012230000000,  0.680790710000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.113455110000000,  0.601233590000000,  0.920442880000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.101233590000000,  0.987778480000000,  0.680790710000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.080877757241028,     0.080877757241028 ] # a*  - [     0.080877757241028,     0.000000000000000,     0.080877757241028 ] # b*  - [     0.080877757241028,     0.080877757241028,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.364338900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.364338900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.364338900000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.375000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 16    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 17    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 18    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 19    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 20    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 21    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 22    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 24    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 48    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 51    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 52    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 53    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 54    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 55    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 57    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 58    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 59    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 60    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 62    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 63    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 64    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.716332200000000,  0.602877090000000,  0.295889320000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.795889320000000,  0.283667800000000,  0.602877090000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.852877090000000,  0.466332200000000,  0.454110680000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.897122910000000,  0.704110680000000,  0.216332200000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.897122910000000,  0.204110680000000,  0.783667800000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.897122910000000,  0.295889320000000,  0.283667800000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.954110680000000,  0.147122910000000,  0.466332200000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.966332200000000,  0.045889320000000,  0.147122910000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.033667800000000,  0.045889320000000,  0.647122910000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.033667800000000,  0.454110680000000,  0.147122910000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.033667800000000,  0.545889320000000,  0.352877090000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.045889320000000,  0.147122910000000,  0.966332200000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.045889320000000,  0.352877090000000,  0.466332200000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.045889320000000,  0.647122910000000,  0.033667800000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.102877090000000,  0.204110680000000,  0.283667800000000 ]    mass: 15.999400    reduced_to: 79  - 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