# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56a8d7fc-2d55-402d-99cf-8cb234182b37/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 Mg3Al2(SiO4)3 / Ia-3d (230) / materials id 6073](https://mdr.nims.go.jp/datasets/6fc5af3a-dc9e-4804-b015-38c8538ca3e5)

## 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:  - [    -5.736588290000000,     5.736588290000000,     5.736588290000000 ] # a  - [     5.736588290000000,    -5.736588290000000,     5.736588290000000 ] # b  - [     5.736588290000000,     5.736588290000000,    -5.736588290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.416139550000000,  0.814335740000000,  0.795689870000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.518645870000000,  0.398196190000000,  0.814335740000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.981354130000000,  0.795689870000000,  0.879550320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.795689870000000,  0.879550320000000,  0.981354130000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.101803810000000,  0.620449680000000,  0.416139550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.620449680000000,  0.416139550000000,  0.101803810000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.814335740000000,  0.518645870000000,  0.398196190000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.398196190000000,  0.083860450000000,  0.879550320000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.685664260000000,  0.101803810000000,  0.981354130000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.704310130000000,  0.518645870000000,  0.620449680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.879550320000000,  0.398196190000000,  0.083860450000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.101803810000000,  0.981354130000000,  0.685664260000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.620449680000000,  0.704310130000000,  0.518645870000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.814335740000000,  0.795689870000000,  0.416139550000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.795689870000000,  0.416139550000000,  0.814335740000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.083860450000000,  0.879550320000000,  0.398196190000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.083860450000000,  0.704310130000000,  0.685664260000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.981354130000000,  0.685664260000000,  0.101803810000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.704310130000000,  0.685664260000000,  0.083860450000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.518645870000000,  0.620449680000000,  0.704310130000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.685664260000000,  0.083860450000000,  0.704310130000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.416139550000000,  0.101803810000000,  0.620449680000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.398196190000000,  0.814335740000000,  0.518645870000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.879550320000000,  0.981354130000000,  0.795689870000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.583860450000000,  0.185664260000000,  0.204310130000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.481354130000000,  0.601803810000000,  0.185664260000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.018645870000000,  0.204310130000000,  0.120449680000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.204310130000000,  0.120449680000000,  0.018645870000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.898196190000000,  0.379550320000000,  0.583860450000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.379550320000000,  0.583860450000000,  0.898196190000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.185664260000000,  0.481354130000000,  0.601803810000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.601803810000000,  0.916139550000000,  0.120449680000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.314335740000000,  0.898196190000000,  0.018645870000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.295689870000000,  0.481354130000000,  0.379550320000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.120449680000000,  0.601803810000000,  0.916139550000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.898196190000000,  0.018645870000000,  0.314335740000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.379550320000000,  0.295689870000000,  0.481354130000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.185664260000000,  0.204310130000000,  0.583860450000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.204310130000000,  0.583860450000000,  0.185664260000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.916139550000000,  0.120449680000000,  0.601803810000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.916139550000000,  0.295689870000000,  0.314335740000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.018645870000000,  0.314335740000000,  0.898196190000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.295689870000000,  0.314335740000000,  0.916139550000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.481354130000000,  0.379550320000000,  0.295689870000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.314335740000000,  0.916139550000000,  0.295689870000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.583860450000000,  0.898196190000000,  0.379550320000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.601803810000000,  0.185664260000000,  0.481354130000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.120449680000000,  0.018645870000000,  0.204310130000000 ]    mass: 15.999400  - symbol: Mg # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 50    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 51    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 24.305000  - symbol: Mg # 52    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 53    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000  - symbol: Mg # 54    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 55    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 56    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 24.305000  - symbol: Mg # 57    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 58    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000  - symbol: Mg # 59    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Al # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Si # 69    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 70    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 71    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 72    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 73    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 74    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 75    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 76    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 77    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 78    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 79    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 80    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.087159819517046,     0.087159819517046 ] # a*  - [     0.087159819517046,     0.000000000000000,     0.087159819517046 ] # b*  - [     0.087159819517046,     0.087159819517046,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.473176580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.473176580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.473176580000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.096943030000000,  0.698746840000000,  0.717392710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.846943030000000,  0.967392710000000,  0.551253160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.346943030000000,  0.532607290000000,  0.448746840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.532607290000000,  0.448746840000000,  0.346943030000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.467392710000000,  0.948746840000000,  0.153056970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.948746840000000,  0.153056970000000,  0.467392710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.551253160000000,  0.846943030000000,  0.967392710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.282607290000000,  0.596943030000000,  0.801253160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.698746840000000,  0.282607290000000,  0.403056970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.217392710000000,  0.403056970000000,  0.301253160000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.801253160000000,  0.282607290000000,  0.596943030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.282607290000000,  0.403056970000000,  0.698746840000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.301253160000000,  0.217392710000000,  0.403056970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.698746840000000,  0.717392710000000,  0.096943030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.717392710000000,  0.096943030000000,  0.698746840000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.596943030000000,  0.801253160000000,  0.282607290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.153056970000000,  0.532607290000000,  0.551253160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.403056970000000,  0.698746840000000,  0.282607290000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.532607290000000,  0.551253160000000,  0.153056970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.403056970000000,  0.301253160000000,  0.217392710000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.551253160000000,  0.153056970000000,  0.532607290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.153056970000000,  0.467392710000000,  0.948746840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.967392710000000,  0.551253160000000,  0.846943030000000 ]    mass: 15.999400    reduced_to: 23  - 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symbol: O  # 40    coordinates: [  0.403056970000000,  0.198746840000000,  0.717392710000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.846943030000000,  0.467392710000000,  0.448746840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.596943030000000,  0.301253160000000,  0.717392710000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.467392710000000,  0.448746840000000,  0.846943030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.596943030000000,  0.698746840000000,  0.782607290000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.448746840000000,  0.846943030000000,  0.467392710000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.846943030000000,  0.532607290000000,  0.051253160000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.032607290000000,  0.448746840000000,  0.153056970000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.551253160000000,  0.653056970000000,  0.467392710000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.596943030000000,  0.198746840000000,  0.217392710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.346943030000000,  0.467392710000000,  0.051253160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.846943030000000,  0.032607290000000,  0.948746840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.032607290000000,  0.948746840000000,  0.846943030000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.967392710000000,  0.448746840000000,  0.653056970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.448746840000000,  0.653056970000000,  0.967392710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.051253160000000,  0.346943030000000,  0.467392710000000 ]    mass: 15.999400    reduced_to: 7  - 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symbol: O  # 96    coordinates: [  0.051253160000000,  0.153056970000000,  0.967392710000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Mg # 97    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 98    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 98  - symbol: Mg # 99    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 99  - symbol: Mg # 100    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 100  - symbol: Mg # 101    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 101  - symbol: Mg # 102    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 102  - symbol: Mg # 103    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 103  - 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symbol: Al # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 128  - symbol: Si # 137    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 137  - symbol: Si # 138    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 138  - symbol: Si # 139    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 139  - symbol: Si # 140    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 140  - symbol: Si # 141    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 141  - symbol: Si # 142    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 142  - symbol: Si # 143    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 143  - symbol: Si # 144    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 144  - symbol: Si # 145    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 145  - symbol: Si # 146    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 146  - symbol: Si # 147    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 147  - symbol: Si # 148    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 148  - symbol: Si # 149    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 137  - symbol: Si # 150    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 138  - symbol: Si # 151    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 139  - symbol: Si # 152    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 140  - symbol: Si # 153    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 141  - symbol: Si # 154    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 142  - symbol: Si # 155    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 143  - symbol: Si # 156    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 144  - symbol: Si # 157    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 145  - symbol: Si # 158    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 146  - symbol: Si # 159    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 147  - symbol: Si # 160    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 148supercell:  lattice:  - [    11.473176580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.473176580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.473176580000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.096943030000000,  0.698746840000000,  0.717392710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.846943030000000,  0.967392710000000,  0.551253160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.346943030000000,  0.532607290000000,  0.448746840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.532607290000000,  0.448746840000000,  0.346943030000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.467392710000000,  0.948746840000000,  0.153056970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.948746840000000,  0.153056970000000,  0.467392710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.551253160000000,  0.846943030000000,  0.967392710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.282607290000000,  0.596943030000000,  0.801253160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.698746840000000,  0.282607290000000,  0.403056970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.217392710000000,  0.403056970000000,  0.301253160000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.801253160000000,  0.282607290000000,  0.596943030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.282607290000000,  0.403056970000000,  0.698746840000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.301253160000000,  0.217392710000000,  0.403056970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.698746840000000,  0.717392710000000,  0.096943030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.717392710000000,  0.096943030000000,  0.698746840000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.596943030000000,  0.801253160000000,  0.282607290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.153056970000000,  0.532607290000000,  0.551253160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.403056970000000,  0.698746840000000,  0.282607290000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.532607290000000,  0.551253160000000,  0.153056970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.403056970000000,  0.301253160000000,  0.217392710000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.551253160000000,  0.153056970000000,  0.532607290000000 ]    mass: 15.999400    reduced_to: 21  - 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