# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42932fa6-d282-4e75-aa37-136c4b8e7659/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 Tb3Al5O12 / Ia-3d (230) / materials id 14387](https://mdr.nims.go.jp/datasets/085178c5-8e7c-4f47-a1fa-013c970d6c6e)

## 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:  - [    -6.009229175000000,     6.009229175000000,     6.009229175000000 ] # a  - [     6.009229175000000,    -6.009229175000000,     6.009229175000000 ] # b  - [     6.009229175000000,     6.009229175000000,    -6.009229175000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.097527090000000,  0.618171310000000,  0.418245940000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.418245940000000,  0.097527090000000,  0.618171310000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.881828690000000,  0.979355780000000,  0.800074630000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.699925370000000,  0.679281150000000,  0.081754060000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.820718850000000,  0.800074630000000,  0.418245940000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.520644220000000,  0.402472910000000,  0.820718850000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.679281150000000,  0.097527090000000,  0.979355780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.618171310000000,  0.418245940000000,  0.097527090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.618171310000000,  0.699925370000000,  0.520644220000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.979355780000000,  0.679281150000000,  0.097527090000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.800074630000000,  0.418245940000000,  0.820718850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.402472910000000,  0.081754060000000,  0.881828690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.081754060000000,  0.881828690000000,  0.402472910000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.097527090000000,  0.979355780000000,  0.679281150000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.520644220000000,  0.618171310000000,  0.699925370000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.699925370000000,  0.520644220000000,  0.618171310000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.418245940000000,  0.820718850000000,  0.800074630000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.800074630000000,  0.881828690000000,  0.979355780000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.402472910000000,  0.820718850000000,  0.520644220000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.381828690000000,  0.300074630000000,  0.479355780000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.081754060000000,  0.699925370000000,  0.679281150000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.679281150000000,  0.081754060000000,  0.699925370000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.820718850000000,  0.520644220000000,  0.402472910000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.881828690000000,  0.402472910000000,  0.081754060000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.902472910000000,  0.381828690000000,  0.581754060000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.581754060000000,  0.902472910000000,  0.381828690000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.118171310000000,  0.020644220000000,  0.199925370000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.300074630000000,  0.320718850000000,  0.918245940000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.179281150000000,  0.199925370000000,  0.581754060000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.479355780000000,  0.597527090000000,  0.179281150000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.320718850000000,  0.902472910000000,  0.020644220000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.381828690000000,  0.581754060000000,  0.902472910000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.118171310000000,  0.597527090000000,  0.918245940000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.179281150000000,  0.479355780000000,  0.597527090000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.320718850000000,  0.918245940000000,  0.300074630000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.020644220000000,  0.199925370000000,  0.118171310000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.918245940000000,  0.300074630000000,  0.320718850000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.597527090000000,  0.179281150000000,  0.479355780000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.199925370000000,  0.118171310000000,  0.020644220000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.581754060000000,  0.179281150000000,  0.199925370000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.300074630000000,  0.479355780000000,  0.381828690000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.479355780000000,  0.381828690000000,  0.300074630000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.902472910000000,  0.020644220000000,  0.320718850000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.918245940000000,  0.118171310000000,  0.597527090000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.597527090000000,  0.918245940000000,  0.118171310000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.199925370000000,  0.581754060000000,  0.179281150000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.020644220000000,  0.320718850000000,  0.902472910000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.979355780000000,  0.800074630000000,  0.881828690000000 ]    mass: 15.999400  - symbol: Al # 49    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 57    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 58    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 59    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 60    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 63    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Tb # 69    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 158.925350  - symbol: Tb # 70    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 158.925350  - symbol: Tb # 71    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 158.925350  - symbol: Tb # 72    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 158.925350  - symbol: Tb # 73    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 158.925350  - symbol: Tb # 74    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 75    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 76    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 158.925350  - symbol: Tb # 77    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 158.925350  - symbol: Tb # 78    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 158.925350  - symbol: Tb # 79    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 158.925350  - symbol: Tb # 80    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.083205347214936,     0.083205347214936 ] # a*  - [     0.083205347214936,     0.000000000000000,     0.083205347214936 ] # b*  - [     0.083205347214936,     0.083205347214936,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.018458350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.018458350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.018458350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.469445080000000,  0.948800860000000,  0.148726230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.648726230000000,  0.969445080000000,  0.448800860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.448800860000000,  0.351273770000000,  0.530554920000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.030554920000000,  0.051199140000000,  0.648726230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.198800860000000,  0.219445080000000,  0.601273770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.851273770000000,  0.969445080000000,  0.551199140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.698800860000000,  0.280554920000000,  0.398726230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.448800860000000,  0.648726230000000,  0.969445080000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.301199140000000,  0.219445080000000,  0.398726230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.898726230000000,  0.198800860000000,  0.780554920000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.719445080000000,  0.101273770000000,  0.698800860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.780554920000000,  0.101273770000000,  0.301199140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.601273770000000,  0.801199140000000,  0.280554920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.780554920000000,  0.898726230000000,  0.198800860000000 ]    mass: 15.999400    reduced_to: 14  - 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symbol: O  # 39    coordinates: [  0.469445080000000,  0.551199140000000,  0.648726230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.398726230000000,  0.801199140000000,  0.780554920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.780554920000000,  0.601273770000000,  0.698800860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.601273770000000,  0.698800860000000,  0.780554920000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.219445080000000,  0.101273770000000,  0.801199140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.398726230000000,  0.198800860000000,  0.719445080000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.219445080000000,  0.898726230000000,  0.698800860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.280554920000000,  0.898726230000000,  0.301199140000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.101273770000000,  0.801199140000000,  0.219445080000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.351273770000000,  0.530554920000000,  0.448800860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.969445080000000,  0.448800860000000,  0.648726230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.148726230000000,  0.469445080000000,  0.948800860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.948800860000000,  0.851273770000000,  0.030554920000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.530554920000000,  0.551199140000000,  0.148726230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.698800860000000,  0.719445080000000,  0.101273770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.351273770000000,  0.469445080000000,  0.051199140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.198800860000000,  0.780554920000000,  0.898726230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.948800860000000,  0.148726230000000,  0.469445080000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.801199140000000,  0.719445080000000,  0.898726230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.398726230000000,  0.698800860000000,  0.280554920000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.219445080000000,  0.601273770000000,  0.198800860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.280554920000000,  0.601273770000000,  0.801199140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.101273770000000,  0.301199140000000,  0.780554920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.280554920000000,  0.398726230000000,  0.698800860000000 ]    mass: 15.999400    reduced_to: 14  - 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symbol: O  # 79    coordinates: [  0.801199140000000,  0.219445080000000,  0.101273770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 80    coordinates: [  0.051199140000000,  0.851273770000000,  0.530554920000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 81    coordinates: [  0.198800860000000,  0.719445080000000,  0.398726230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.448800860000000,  0.148726230000000,  0.030554920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.948800860000000,  0.351273770000000,  0.969445080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.148726230000000,  0.969445080000000,  0.051199140000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.851273770000000,  0.469445080000000,  0.448800860000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.030554920000000,  0.448800860000000,  0.148726230000000 ]    mass: 15.999400    reduced_to: 38  - 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symbol: O  # 95    coordinates: [  0.601273770000000,  0.301199140000000,  0.719445080000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.851273770000000,  0.030554920000000,  0.948800860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Al # 97    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 98    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 98  - symbol: Al # 99    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 99  - symbol: Al # 100    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 100  - symbol: Al # 101    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 102    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 102  - 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symbol: Al # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 115  - symbol: Al # 136    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 116  - symbol: Tb # 137    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 137  - symbol: Tb # 138    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 138  - symbol: Tb # 139    coordinates: [  0.375000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 139  - symbol: Tb # 140    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 140  - symbol: Tb # 141    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 141  - symbol: Tb # 142    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 142  - symbol: Tb # 143    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 143  - symbol: Tb # 144    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 144  - symbol: Tb # 145    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 145  - symbol: Tb # 146    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 146  - symbol: Tb # 147    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 147  - symbol: Tb # 148    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 148  - symbol: Tb # 149    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 137  - symbol: Tb # 150    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 138  - symbol: Tb # 151    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 139  - symbol: Tb # 152    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 140  - symbol: Tb # 153    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 141  - symbol: Tb # 154    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 142  - symbol: Tb # 155    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 143  - symbol: Tb # 156    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 144  - symbol: Tb # 157    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 145  - symbol: Tb # 158    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 146  - symbol: Tb # 159    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 147  - symbol: Tb # 160    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 148supercell:  lattice:  - [    12.018458350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.018458350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.018458350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.469445080000000,  0.948800860000000,  0.148726230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.648726230000000,  0.969445080000000,  0.448800860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.448800860000000,  0.351273770000000,  0.530554920000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.030554920000000,  0.051199140000000,  0.648726230000000 ]    mass: 15.999400    reduced_to: 4  - 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