# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2682d31c-ac16-4f4e-bfc5-acda37fec1f0/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 Tb3Ga5O12 / Ia-3d (230) / materials id 5965](https://mdr.nims.go.jp/datasets/c00a503a-4286-4acf-a564-f34efc4b34a0)

## 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:  - [    -6.142584760000000,     6.142584760000000,     6.142584760000000 ] # a  - [     6.142584760000000,    -6.142584760000000,     6.142584760000000 ] # b  - [     6.142584760000000,     6.142584760000000,    -6.142584760000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.583578490000000,  0.906198510000000,  0.377459480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.377459480000000,  0.583578490000000,  0.906198510000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.293880990000000,  0.322620020000000,  0.916421510000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.471260970000000,  0.593801490000000,  0.177379980000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.322620020000000,  0.906198510000000,  0.028739030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.122540520000000,  0.028739030000000,  0.206119010000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.377459480000000,  0.293880990000000,  0.471260970000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.906198510000000,  0.377459480000000,  0.583578490000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.177379980000000,  0.206119010000000,  0.583578490000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.471260970000000,  0.377459480000000,  0.293880990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.906198510000000,  0.028739030000000,  0.322620020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.593801490000000,  0.916421510000000,  0.122540520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.916421510000000,  0.122540520000000,  0.593801490000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.293880990000000,  0.471260970000000,  0.377459480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.583578490000000,  0.177379980000000,  0.206119010000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.206119010000000,  0.583578490000000,  0.177379980000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.028739030000000,  0.322620020000000,  0.906198510000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.916421510000000,  0.293880990000000,  0.322620020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.028739030000000,  0.206119010000000,  0.122540520000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.822620020000000,  0.793880990000000,  0.416421510000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.177379980000000,  0.471260970000000,  0.593801490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.593801490000000,  0.177379980000000,  0.471260970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.206119010000000,  0.122540520000000,  0.028739030000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.122540520000000,  0.593801490000000,  0.916421510000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.416421510000000,  0.093801490000000,  0.622540520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.622540520000000,  0.416421510000000,  0.093801490000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.706119010000000,  0.677379980000000,  0.083578490000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.528739030000000,  0.406198510000000,  0.822620020000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.677379980000000,  0.093801490000000,  0.971260970000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.877459480000000,  0.971260970000000,  0.793880990000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.622540520000000,  0.706119010000000,  0.528739030000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.093801490000000,  0.622540520000000,  0.416421510000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.877459480000000,  0.406198510000000,  0.083578490000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.793880990000000,  0.877459480000000,  0.971260970000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.406198510000000,  0.822620020000000,  0.528739030000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.677379980000000,  0.083578490000000,  0.706119010000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.822620020000000,  0.528739030000000,  0.406198510000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.971260970000000,  0.793880990000000,  0.877459480000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.083578490000000,  0.706119010000000,  0.677379980000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.971260970000000,  0.677379980000000,  0.093801490000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.793880990000000,  0.416421510000000,  0.822620020000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.416421510000000,  0.822620020000000,  0.793880990000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.706119010000000,  0.528739030000000,  0.622540520000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.083578490000000,  0.877459480000000,  0.406198510000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.406198510000000,  0.083578490000000,  0.877459480000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.093801490000000,  0.971260970000000,  0.677379980000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.528739030000000,  0.622540520000000,  0.706119010000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.322620020000000,  0.916421510000000,  0.293880990000000 ]    mass: 15.999400  - symbol: Ga # 49    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 55    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 56    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 57    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 58    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 59    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 60    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 62    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 63    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Tb # 69    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 158.925350  - symbol: Tb # 70    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 71    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 158.925350  - symbol: Tb # 72    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 158.925350  - symbol: Tb # 73    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 158.925350  - symbol: Tb # 74    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 158.925350  - symbol: Tb # 75    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 158.925350  - symbol: Tb # 76    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 158.925350  - symbol: Tb # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 78    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 158.925350  - symbol: Tb # 79    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 158.925350  - symbol: Tb # 80    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.081398958180595,     0.081398958180595 ] # a*  - [     0.081398958180595,     0.000000000000000,     0.081398958180595 ] # b*  - [     0.081398958180595,     0.081398958180595,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.285169520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.285169520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.285169520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.350039750000000,  0.027419730000000,  0.556158760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.056158760000000,  0.850039750000000,  0.527419730000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.972580270000000,  0.943841240000000,  0.350039750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.649960250000000,  0.527419730000000,  0.943841240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.806158760000000,  0.222580270000000,  0.100039750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.556158760000000,  0.649960250000000,  0.472580270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.693841240000000,  0.777419730000000,  0.600039750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.027419730000000,  0.556158760000000,  0.350039750000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.806158760000000,  0.777419730000000,  0.399960250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.600039750000000,  0.693841240000000,  0.777419730000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.722580270000000,  0.600039750000000,  0.306158760000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.222580270000000,  0.899960250000000,  0.693841240000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.899960250000000,  0.693841240000000,  0.222580270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.777419730000000,  0.600039750000000,  0.693841240000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.899960250000000,  0.306158760000000,  0.277419730000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.777419730000000,  0.399960250000000,  0.806158760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.100039750000000,  0.806158760000000,  0.222580270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.850039750000000,  0.472580270000000,  0.443841240000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.649960250000000,  0.472580270000000,  0.556158760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.193841240000000,  0.222580270000000,  0.600039750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.943841240000000,  0.649960250000000,  0.527419730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.027419730000000,  0.443841240000000,  0.149960250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.472580270000000,  0.556158760000000,  0.649960250000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.193841240000000,  0.722580270000000,  0.399960250000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.649960250000000,  0.972580270000000,  0.443841240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.943841240000000,  0.149960250000000,  0.472580270000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.027419730000000,  0.056158760000000,  0.649960250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.350039750000000,  0.472580270000000,  0.056158760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.193841240000000,  0.777419730000000,  0.899960250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.443841240000000,  0.350039750000000,  0.527419730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.306158760000000,  0.222580270000000,  0.399960250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.972580270000000,  0.443841240000000,  0.649960250000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.806158760000000,  0.277419730000000,  0.600039750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.527419730000000,  0.443841240000000,  0.350039750000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.972580270000000,  0.556158760000000,  0.850039750000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.056158760000000,  0.649960250000000,  0.027419730000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.056158760000000,  0.350039750000000,  0.472580270000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.350039750000000,  0.527419730000000,  0.443841240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.149960250000000,  0.527419730000000,  0.556158760000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.899960250000000,  0.193841240000000,  0.777419730000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.222580270000000,  0.600039750000000,  0.193841240000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.100039750000000,  0.693841240000000,  0.722580270000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.222580270000000,  0.399960250000000,  0.306158760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.100039750000000,  0.306158760000000,  0.777419730000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.777419730000000,  0.100039750000000,  0.306158760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.277419730000000,  0.399960250000000,  0.693841240000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.399960250000000,  0.306158760000000,  0.222580270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.943841240000000,  0.350039750000000,  0.972580270000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.850039750000000,  0.527419730000000,  0.056158760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.556158760000000,  0.350039750000000,  0.027419730000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.472580270000000,  0.443841240000000,  0.850039750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.149960250000000,  0.027419730000000,  0.443841240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.306158760000000,  0.722580270000000,  0.600039750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.056158760000000,  0.149960250000000,  0.972580270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.193841240000000,  0.277419730000000,  0.100039750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.527419730000000,  0.056158760000000,  0.850039750000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.306158760000000,  0.277419730000000,  0.899960250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.100039750000000,  0.193841240000000,  0.277419730000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.222580270000000,  0.100039750000000,  0.806158760000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.722580270000000,  0.399960250000000,  0.193841240000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.399960250000000,  0.193841240000000,  0.722580270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.277419730000000,  0.100039750000000,  0.193841240000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.399960250000000,  0.806158760000000,  0.777419730000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.277419730000000,  0.899960250000000,  0.306158760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.600039750000000,  0.306158760000000,  0.722580270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.350039750000000,  0.972580270000000,  0.943841240000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.149960250000000,  0.972580270000000,  0.056158760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.693841240000000,  0.722580270000000,  0.100039750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.443841240000000,  0.149960250000000,  0.027419730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.527419730000000,  0.943841240000000,  0.649960250000000 ]    mass: 15.999400    reduced_to: 22  - 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symbol: Tb # 143    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 143  - symbol: Tb # 144    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 144  - symbol: Tb # 145    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 145  - symbol: Tb # 146    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 146  - symbol: Tb # 147    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 147  - symbol: Tb # 148    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 148  - symbol: Tb # 149    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 137  - symbol: Tb # 150    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 138  - symbol: Tb # 151    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 139  - symbol: Tb # 152    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 140  - symbol: Tb # 153    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 141  - symbol: Tb # 154    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 142  - symbol: Tb # 155    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 143  - symbol: Tb # 156    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 144  - symbol: Tb # 157    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 145  - symbol: Tb # 158    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 146  - symbol: Tb # 159    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 147  - symbol: Tb # 160    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 148supercell:  lattice:  - [    12.285169520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.285169520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.285169520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.350039750000000,  0.027419730000000,  0.556158760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.056158760000000,  0.850039750000000,  0.527419730000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.972580270000000,  0.943841240000000,  0.350039750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.649960250000000,  0.527419730000000,  0.943841240000000 ]    mass: 15.999400    reduced_to: 4  - 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