# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b0b87d9-97ef-4b0c-b225-a179171bea3c/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 La3Ga5O12 / Ia-3d (230) / materials id 780561](https://mdr.nims.go.jp/datasets/7bede988-ea5b-4599-826d-406de1889f42)

## 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:  - [    -6.312094765000000,     6.312094765000000,     6.312094765000000 ] # a  - [     6.312094765000000,    -6.312094765000000,     6.312094765000000 ] # b  - [     6.312094765000000,     6.312094765000000,    -6.312094765000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.375000000000000,  0.125000000000000,  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: Ga # 13    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 26    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 27    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 28    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 30    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 32    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: O  # 33    coordinates: [  0.903117940000000,  0.020442470000000,  0.321151750000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.882675470000000,  0.403117940000000,  0.081966190000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.918033810000000,  0.300709280000000,  0.321151750000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.979557530000000,  0.678848250000000,  0.096882060000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.918033810000000,  0.117324530000000,  0.596882060000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.581966190000000,  0.178848250000000,  0.199290720000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.617324530000000,  0.418033810000000,  0.096882060000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.199290720000000,  0.117324530000000,  0.020442470000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.596882060000000,  0.178848250000000,  0.479557530000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.699290720000000,  0.678848250000000,  0.081966190000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.903117940000000,  0.382675470000000,  0.581966190000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.678848250000000,  0.081966190000000,  0.699290720000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.117324530000000,  0.020442470000000,  0.199290720000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.821151750000000,  0.520442470000000,  0.403117940000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.479557530000000,  0.382675470000000,  0.300709280000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.479557530000000,  0.596882060000000,  0.178848250000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.020442470000000,  0.199290720000000,  0.117324530000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.418033810000000,  0.096882060000000,  0.617324530000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.821151750000000,  0.800709280000000,  0.418033810000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.382675470000000,  0.300709280000000,  0.479557530000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.678848250000000,  0.096882060000000,  0.979557530000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.800709280000000,  0.418033810000000,  0.821151750000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.699290720000000,  0.520442470000000,  0.617324530000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.596882060000000,  0.918033810000000,  0.117324530000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.300709280000000,  0.479557530000000,  0.382675470000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.199290720000000,  0.581966190000000,  0.178848250000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.403117940000000,  0.081966190000000,  0.882675470000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.617324530000000,  0.699290720000000,  0.520442470000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.321151750000000,  0.903117940000000,  0.020442470000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.178848250000000,  0.199290720000000,  0.581966190000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.520442470000000,  0.403117940000000,  0.821151750000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.581966190000000,  0.903117940000000,  0.382675470000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.979557530000000,  0.800709280000000,  0.882675470000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.520442470000000,  0.617324530000000,  0.699290720000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.882675470000000,  0.979557530000000,  0.800709280000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.321151750000000,  0.918033810000000,  0.300709280000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.178848250000000,  0.479557530000000,  0.596882060000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.403117940000000,  0.821151750000000,  0.520442470000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.300709280000000,  0.321151750000000,  0.918033810000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.096882060000000,  0.617324530000000,  0.418033810000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.800709280000000,  0.882675470000000,  0.979557530000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.382675470000000,  0.581966190000000,  0.903117940000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.418033810000000,  0.821151750000000,  0.800709280000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.081966190000000,  0.882675470000000,  0.403117940000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.020442470000000,  0.321151750000000,  0.903117940000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.081966190000000,  0.699290720000000,  0.678848250000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.117324530000000,  0.596882060000000,  0.918033810000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.096882060000000,  0.979557530000000,  0.678848250000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.079213005921973,     0.079213005921973 ] # a*  - [     0.079213005921973,     0.000000000000000,     0.079213005921973 ] # b*  - [     0.079213005921973,     0.079213005921973,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.624189530000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.624189530000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.624189530000001 ] # 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,  0.625000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    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,  0.125000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    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: Ga # 25    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 30  - symbol: Ga # 31    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 32    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 32  - symbol: Ga # 33    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 40  - symbol: Ga # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 48    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 30  - symbol: Ga # 51    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 52    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 32  - symbol: Ga # 53    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 54    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 55    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 57    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 58    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 59    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 60    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 40  - symbol: Ga # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 62    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 63    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 64    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.719238140000000,  0.601913610000000,  0.301204330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.801204330000000,  0.280761860000000,  0.601913610000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.851913610000000,  0.469238140000000,  0.448795670000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.898086390000000,  0.198795670000000,  0.780761860000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.898086390000000,  0.698795670000000,  0.219238140000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.898086390000000,  0.301204330000000,  0.280761860000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.948795670000000,  0.148086390000000,  0.469238140000000 ]    mass: 15.999400    reduced_to: 71  - 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symbol: O  # 160    coordinates: [  0.280761860000000,  0.398086390000000,  0.698795670000000 ]    mass: 15.999400    reduced_to: 112supercell:  lattice:  - [    12.624189530000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.624189530000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.624189530000001 ] # 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,  0.625000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    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  - 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