# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20850a45-5b07-45f3-9fc5-c6dd98502476/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 Tb2O3 / Ia-3 (206) / materials id 1056](https://mdr.nims.go.jp/datasets/c484cbe6-1580-4cdd-8c69-0ac63fb6d0ea)

## 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-3"  number: 206  Hall_symbol: "-I 2b 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:  - [    -5.305666285000000,     5.305666285000000,     5.305666285000000 ] # a  - [     5.305666285000000,    -5.305666285000000,     5.305666285000000 ] # b  - [     5.305666285000000,     5.305666285000000,    -5.305666285000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.729826490000000,  0.260130260000000,  0.771597050000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.988533210000000,  0.958229440000000,  0.728402950000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.511466790000000,  0.239869740000000,  0.969696230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.541770560000000,  0.530303770000000,  0.770173510000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.530303770000000,  0.770173510000000,  0.541770560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.771597050000000,  0.729826490000000,  0.260130260000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.958229440000000,  0.728402950000000,  0.988533210000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.969696230000000,  0.511466790000000,  0.239869740000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.260130260000000,  0.771597050000000,  0.729826490000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.728402950000000,  0.988533210000000,  0.958229440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.239869740000000,  0.969696230000000,  0.511466790000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.770173510000000,  0.541770560000000,  0.530303770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.041770560000000,  0.271597050000000,  0.011466790000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.760130260000000,  0.030303770000000,  0.488533210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.739869740000000,  0.228402950000000,  0.270173510000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.469696230000000,  0.229826490000000,  0.458229440000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.458229440000000,  0.469696230000000,  0.229826490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.228402950000000,  0.270173510000000,  0.739869740000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.488533210000000,  0.760130260000000,  0.030303770000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.271597050000000,  0.011466790000000,  0.041770560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.270173510000000,  0.739869740000000,  0.228402950000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.030303770000000,  0.488533210000000,  0.760130260000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.011466790000000,  0.041770560000000,  0.271597050000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.229826490000000,  0.458229440000000,  0.469696230000000 ]    mass: 15.999400  - symbol: Tb # 25    coordinates: [  0.750000000000000,  0.782389720000000,  0.032389720000000 ]    mass: 158.925350  - symbol: Tb # 26    coordinates: [  0.467610280000000,  0.250000000000000,  0.717610280000000 ]    mass: 158.925350  - symbol: Tb # 27    coordinates: [  0.717610280000000,  0.467610280000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 28    coordinates: [  0.032389720000000,  0.750000000000000,  0.782389720000000 ]    mass: 158.925350  - symbol: Tb # 29    coordinates: [  0.782389720000000,  0.032389720000000,  0.750000000000000 ]    mass: 158.925350  - symbol: Tb # 30    coordinates: [  0.250000000000000,  0.717610280000000,  0.467610280000000 ]    mass: 158.925350  - symbol: Tb # 31    coordinates: [  0.750000000000000,  0.282389720000000,  0.532389720000000 ]    mass: 158.925350  - symbol: Tb # 32    coordinates: [  0.967610280000000,  0.250000000000000,  0.217610280000000 ]    mass: 158.925350  - symbol: Tb # 33    coordinates: [  0.217610280000000,  0.967610280000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 34    coordinates: [  0.532389720000000,  0.750000000000000,  0.282389720000000 ]    mass: 158.925350  - symbol: Tb # 35    coordinates: [  0.282389720000000,  0.532389720000000,  0.750000000000000 ]    mass: 158.925350  - symbol: Tb # 36    coordinates: [  0.250000000000000,  0.217610280000000,  0.967610280000000 ]    mass: 158.925350  - symbol: Tb # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Tb # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.094238870886694,     0.094238870886694 ] # a*  - [     0.094238870886694,     0.000000000000000,     0.094238870886694 ] # b*  - [     0.094238870886694,     0.094238870886694,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.611332570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.611332570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.611332570000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.150950410000000,  0.620646640000000,  0.109179850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.349049590000000,  0.379353360000000,  0.609179850000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.349049590000000,  0.620646640000000,  0.890820150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.379353360000000,  0.390820150000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.390820150000000,  0.150950410000000,  0.379353360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.109179850000000,  0.150950410000000,  0.620646640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.379353360000000,  0.609179850000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.890820150000000,  0.349049590000000,  0.620646640000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.620646640000000,  0.109179850000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.609179850000000,  0.349049590000000,  0.379353360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.620646640000000,  0.890820150000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.150950410000000,  0.379353360000000,  0.390820150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.120646640000000,  0.890820150000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.879353360000000,  0.609179850000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.879353360000000,  0.390820150000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.109179850000000,  0.349049590000000,  0.120646640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.120646640000000,  0.109179850000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.390820150000000,  0.349049590000000,  0.879353360000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.150950410000000,  0.879353360000000,  0.609179850000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.890820150000000,  0.150950410000000,  0.120646640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.349049590000000,  0.879353360000000,  0.390820150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.609179850000000,  0.150950410000000,  0.879353360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.150950410000000,  0.120646640000000,  0.890820150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.349049590000000,  0.120646640000000,  0.109179850000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.650950410000000,  0.120646640000000,  0.609179850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.849049590000000,  0.879353360000000,  0.109179850000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.849049590000000,  0.120646640000000,  0.390820150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.879353360000000,  0.890820150000000,  0.650950410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.890820150000000,  0.650950410000000,  0.879353360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.609179850000000,  0.650950410000000,  0.120646640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.879353360000000,  0.109179850000000,  0.849049590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.390820150000000,  0.849049590000000,  0.120646640000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.120646640000000,  0.609179850000000,  0.650950410000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.109179850000000,  0.849049590000000,  0.879353360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.120646640000000,  0.390820150000000,  0.849049590000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.650950410000000,  0.879353360000000,  0.890820150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.620646640000000,  0.390820150000000,  0.650950410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.379353360000000,  0.109179850000000,  0.650950410000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.379353360000000,  0.890820150000000,  0.849049590000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.609179850000000,  0.849049590000000,  0.620646640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.620646640000000,  0.609179850000000,  0.849049590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.890820150000000,  0.849049590000000,  0.379353360000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.650950410000000,  0.379353360000000,  0.109179850000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.390820150000000,  0.650950410000000,  0.620646640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.849049590000000,  0.379353360000000,  0.890820150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.109179850000000,  0.650950410000000,  0.379353360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.650950410000000,  0.620646640000000,  0.390820150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.849049590000000,  0.620646640000000,  0.609179850000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Tb # 49    coordinates: [  0.032389720000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 49  - symbol: Tb # 50    coordinates: [  0.250000000000000,  0.467610280000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 50  - symbol: Tb # 51    coordinates: [  0.000000000000000,  0.250000000000000,  0.467610280000000 ]    mass: 158.925350    reduced_to: 51  - symbol: Tb # 52    coordinates: [  0.750000000000000,  0.032389720000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 52  - symbol: Tb # 53    coordinates: [  0.000000000000000,  0.750000000000000,  0.032389720000000 ]    mass: 158.925350    reduced_to: 53  - symbol: Tb # 54    coordinates: [  0.467610280000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 54  - symbol: Tb # 55    coordinates: [  0.032389720000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 56    coordinates: [  0.750000000000000,  0.467610280000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 56  - symbol: Tb # 57    coordinates: [  0.500000000000000,  0.750000000000000,  0.467610280000000 ]    mass: 158.925350    reduced_to: 57  - symbol: Tb # 58    coordinates: [  0.250000000000000,  0.032389720000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 58  - symbol: Tb # 59    coordinates: [  0.500000000000000,  0.250000000000000,  0.032389720000000 ]    mass: 158.925350    reduced_to: 59  - symbol: Tb # 60    coordinates: [  0.467610280000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 60  - symbol: Tb # 61    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 61  - symbol: Tb # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 62  - symbol: Tb # 63    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 63  - symbol: Tb # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 64  - symbol: Tb # 65    coordinates: [  0.532389720000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 49  - symbol: Tb # 66    coordinates: [  0.750000000000000,  0.967610280000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 50  - symbol: Tb # 67    coordinates: [  0.500000000000000,  0.750000000000000,  0.967610280000000 ]    mass: 158.925350    reduced_to: 51  - symbol: Tb # 68    coordinates: [  0.250000000000000,  0.532389720000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 52  - symbol: Tb # 69    coordinates: [  0.500000000000000,  0.250000000000000,  0.532389720000000 ]    mass: 158.925350    reduced_to: 53  - symbol: Tb # 70    coordinates: [  0.967610280000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 54  - symbol: Tb # 71    coordinates: [  0.532389720000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 55  - symbol: Tb # 72    coordinates: [  0.250000000000000,  0.967610280000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 56  - symbol: Tb # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.967610280000000 ]    mass: 158.925350    reduced_to: 57  - symbol: Tb # 74    coordinates: [  0.750000000000000,  0.532389720000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 58  - symbol: Tb # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.532389720000000 ]    mass: 158.925350    reduced_to: 59  - symbol: Tb # 76    coordinates: [  0.967610280000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 60  - symbol: Tb # 77    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 61  - symbol: Tb # 78    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 62  - symbol: Tb # 79    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 63  - symbol: Tb # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 64supercell:  lattice:  - [    10.611332570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.611332570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.611332570000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.150950410000000,  0.620646640000000,  0.109179850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.349049590000000,  0.379353360000000,  0.609179850000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.349049590000000,  0.620646640000000,  0.890820150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.379353360000000,  0.390820150000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.390820150000000,  0.150950410000000,  0.379353360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.109179850000000,  0.150950410000000,  0.620646640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.379353360000000,  0.609179850000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.890820150000000,  0.349049590000000,  0.620646640000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.620646640000000,  0.109179850000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.609179850000000,  0.349049590000000,  0.379353360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.620646640000000,  0.890820150000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.150950410000000,  0.379353360000000,  0.390820150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.120646640000000,  0.890820150000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.879353360000000,  0.609179850000000,  0.150950410000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.879353360000000,  0.390820150000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.109179850000000,  0.349049590000000,  0.120646640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.120646640000000,  0.109179850000000,  0.349049590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.390820150000000,  0.349049590000000,  0.879353360000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.150950410000000,  0.879353360000000,  0.609179850000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.890820150000000,  0.150950410000000,  0.120646640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.349049590000000,  0.879353360000000,  0.390820150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.609179850000000,  0.150950410000000,  0.879353360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.150950410000000,  0.120646640000000,  0.890820150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.349049590000000,  0.120646640000000,  0.109179850000000 ]    mass: 15.999400    reduced_to: 24  - 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