# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abc56216-2eb1-4c1e-a1e3-17a2d08004c1/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 Lu2O3 / Ia-3 (206) / materials id 1427](https://mdr.nims.go.jp/datasets/11b3d71d-b553-461d-89de-b3c05486374d)

## 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:  - [    -5.115913985000000,     5.115913985000000,     5.115913985000000 ] # a  - [     5.115913985000000,    -5.115913985000000,     5.115913985000000 ] # b  - [     5.115913985000000,     5.115913985000000,    -5.115913985000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.271300530000000,  0.738830270000000,  0.227652320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.488822050000000,  0.761169730000000,  0.032470260000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.228699470000000,  0.456351790000000,  0.467529740000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.761169730000000,  0.032470260000000,  0.488822050000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.227652320000000,  0.271300530000000,  0.738830270000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.272347680000000,  0.011177950000000,  0.043648210000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.043648210000000,  0.272347680000000,  0.011177950000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.032470260000000,  0.488822050000000,  0.761169730000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.456351790000000,  0.467529740000000,  0.228699470000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.467529740000000,  0.228699470000000,  0.456351790000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.738830270000000,  0.227652320000000,  0.271300530000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.011177950000000,  0.043648210000000,  0.272347680000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.728699470000000,  0.261169730000000,  0.772347680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.511177950000000,  0.238830270000000,  0.967529740000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.771300530000000,  0.543648210000000,  0.532470260000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.238830270000000,  0.967529740000000,  0.511177950000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.988822050000000,  0.956351790000000,  0.727652320000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.261169730000000,  0.772347680000000,  0.728699470000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.532470260000000,  0.771300530000000,  0.543648210000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.543648210000000,  0.532470260000000,  0.771300530000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.967529740000000,  0.511177950000000,  0.238830270000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.956351790000000,  0.727652320000000,  0.988822050000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.727652320000000,  0.988822050000000,  0.956351790000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.772347680000000,  0.728699470000000,  0.261169730000000 ]    mass: 15.999400  - symbol: Lu # 25    coordinates: [  0.783710270000000,  0.033710270000000,  0.750000000000000 ]    mass: 174.966800  - symbol: Lu # 26    coordinates: [  0.250000000000000,  0.716289730000000,  0.466289730000000 ]    mass: 174.966800  - symbol: Lu # 27    coordinates: [  0.033710270000000,  0.750000000000000,  0.783710270000000 ]    mass: 174.966800  - symbol: Lu # 28    coordinates: [  0.750000000000000,  0.783710270000000,  0.033710270000000 ]    mass: 174.966800  - symbol: Lu # 29    coordinates: [  0.466289730000000,  0.250000000000000,  0.716289730000000 ]    mass: 174.966800  - symbol: Lu # 30    coordinates: [  0.716289730000000,  0.466289730000000,  0.250000000000000 ]    mass: 174.966800  - symbol: Lu # 31    coordinates: [  0.216289730000000,  0.966289730000000,  0.250000000000000 ]    mass: 174.966800  - symbol: Lu # 32    coordinates: [  0.750000000000000,  0.283710270000000,  0.533710270000000 ]    mass: 174.966800  - symbol: Lu # 33    coordinates: [  0.966289730000000,  0.250000000000000,  0.216289730000000 ]    mass: 174.966800  - symbol: Lu # 34    coordinates: [  0.250000000000000,  0.216289730000000,  0.966289730000000 ]    mass: 174.966800  - symbol: Lu # 35    coordinates: [  0.533710270000000,  0.750000000000000,  0.283710270000000 ]    mass: 174.966800  - symbol: Lu # 36    coordinates: [  0.283710270000000,  0.533710270000000,  0.750000000000000 ]    mass: 174.966800  - symbol: Lu # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.097734246796567,     0.097734246796567 ] # a*  - [     0.097734246796567,     0.000000000000000,     0.097734246796567 ] # b*  - [     0.097734246796567,     0.097734246796567,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.231827969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.231827969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.231827969999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.347591030000000,  0.880061290000000,  0.391239240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.152408970000000,  0.880061290000000,  0.608760760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.847591030000000,  0.619938710000000,  0.608760760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.380061290000000,  0.108760760000000,  0.652408970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.391239240000000,  0.347591030000000,  0.880061290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.391239240000000,  0.652408970000000,  0.619938710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.619938710000000,  0.391239240000000,  0.652408970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.608760760000000,  0.152408970000000,  0.880061290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.619938710000000,  0.608760760000000,  0.847591030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.608760760000000,  0.847591030000000,  0.619938710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.380061290000000,  0.891239240000000,  0.847591030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.652408970000000,  0.619938710000000,  0.391239240000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.152408970000000,  0.619938710000000,  0.108760760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.347591030000000,  0.619938710000000,  0.891239240000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.652408970000000,  0.880061290000000,  0.891239240000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.119938710000000,  0.391239240000000,  0.847591030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.847591030000000,  0.880061290000000,  0.108760760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.119938710000000,  0.608760760000000,  0.652408970000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.891239240000000,  0.652408970000000,  0.880061290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.880061290000000,  0.891239240000000,  0.652408970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.891239240000000,  0.347591030000000,  0.619938710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.880061290000000,  0.108760760000000,  0.847591030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.108760760000000,  0.847591030000000,  0.880061290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.108760760000000,  0.152408970000000,  0.619938710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.847591030000000,  0.380061290000000,  0.891239240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.652408970000000,  0.380061290000000,  0.108760760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.347591030000000,  0.119938710000000,  0.108760760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.880061290000000,  0.608760760000000,  0.152408970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.891239240000000,  0.847591030000000,  0.380061290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.891239240000000,  0.152408970000000,  0.119938710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.119938710000000,  0.891239240000000,  0.152408970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.108760760000000,  0.652408970000000,  0.380061290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.119938710000000,  0.108760760000000,  0.347591030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.108760760000000,  0.347591030000000,  0.119938710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.880061290000000,  0.391239240000000,  0.347591030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.152408970000000,  0.119938710000000,  0.891239240000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.652408970000000,  0.119938710000000,  0.608760760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.847591030000000,  0.119938710000000,  0.391239240000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.152408970000000,  0.380061290000000,  0.391239240000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.619938710000000,  0.891239240000000,  0.347591030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.347591030000000,  0.380061290000000,  0.608760760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.619938710000000,  0.108760760000000,  0.152408970000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.391239240000000,  0.152408970000000,  0.380061290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.380061290000000,  0.391239240000000,  0.152408970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.391239240000000,  0.847591030000000,  0.119938710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.380061290000000,  0.608760760000000,  0.347591030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.608760760000000,  0.347591030000000,  0.380061290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.608760760000000,  0.652408970000000,  0.119938710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Lu # 49    coordinates: [  0.000000000000000,  0.750000000000000,  0.033710270000000 ]    mass: 174.966800    reduced_to: 49  - symbol: Lu # 50    coordinates: [  0.466289730000000,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 50  - symbol: Lu # 51    coordinates: [  0.250000000000000,  0.533710270000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 51  - symbol: Lu # 52    coordinates: [  0.033710270000000,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 52  - symbol: Lu # 53    coordinates: [  0.250000000000000,  0.466289730000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 53  - symbol: Lu # 54    coordinates: [  0.500000000000000,  0.750000000000000,  0.966289730000000 ]    mass: 174.966800    reduced_to: 54  - symbol: Lu # 55    coordinates: [  0.500000000000000,  0.750000000000000,  0.466289730000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 56    coordinates: [  0.033710270000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 56  - symbol: Lu # 57    coordinates: [  0.250000000000000,  0.966289730000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 57  - symbol: Lu # 58    coordinates: [  0.466289730000000,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 58  - symbol: Lu # 59    coordinates: [  0.250000000000000,  0.033710270000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 59  - symbol: Lu # 60    coordinates: [  0.000000000000000,  0.750000000000000,  0.533710270000000 ]    mass: 174.966800    reduced_to: 60  - symbol: Lu # 61    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 61  - symbol: Lu # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 62  - symbol: Lu # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 63  - symbol: Lu # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 64  - symbol: Lu # 65    coordinates: [  0.500000000000000,  0.250000000000000,  0.533710270000000 ]    mass: 174.966800    reduced_to: 49  - symbol: Lu # 66    coordinates: [  0.966289730000000,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 50  - symbol: Lu # 67    coordinates: [  0.750000000000000,  0.033710270000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 51  - symbol: Lu # 68    coordinates: [  0.533710270000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 52  - symbol: Lu # 69    coordinates: [  0.750000000000000,  0.966289730000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 53  - symbol: Lu # 70    coordinates: [  0.000000000000000,  0.250000000000000,  0.466289730000000 ]    mass: 174.966800    reduced_to: 54  - symbol: Lu # 71    coordinates: [  0.000000000000000,  0.250000000000000,  0.966289730000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 72    coordinates: [  0.533710270000000,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 56  - symbol: Lu # 73    coordinates: [  0.750000000000000,  0.466289730000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 57  - symbol: Lu # 74    coordinates: [  0.966289730000000,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 58  - symbol: Lu # 75    coordinates: [  0.750000000000000,  0.533710270000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 59  - symbol: Lu # 76    coordinates: [  0.500000000000000,  0.250000000000000,  0.033710270000000 ]    mass: 174.966800    reduced_to: 60  - symbol: Lu # 77    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 61  - symbol: Lu # 78    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 62  - symbol: Lu # 79    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 63  - symbol: Lu # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 64supercell:  lattice:  - [    10.231827969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.231827969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.231827969999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.347591030000000,  0.880061290000000,  0.391239240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.152408970000000,  0.880061290000000,  0.608760760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.847591030000000,  0.619938710000000,  0.608760760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.380061290000000,  0.108760760000000,  0.652408970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.391239240000000,  0.347591030000000,  0.880061290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.391239240000000,  0.652408970000000,  0.619938710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.619938710000000,  0.391239240000000,  0.652408970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.608760760000000,  0.152408970000000,  0.880061290000000 ]    mass: 15.999400    reduced_to: 8  - 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