# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47e2fb14-d81f-4c80-81b1-5f9005723d72/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 SrLiTa2O6F / Imma (74) / materials id 39387](https://mdr.nims.go.jp/datasets/65d0caf3-b04c-431b-9681-97913f6cedb8)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.669396820000000,     3.724185895000000,     5.211699975000000 ] # a  - [     3.669396820000000,    -3.724185895000000,     5.211699975000000 ] # b  - [     3.669396820000000,     3.724185895000000,    -5.211699975000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.399386180000000,  0.149386180000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.600613820000000,  0.850613820000000,  0.750000000000000 ]    mass: 18.998403  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 5    coordinates: [  0.935704180000000,  0.180982320000000,  0.365341720000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.928064800000000,  0.178064800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.935704180000000,  0.570362460000000,  0.754721860000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.315640600000000,  0.180982320000000,  0.745278140000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.064295820000000,  0.819017680000000,  0.634658280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.311876380000000,  0.561876380000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.071935200000000,  0.821935200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.315640600000000,  0.570362460000000,  0.134658280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.064295820000000,  0.429637540000000,  0.245278140000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.684359400000000,  0.819017680000000,  0.254721860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.684359400000000,  0.429637540000000,  0.865341720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.688123620000000,  0.438123620000000,  0.250000000000000 ]    mass: 15.999400  - symbol: Sr # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Ta # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.134257530127937,     0.095937986146257 ] # a*  - [     0.136262177280679,     0.000000000000000,     0.095937986146257 ] # b*  - [     0.136262177280679,     0.134257530127937,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.338793640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.448371790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.423399950000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.750000000000000,  0.649386180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.750000000000000,  0.850613820000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.149386180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.350613820000000 ]    mass: 18.998403    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.805309930000000,  0.560031790000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.178064800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.194690070000000,  0.560031790000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.805309930000000,  0.939968210000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.194690070000000,  0.439968210000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.750000000000000,  0.561876380000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.321935200000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.194690070000000,  0.939968210000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.805309930000000,  0.439968210000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.194690070000000,  0.060031790000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.805309930000000,  0.060031790000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.938123620000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.305309930000000,  0.060031790000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.678064800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.694690070000000,  0.060031790000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.305309930000000,  0.439968210000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.694690070000000,  0.939968210000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.061876380000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.821935200000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.694690070000000,  0.439968210000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.305309930000000,  0.939968210000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.694690070000000,  0.560031790000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.305309930000000,  0.560031790000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.250000000000000,  0.438123620000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Sr # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Ta # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 40supercell:  lattice:  - [    14.677587279999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.448371790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.423399950000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.649386180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.649386180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.850613820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.850613820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.149386180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.149386180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.350613820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.350613820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.125000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.625000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.125000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 16    coordinates: [  0.625000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: O  # 17    coordinates: [  0.402654965000000,  0.560031790000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.902654965000000,  0.560031790000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.178064800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.178064800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.097345035000000,  0.560031790000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.597345035000000,  0.560031790000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.402654965000000,  0.939968210000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.902654965000000,  0.939968210000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.097345035000000,  0.439968210000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.597345035000000,  0.439968210000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.561876380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.561876380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.321935200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.321935200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.097345035000000,  0.939968210000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.597345035000000,  0.939968210000000,  0.375672390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.402654965000000,  0.439968210000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.902654965000000,  0.439968210000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.097345035000000,  0.060031790000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.597345035000000,  0.060031790000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.402654965000000,  0.060031790000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.902654965000000,  0.060031790000000,  0.624327610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.938123620000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.938123620000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.152654965000000,  0.060031790000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.652654965000000,  0.060031790000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.250000000000000,  0.678064800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.250000000000000,  0.678064800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.347345035000000,  0.060031790000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.847345035000000,  0.060031790000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.152654965000000,  0.439968210000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.652654965000000,  0.439968210000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 49    coordinates: [  0.347345035000000,  0.939968210000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.847345035000000,  0.939968210000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.250000000000000,  0.061876380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.061876380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.821935200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.821935200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.347345035000000,  0.439968210000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.847345035000000,  0.439968210000000,  0.875672390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.152654965000000,  0.939968210000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.652654965000000,  0.939968210000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.347345035000000,  0.560031790000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.847345035000000,  0.560031790000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.152654965000000,  0.560031790000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.652654965000000,  0.560031790000000,  0.124327610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.250000000000000,  0.438123620000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.250000000000000,  0.438123620000000 ]    mass: 15.999400    reduced_to: 39  - symbol: Sr # 65    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 67    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 68    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 67  - 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