# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10399514-b14d-47d4-bb19-910be1451060/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 LiCaTa2O6F / Imma (74) / materials id 39511](https://mdr.nims.go.jp/datasets/a4bf3c8b-eed1-457e-af09-98dda50ea445)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.635051425000000,     3.688735060000000,     5.163385330000000 ] # a  - [     3.635051425000000,    -3.688735060000000,     5.163385330000000 ] # b  - [     3.635051425000000,     3.688735060000000,    -5.163385330000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: F  # 3    coordinates: [  0.880273620000000,  0.630273620000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.119726380000000,  0.369726380000000,  0.750000000000000 ]    mass: 18.998403  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: O  # 7    coordinates: [  0.181061210000000,  0.322197010000000,  0.256091140000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.184400060000000,  0.934400060000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.181061210000000,  0.924970070000000,  0.858864200000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.566105870000000,  0.322197010000000,  0.641135800000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.433894130000000,  0.075029930000000,  0.756091140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.424955160000000,  0.674955160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.566105870000000,  0.924970070000000,  0.243908860000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.575044840000000,  0.325044840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.433894130000000,  0.677802990000000,  0.358864200000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.818938790000000,  0.075029930000000,  0.141135800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.818938790000000,  0.677802990000000,  0.743908860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.815599940000000,  0.065599940000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Ta # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.135547821100494,     0.096835693647524 ] # a*  - [     0.137549635903707,     0.000000000000000,     0.096835693647524 ] # b*  - [     0.137549635903707,     0.135547821100494,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.270102850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.377470120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.326770659999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.630273620000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.369726380000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.130273620000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.869726380000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.198613470000000,  0.057477670000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.434400060000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.801386530000000,  0.057477670000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.698613470000000,  0.942522330000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.698613470000000,  0.057477670000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.750000000000000,  0.674955160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.301386530000000,  0.942522330000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.250000000000000,  0.325044840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.301386530000000,  0.057477670000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.198613470000000,  0.942522330000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.801386530000000,  0.942522330000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.250000000000000,  0.565599940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.698613470000000,  0.557477670000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.250000000000000,  0.934400060000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.301386530000000,  0.557477670000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.198613470000000,  0.442522330000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.198613470000000,  0.557477670000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.174955160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.801386530000000,  0.442522330000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.825044840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.801386530000000,  0.557477670000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.698613470000000,  0.442522330000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.301386530000000,  0.442522330000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.750000000000000,  0.065599940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Ta # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 43    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 40supercell:  lattice:  - [     7.270102850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.754940240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.326770659999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.125000000000000,  0.630273620000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.625000000000000,  0.630273620000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.375000000000000,  0.369726380000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.875000000000000,  0.369726380000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.375000000000000,  0.130273620000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.500000000000000,  0.875000000000000,  0.130273620000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.500000000000000,  0.125000000000000,  0.869726380000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 16    coordinates: [  0.500000000000000,  0.625000000000000,  0.869726380000000 ]    mass: 18.998403    reduced_to: 11  - symbol: Li # 17    coordinates: [  0.250000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.250000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.750000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.750000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 22    coordinates: [  0.750000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 23    coordinates: [  0.250000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.250000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.198613470000000,  0.028738835000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.198613470000000,  0.528738835000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.375000000000000,  0.434400060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.875000000000000,  0.434400060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.801386530000000,  0.028738835000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.801386530000000,  0.528738835000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.698613470000000,  0.471261165000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.698613470000000,  0.971261165000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.698613470000000,  0.028738835000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.698613470000000,  0.528738835000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.375000000000000,  0.674955160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.875000000000000,  0.674955160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.301386530000000,  0.471261165000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.301386530000000,  0.971261165000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.125000000000000,  0.325044840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.625000000000000,  0.325044840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.301386530000000,  0.028738835000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.301386530000000,  0.528738835000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.198613470000000,  0.471261165000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.198613470000000,  0.971261165000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.801386530000000,  0.471261165000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.801386530000000,  0.971261165000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.125000000000000,  0.565599940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.625000000000000,  0.565599940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.698613470000000,  0.278738835000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.698613470000000,  0.778738835000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.125000000000000,  0.934400060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.625000000000000,  0.934400060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.301386530000000,  0.278738835000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.301386530000000,  0.778738835000000,  0.623583540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.198613470000000,  0.221261165000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.198613470000000,  0.721261165000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.198613470000000,  0.278738835000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.198613470000000,  0.778738835000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.125000000000000,  0.174955160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.625000000000000,  0.174955160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.801386530000000,  0.221261165000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.801386530000000,  0.721261165000000,  0.123583540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.375000000000000,  0.825044840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.875000000000000,  0.825044840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.801386530000000,  0.278738835000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.801386530000000,  0.778738835000000,  0.876416460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.698613470000000,  0.221261165000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.698613470000000,  0.721261165000000,  0.376416460000000 ]    mass: 15.999400    reduced_to: 43  - 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