# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bd17bc2-a851-41f0-9546-203e05ab8686/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 MgTa2O6 / P4_2/mnm (136) / materials id 9650](https://mdr.nims.go.jp/datasets/d749906c-6d7f-462d-b708-74ada07efc27)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.730890120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.730890120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.186886570000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.702620060000000,  0.702620060000000,  0.675903870000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.297379940000000,  0.297379940000000,  0.675903870000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.702620060000000,  0.702620060000000,  0.324096130000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.202620060000000,  0.797379940000000,  0.175903870000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.797379940000000,  0.202620060000000,  0.175903870000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.797379940000000,  0.202620060000000,  0.824096130000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.310265820000000,  0.310265820000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.189734180000000,  0.810265820000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.810265820000000,  0.189734180000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.689734180000000,  0.689734180000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.297379940000000,  0.297379940000000,  0.324096130000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.202620060000000,  0.797379940000000,  0.824096130000000 ]    mass: 15.999400  - symbol: Mg # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.832231450000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.332231450000000 ]    mass: 180.947880  - symbol: Ta # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.167768550000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.667768550000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.211376712338438,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.211376712338438,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108850805153677 ] # c*unit_cell:  lattice:  - [     4.730890120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.730890120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.186886570000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.702620060000000,  0.702620060000000,  0.675903870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.297379940000000,  0.297379940000000,  0.675903870000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.702620060000000,  0.702620060000000,  0.324096130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.202620060000000,  0.797379940000000,  0.175903870000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.797379940000000,  0.202620060000000,  0.175903870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.797379940000000,  0.202620060000000,  0.824096130000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.310265820000000,  0.310265820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.189734180000000,  0.810265820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.810265820000000,  0.189734180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.689734180000000,  0.689734180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.297379940000000,  0.297379940000000,  0.324096130000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.202620060000000,  0.797379940000000,  0.824096130000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.832231450000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.332231450000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.167768550000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.667768550000000 ]    mass: 180.947880    reduced_to: 18supercell:  lattice:  - [     9.461780240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.461780240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.373773140000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.351310030000000,  0.351310030000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.851310030000000,  0.351310030000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.351310030000000,  0.851310030000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.851310030000000,  0.851310030000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.351310030000000,  0.351310030000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.851310030000000,  0.351310030000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.351310030000000,  0.851310030000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.851310030000000,  0.851310030000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.148689970000000,  0.148689970000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.648689970000000,  0.148689970000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.148689970000000,  0.648689970000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.648689970000000,  0.648689970000000,  0.337951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.148689970000000,  0.148689970000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.648689970000000,  0.148689970000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.148689970000000,  0.648689970000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.648689970000000,  0.648689970000000,  0.837951935000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.351310030000000,  0.351310030000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.851310030000000,  0.351310030000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.351310030000000,  0.851310030000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.851310030000000,  0.851310030000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.351310030000000,  0.351310030000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.851310030000000,  0.351310030000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.351310030000000,  0.851310030000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.851310030000000,  0.851310030000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.101310030000000,  0.398689970000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.601310030000000,  0.398689970000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.101310030000000,  0.898689970000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.601310030000000,  0.898689970000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.101310030000000,  0.398689970000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.601310030000000,  0.398689970000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.101310030000000,  0.898689970000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.601310030000000,  0.898689970000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.398689970000000,  0.101310030000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.898689970000000,  0.101310030000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.398689970000000,  0.601310030000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.898689970000000,  0.601310030000000,  0.087951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.398689970000000,  0.101310030000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.898689970000000,  0.101310030000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.398689970000000,  0.601310030000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.898689970000000,  0.601310030000000,  0.587951935000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.398689970000000,  0.101310030000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.898689970000000,  0.101310030000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.398689970000000,  0.601310030000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.898689970000000,  0.601310030000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.398689970000000,  0.101310030000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.898689970000000,  0.101310030000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.398689970000000,  0.601310030000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.898689970000000,  0.601310030000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.155132910000000,  0.155132910000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.655132910000000,  0.155132910000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.155132910000000,  0.655132910000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.655132910000000,  0.655132910000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.155132910000000,  0.155132910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.655132910000000,  0.155132910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.155132910000000,  0.655132910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.655132910000000,  0.655132910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.094867090000000,  0.405132910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.594867090000000,  0.405132910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.094867090000000,  0.905132910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.594867090000000,  0.905132910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.094867090000000,  0.405132910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.594867090000000,  0.405132910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.094867090000000,  0.905132910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.594867090000000,  0.905132910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.405132910000000,  0.094867090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.905132910000000,  0.094867090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.405132910000000,  0.594867090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.905132910000000,  0.594867090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.405132910000000,  0.094867090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.905132910000000,  0.094867090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.405132910000000,  0.594867090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.905132910000000,  0.594867090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.344867090000000,  0.344867090000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.844867090000000,  0.344867090000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.344867090000000,  0.844867090000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.844867090000000,  0.844867090000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.344867090000000,  0.344867090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.844867090000000,  0.344867090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.344867090000000,  0.844867090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.844867090000000,  0.844867090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.148689970000000,  0.148689970000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.648689970000000,  0.148689970000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.148689970000000,  0.648689970000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.648689970000000,  0.648689970000000,  0.162048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.148689970000000,  0.148689970000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.648689970000000,  0.148689970000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.148689970000000,  0.648689970000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.648689970000000,  0.648689970000000,  0.662048065000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.101310030000000,  0.398689970000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.601310030000000,  0.398689970000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.101310030000000,  0.898689970000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.601310030000000,  0.898689970000000,  0.412048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.101310030000000,  0.398689970000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.601310030000000,  0.398689970000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.101310030000000,  0.898689970000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.601310030000000,  0.898689970000000,  0.912048065000000 ]    mass: 15.999400    reduced_to: 89  - symbol: Mg # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 105    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 106    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 107    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 108    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 109    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 110    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 111    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Mg # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 105  - symbol: Ta # 113    coordinates: [  0.250000000000000,  0.250000000000000,  0.416115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 114    coordinates: [  0.750000000000000,  0.250000000000000,  0.416115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 115    coordinates: [  0.250000000000000,  0.750000000000000,  0.416115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 116    coordinates: [  0.750000000000000,  0.750000000000000,  0.416115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 117    coordinates: [  0.250000000000000,  0.250000000000000,  0.916115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 118    coordinates: [  0.750000000000000,  0.250000000000000,  0.916115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 119    coordinates: [  0.250000000000000,  0.750000000000000,  0.916115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 120    coordinates: [  0.750000000000000,  0.750000000000000,  0.916115725000000 ]    mass: 180.947880    reduced_to: 113  - symbol: Ta # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.166115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 122    coordinates: [  0.500000000000000,  0.000000000000000,  0.166115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 123    coordinates: [  0.000000000000000,  0.500000000000000,  0.166115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 124    coordinates: [  0.500000000000000,  0.500000000000000,  0.166115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 125    coordinates: [  0.000000000000000,  0.000000000000000,  0.666115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 126    coordinates: [  0.500000000000000,  0.000000000000000,  0.666115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 127    coordinates: [  0.000000000000000,  0.500000000000000,  0.666115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 128    coordinates: [  0.500000000000000,  0.500000000000000,  0.666115725000000 ]    mass: 180.947880    reduced_to: 121  - symbol: Ta # 129    coordinates: [  0.250000000000000,  0.250000000000000,  0.083884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 130    coordinates: [  0.750000000000000,  0.250000000000000,  0.083884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 131    coordinates: [  0.250000000000000,  0.750000000000000,  0.083884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 132    coordinates: [  0.750000000000000,  0.750000000000000,  0.083884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 133    coordinates: [  0.250000000000000,  0.250000000000000,  0.583884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 134    coordinates: [  0.750000000000000,  0.250000000000000,  0.583884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 135    coordinates: [  0.250000000000000,  0.750000000000000,  0.583884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 136    coordinates: [  0.750000000000000,  0.750000000000000,  0.583884275000000 ]    mass: 180.947880    reduced_to: 129  - symbol: Ta # 137    coordinates: [  0.000000000000000,  0.000000000000000,  0.333884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 138    coordinates: [  0.500000000000000,  0.000000000000000,  0.333884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 139    coordinates: [  0.000000000000000,  0.500000000000000,  0.333884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 140    coordinates: [  0.500000000000000,  0.500000000000000,  0.333884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 141    coordinates: [  0.000000000000000,  0.000000000000000,  0.833884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 142    coordinates: [  0.500000000000000,  0.000000000000000,  0.833884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 143    coordinates: [  0.000000000000000,  0.500000000000000,  0.833884275000000 ]    mass: 180.947880    reduced_to: 137  - symbol: Ta # 144    coordinates: [  0.500000000000000,  0.500000000000000,  0.833884275000000 ]    mass: 180.947880    reduced_to: 137born_effective_charge:- # 1 (O)  - [ -3.108894780000000, -1.776745990000000,  0.989424840000000 ]  - [ -1.776745990000000, -3.108894780000000,  0.989424840000000 ]  - [  0.841899970000000,  0.841899970000000, -2.456701910000000 ]- # 2 (O)  - [ -3.108894780000000, -1.776745990000000, -0.989424840000000 ]  - [ -1.776745990000000, -3.108894780000000, -0.989424840000000 ]  - [ -0.841899970000000, -0.841899970000000, -2.456701910000000 ]- # 3 (O)  - [ -3.108894780000000, -1.776745990000000, -0.989424840000000 ]  - [ -1.776745990000000, -3.108894780000000, -0.989424840000000 ]  - [ -0.841899970000000, -0.841899970000000, -2.456701910000000 ]- # 4 (O)  - [ -3.108894780000000,  1.776745990000000,  0.989424840000000 ]  - [  1.776745990000000, -3.108894780000000, -0.989424840000000 ]  - [  0.841899970000000, -0.841899970000000, -2.456701910000000 ]- # 5 (O)  - [ -3.108894780000000,  1.776745990000000, -0.989424840000000 ]  - [  1.776745990000000, -3.108894780000000,  0.989424840000000 ]  - [ -0.841899970000000,  0.841899970000000, -2.456701910000000 ]- # 6 (O)  - [ -3.108894780000000,  1.776745990000000,  0.989424840000000 ]  - [  1.776745990000000, -3.108894780000000, -0.989424840000000 ]  - [  0.841899970000000, -0.841899970000000, -2.456701910000000 ]- # 7 (O)  - [ -1.830200650000000, -0.570198590000000,  0.000000000000000 ]  - [ -0.570198590000000, -1.830200650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.161433510000000 ]- # 8 (O)  - [ -1.830200650000000,  0.570198590000000,  0.000000000000000 ]  - [  0.570198590000000, -1.830200650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.161433510000000 ]- # 9 (O)  - [ -1.830200650000000,  0.570198590000000,  0.000000000000000 ]  - [  0.570198590000000, -1.830200650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.161433510000000 ]- # 10 (O)  - [ -1.830200650000000, -0.570198590000000,  0.000000000000000 ]  - [ -0.570198590000000, -1.830200650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.161433510000000 ]- # 11 (O)  - [ -3.108894780000000, -1.776745990000000,  0.989424840000000 ]  - [ -1.776745990000000, -3.108894780000000,  0.989424840000000 ]  - [  0.841899970000000,  0.841899970000000, -2.456701910000000 ]- # 12 (O)  - [ -3.108894780000000,  1.776745990000000, -0.989424840000000 ]  - [  1.776745990000000, -3.108894780000000,  0.989424840000000 ]  - [ -0.841899970000000,  0.841899970000000, -2.456701910000000 ]- # 13 (Mg)  - [  2.321021440000000,  0.246891690000000,  0.000000000000000 ]  - [  0.246891700000000,  2.321021440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.516371720000000 ]- # 14 (Mg)  - [  2.321021440000000, -0.246891700000000,  0.000000000000000 ]  - [ -0.246891690000000,  2.321021440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.516371720000000 ]- # 15 (Ta)  - [  6.887479480000000, -0.787739860000000,  0.000000000000000 ]  - [ -0.787739860000000,  6.887479480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.816651460000000 ]- # 16 (Ta)  - [  6.887479480000000,  0.787739860000000,  0.000000000000000 ]  - [  0.787739860000000,  6.887479480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.816651460000000 ]- # 17 (Ta)  - [  6.887479480000000, -0.787739860000000,  0.000000000000000 ]  - [ -0.787739860000000,  6.887479480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.816651460000000 ]- # 18 (Ta)  - [  6.887479480000000,  0.787739860000000,  0.000000000000000 ]  - [  0.787739860000000,  6.887479480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.816651460000000 ]dielectric_constant:  - [  5.036217410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.036217410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.505320810000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1480097700000000, -0.0927489100000000,  0.0351904400000000 ]  - [   0.0059441700000000,  0.0017036300000000, -0.0007615800000000 ]  - [  -0.0009336600000000,  0.0017146600000000,  0.0003816700000000 ]  - [   0.0058046500000000,  0.0055094600000000, -0.0016235100000000 ]  - [  -0.0000036200000000,  0.0000062500000000, -0.0004250700000000 ]  - [   0.0001942700000000,  0.0001532700000000, -0.0004124200000000 ]  - [   0.0001111100000000,  0.0001538800000000, -0.0003934300000000 ]  - [   0.0002293900000000,  0.0002175800000000, -0.0004558300000000 ]  - [   0.0203539200000000,  0.0236008700000000,  0.0038927300000000 ]  - [   0.0000032600000000, -0.0028600300000000,  0.0003788100000000 ]  - [  -0.0021313900000000, -0.0028391700000000, -0.0004870000000000 ]  - [   0.0256908100000000,  0.0234613000000000,  0.0081588400000000 ]  - [  -0.0000879600000000, -0.0000822500000000, -0.0005033000000000 ]  - [  -0.0001404800000000, -0.0001535600000000, -0.0003919600000000 ]  - [  -0.0001679600000000, -0.0001534900000000, -0.0004150400000000 ]  - [  -0.0001300100000000, -0.0001367900000000, -0.0003867700000000 ]  - [  -0.0037190600000000, -0.0028931100000000, -0.0006575600000000 ]  - [   0.0019936000000000,  0.0005020600000000,  0.0002205600000000 ]  - [  -0.0004445100000000,  0.0005103800000000, -0.0004157300000000 ]  - [   0.0010834300000000,  0.0008811600000000,  0.0005706400000000 ]  - [  -0.0021330500000000, -0.0020854900000000, -0.0024788700000000 ]  - [   0.0006174200000000,  0.0002306100000000,  0.0002021100000000 ]  - [  -0.0001047200000000,  0.0002296700000000, -0.0001226500000000 ]  - [   0.0008812300000000,  0.0008444700000000,  0.0006909900000000 ]  - [  -0.0005557400000000,  0.0002966800000000,  0.0005734000000000 ]  - [   0.0017137700000000, -0.0018677400000000, -0.0025809100000000 ]  - [  -0.0007008200000000,  0.0007661300000000,  0.0005022500000000 ]  - [  -0.0000198100000000,  0.0003417200000000, -0.0002036700000000 ]  - [   0.0017195900000000, -0.0022192500000000, -0.0024002300000000 ]  - [  -0.0005637000000000, -0.0000867100000000,  0.0007608200000000 ]  - [  -0.0000120600000000,  0.0010853700000000, -0.0004501000000000 ]  - [  -0.0007039200000000,  0.0006733400000000,  0.0006400800000000 ]  - [  -0.0004007000000000,  0.0000873100000000, -0.0002920900000000 ]  - [   0.0009036700000000, -0.0006721200000000,  0.0005124600000000 ]  - [  -0.0023378000000000,  0.0022207700000000, -0.0028595100000000 ]  - [   0.0015758500000000, -0.0010831700000000,  0.0009646700000000 ]  - [  -0.0023373300000000,  0.0018670300000000, -0.0018398800000000 ]  - [   0.0015802300000000, -0.0003384000000000, -0.0002380000000000 ]  - [  -0.0004030600000000, -0.0003001000000000,  0.0002971200000000 ]  - [   0.0009042500000000, -0.0007657500000000,  0.0005029700000000 ]  - [  -0.0105167900000000,  0.0062310900000000,  0.0036086800000000 ]  - [   0.0054987000000000, -0.0025114500000000, -0.0011057700000000 ]  - [  -0.0105494800000000,  0.0120226500000000,  0.0097757400000000 ]  - [   0.0054907400000000, -0.0038380600000000, -0.0008628500000000 ]  - [   0.0000699700000000, -0.0000857600000000, -0.0003497900000000 ]  - [   0.0002302800000000, -0.0001905400000000, -0.0004000700000000 ]  - [   0.0000704900000000, -0.0001092300000000, -0.0004654900000000 ]  - [   0.0002297300000000, -0.0002149600000000, -0.0004150900000000 ]  - [  -0.0001897400000000, -0.0000966600000000, -0.0005486000000000 ]  - [   0.0001625500000000, -0.0001161300000000, -0.0007021600000000 ]  - [  -0.0002454700000000,  0.0000387000000000, -0.0006736700000000 ]  - [   0.0003106200000000,  0.0001936100000000, -0.0008092400000000 ]  - [   0.0099063700000000,  0.0072202500000000, -0.0226220800000000 ]  - [   0.0003260400000000, -0.0009156700000000,  0.0023012300000000 ]  - [  -0.0010999100000000, -0.0006196800000000,  0.0009993300000000 ]  - [   0.0010148800000000,  0.0012058600000000,  0.0025394300000000 ]  - [   0.0079642900000000, -0.0041199600000000,  0.0058241300000000 ]  - [   0.0097479600000000,  0.0037766500000000, -0.0183152000000000 ]  - [   0.0003354200000000,  0.0008969000000000,  0.0019347500000000 ]  - [  -0.0009453100000000,  0.0015202600000000,  0.0007710400000000 ]  - [   0.0002367600000000, -0.0002115700000000, -0.0007437500000000 ]  - [  -0.0001415900000000, -0.0001154900000000, -0.0005351800000000 ]  - [   0.0001168700000000,  0.0001534800000000, -0.0007441600000000 ]  - [  -0.0002012700000000,  0.0001661800000000, -0.0007390900000000 ]  - [  -0.0021236800000000, -0.0003753900000000,  0.0002338100000000 ]  - [   0.0013924100000000,  0.0002362000000000,  0.0019525300000000 ]  - [  -0.0042045600000000,  0.0049805200000000, -0.0100666900000000 ]  - [   0.0030292800000000, -0.0021455800000000,  0.0024230200000000 ]  - [  -0.0002494200000000,  0.0002201100000000, -0.0006747000000000 ]  - [   0.0001931300000000,  0.0000753700000000, -0.0007454000000000 ]  - [  -0.0001623900000000, -0.0000966100000000, -0.0005245800000000 ]  - [   0.0002118200000000, -0.0001968100000000, -0.0008230000000000 ]  - [  -0.0003497300000000, -0.0002798300000000, -0.0004480400000000 ]  - [   0.0002502400000000, -0.0000258100000000, -0.0007280300000000 ]  - [  -0.0001835100000000,  0.0001204000000000, -0.0006611300000000 ]  - [   0.0002624800000000,  0.0001948500000000, -0.0009579400000000 ]  - [  -0.0048242300000000, -0.0030292800000000, -0.0055467100000000 ]  - [   0.0033254700000000, -0.0001377300000000,  0.0024792100000000 ]  - [  -0.0006626700000000,  0.0011260900000000,  0.0010793400000000 ]  - [   0.0017654900000000,  0.0014444900000000,  0.0031321700000000 ]  - [  -0.0002747800000000,  0.0000322700000000,  0.0017483300000000 ]  - [   0.0003358900000000, -0.0006814500000000, -0.0006882800000000 ]  - [  -0.0012572200000000, -0.0006749600000000,  0.0004725300000000 ]  - [   0.0026784400000000,  0.0031074500000000, -0.0032288500000000 ]  - [   0.0015436200000000,  0.0016292100000000, -0.0025134700000000 ]  - [  -0.0003047500000000, -0.0002471600000000,  0.0001349600000000 ]  - [  -0.0000734200000000, -0.0002434300000000, -0.0001094200000000 ]  - [  -0.0005279500000000, -0.0005152200000000,  0.0005176000000000 ]  - [   0.0247087600000000, -0.0119993800000000, -0.0056357700000000 ]  - [   0.0249962300000000, -0.0061890700000000,  0.0169128600000000 ]  - [  -0.0014667000000000,  0.0038370600000000, -0.0009635500000000 ]  - [  -0.0014910500000000,  0.0025198000000000,  0.0003126300000000 ]  - [  -0.0001154500000000,  0.0001085200000000, -0.0003274300000000 ]  - [  -0.0001162100000000,  0.0000859300000000, -0.0004751900000000 ]  - [  -0.0001844700000000,  0.0002153900000000, -0.0003898200000000 ]  - [  -0.0001848700000000,  0.0001904600000000, -0.0004373800000000 ]  - [  -0.0000755900000000, -0.0000606500000000,  0.0001443300000000 ]  - [   0.0000552800000000, -0.0000380600000000,  0.0004057100000000 ]  - [  -0.0000450200000000,  0.0000263300000000,  0.0001406500000000 ]  - [   0.0000738300000000,  0.0000763700000000,  0.0010328800000000 ]  - [  -0.0030560000000000, -0.0028645100000000, -0.0001657800000000 ]  - [   0.0017431200000000, -0.0010373200000000,  0.0001160800000000 ]  - [  -0.0024136000000000,  0.0026246000000000,  0.0023789700000000 ]  - [   0.0026237500000000,  0.0008445800000000, -0.0044047400000000 ]  - [   0.0099143800000000,  0.0035619100000000, -0.0022603300000000 ]  - [  -0.0037549200000000,  0.0025831500000000,  0.0001513500000000 ]  - [   0.0026699800000000, -0.0015335200000000, -0.0006242400000000 ]  - [  -0.0025624100000000, -0.0019017200000000,  0.0021880000000000 ]  - [   0.0000755900000000,  0.0000427500000000,  0.0009571400000000 ]  - 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