# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/633c3c02-dcf9-4d05-9bcb-af8b2e508f81/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 Ta3SeI7 / P6_3mc (186) / materials id 29116](https://mdr.nims.go.jp/datasets/b3603f8b-3d86-4a9a-964a-261ba9442621)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.498589730000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.749294860000000,     6.493969190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.687502550000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.887437680000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.387437680000000 ]    mass: 78.960000  - symbol: I  # 3    coordinates: [  0.496987610000000,  0.993975210000000,  0.361983550000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.503012390000000,  0.006024790000000,  0.861983550000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.993975210000000,  0.496987610000000,  0.861983550000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.496987610000000,  0.503012390000000,  0.361983550000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.006024790000000,  0.503012390000000,  0.361983550000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.503012390000000,  0.496987610000000,  0.861983550000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.647718550000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.147718550000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.830898160000000,  0.169101840000000,  0.614898600000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.661796310000000,  0.830898160000000,  0.114898600000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.169101840000000,  0.338203690000000,  0.114898600000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.830898160000000,  0.661796310000000,  0.614898600000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.338203690000000,  0.169101840000000,  0.614898600000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.169101840000000,  0.830898160000000,  0.114898600000000 ]    mass: 126.904470  - symbol: Ta # 17    coordinates: [  0.130827840000000,  0.869172160000000,  0.750232460000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.261655690000000,  0.130827840000000,  0.250232460000000 ]    mass: 180.947880  - symbol: Ta # 19    coordinates: [  0.869172160000000,  0.738344310000000,  0.250232460000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.130827840000000,  0.261655690000000,  0.750232460000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.738344310000000,  0.869172160000000,  0.750232460000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.869172160000000,  0.130827840000000,  0.250232460000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.133358409515225,     0.076994513633227,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.153989027471810,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.073059347119537 ] # c*unit_cell:  lattice:  - [     7.498589730000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.749294860000000,     6.493969190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.687502550000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.887437680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.387437680000000 ]    mass: 78.960000    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.496987610000000,  0.993975210000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.503012390000000,  0.006024790000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.993975210000000,  0.496987610000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.496987610000000,  0.503012390000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.006024790000000,  0.503012390000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.503012390000000,  0.496987610000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.647718550000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.147718550000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.830898160000000,  0.169101840000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.661796310000000,  0.830898160000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.169101840000000,  0.338203690000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.830898160000000,  0.661796310000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.338203690000000,  0.169101840000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.169101840000000,  0.830898160000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.130827840000000,  0.869172160000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.261655690000000,  0.130827840000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 18  - symbol: Ta # 19    coordinates: [  0.869172160000000,  0.738344310000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.130827840000000,  0.261655690000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 20  - symbol: Ta # 21    coordinates: [  0.738344310000000,  0.869172160000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.869172160000000,  0.130827840000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 22supercell:  lattice:  - [    14.997179460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.498589720000000,    12.987938379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.687502550000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.887437680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.887437680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.887437680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.887437680000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.387437680000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.387437680000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.387437680000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.387437680000000 ]    mass: 78.960000    reduced_to: 5  - symbol: I  # 9    coordinates: [  0.248493805000000,  0.496987605000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.748493805000000,  0.496987605000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.248493805000000,  0.996987605000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.748493805000000,  0.996987605000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 13    coordinates: [  0.251506195000000,  0.003012395000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.751506195000000,  0.003012395000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.251506195000000,  0.503012395000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 16    coordinates: [  0.751506195000000,  0.503012395000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 17    coordinates: [  0.496987605000000,  0.248493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.996987605000000,  0.248493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.496987605000000,  0.748493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 20    coordinates: [  0.996987605000000,  0.748493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 21    coordinates: [  0.248493805000000,  0.251506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.748493805000000,  0.251506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.248493805000000,  0.751506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.748493805000000,  0.751506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.003012395000000,  0.251506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.503012395000000,  0.251506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.003012395000000,  0.751506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.503012395000000,  0.751506195000000,  0.361983550000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.251506195000000,  0.248493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.751506195000000,  0.248493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.251506195000000,  0.748493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.751506195000000,  0.748493805000000,  0.861983550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.647718550000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.647718550000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.647718550000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.647718550000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.147718550000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.147718550000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.147718550000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.147718550000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.415449080000000,  0.084550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.915449080000000,  0.084550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.415449080000000,  0.584550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.915449080000000,  0.584550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.330898155000000,  0.415449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.830898155000000,  0.415449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.330898155000000,  0.915449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.830898155000000,  0.915449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.084550920000000,  0.169101845000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.584550920000000,  0.169101845000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.084550920000000,  0.669101845000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.584550920000000,  0.669101845000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.415449080000000,  0.330898155000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.915449080000000,  0.330898155000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.415449080000000,  0.830898155000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.915449080000000,  0.830898155000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.169101845000000,  0.084550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.669101845000000,  0.084550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.169101845000000,  0.584550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.669101845000000,  0.584550920000000,  0.614898600000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.084550920000000,  0.415449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.584550920000000,  0.415449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.084550920000000,  0.915449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.584550920000000,  0.915449080000000,  0.114898600000000 ]    mass: 126.904470    reduced_to: 61  - symbol: Ta # 65    coordinates: [  0.065413920000000,  0.434586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 66    coordinates: [  0.565413920000000,  0.434586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 67    coordinates: [  0.065413920000000,  0.934586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 68    coordinates: [  0.565413920000000,  0.934586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 69    coordinates: [  0.130827845000000,  0.065413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 70    coordinates: [  0.630827845000000,  0.065413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 71    coordinates: [  0.130827845000000,  0.565413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 72    coordinates: [  0.630827845000000,  0.565413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 73    coordinates: [  0.434586080000000,  0.369172155000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 74    coordinates: [  0.934586080000000,  0.369172155000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 75    coordinates: [  0.434586080000000,  0.869172155000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 76    coordinates: [  0.934586080000000,  0.869172155000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 77    coordinates: [  0.065413920000000,  0.130827845000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 78    coordinates: [  0.565413920000000,  0.130827845000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 79    coordinates: [  0.065413920000000,  0.630827845000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 80    coordinates: [  0.565413920000000,  0.630827845000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 81    coordinates: [  0.369172155000000,  0.434586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 82    coordinates: [  0.869172155000000,  0.434586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 83    coordinates: [  0.369172155000000,  0.934586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 84    coordinates: [  0.869172155000000,  0.934586080000000,  0.750232460000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 85    coordinates: [  0.434586080000000,  0.065413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 86    coordinates: [  0.934586080000000,  0.065413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 87    coordinates: [  0.434586080000000,  0.565413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 88    coordinates: [  0.934586080000000,  0.565413920000000,  0.250232460000000 ]    mass: 180.947880    reduced_to: 85born_effective_charge:- # 1 (Se)  - [ -0.221795610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.221795610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.739899280000000 ]- # 2 (Se)  - [ -0.221795610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.221795610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.739899280000000 ]- # 3 (I)  - [ -2.072077510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.677341470000000, -0.214627560000000 ]  - [ -0.000000000000000, -0.053299560000000, -0.655065320000000 ]- # 4 (I)  - [ -2.072077510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.677341470000000,  0.214627560000000 ]  - [  0.000000000000000,  0.053299560000000, -0.655065320000000 ]- # 5 (I)  - [ -1.026025480000000,  0.603938421099708, -0.185872919062192 ]  - [  0.603938421114001, -1.723393500000000, -0.107313779856888 ]  - [ -0.046158773032636, -0.026649780035540, -0.655065320000000 ]- # 6 (I)  - [ -1.026025480000000, -0.603938419488903, -0.185872919062192 ]  - [ -0.603938422724806, -1.723393500000000,  0.107313780143112 ]  - [ -0.046158773032636,  0.026649779964460, -0.655065320000000 ]- # 7 (I)  - [ -1.026025480000000,  0.603938421099708,  0.185872919062192 ]  - [  0.603938421114001, -1.723393500000000,  0.107313779856888 ]  - [  0.046158773032636,  0.026649780035540, -0.655065320000000 ]- # 8 (I)  - [ -1.026025480000000, -0.603938419488903,  0.185872919062192 ]  - [ -0.603938422724806, -1.723393500000000, -0.107313780143112 ]  - [  0.046158773032636, -0.026649779964460, -0.655065320000000 ]- # 9 (I)  - [ -0.512675820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.512675820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.026552280000000 ]- # 10 (I)  - [ -0.512675820000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.512675820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.026552280000000 ]- # 11 (I)  - [ -0.454172420000000,  0.018160710000000, -0.278223880000000 ]  - [  0.018160710000000, -0.433202240000000,  0.160632630000000 ]  - [ -0.497182490000000,  0.287048450000000, -0.342619130000000 ]- # 12 (I)  - [ -0.454172421210762, -0.018160709252099, -0.278223877884025 ]  - [ -0.018160709349834, -0.433202238789238, -0.160632633236541 ]  - [ -0.497182495482923, -0.287048441268904, -0.342619130000000 ]- # 13 (I)  - [ -0.422717148789238, -0.000000000650381, -0.000000002115975 ]  - [ -0.000000000747686, -0.464657511210762,  0.321265263236541 ]  - [  0.000000005482923,  0.574096891268904, -0.342619130000000 ]- # 14 (I)  - [ -0.422717148789238, -0.000000000650381,  0.000000002115975 ]  - [ -0.000000000747686, -0.464657511210762, -0.321265263236541 ]  - [ -0.000000005482923, -0.574096891268904, -0.342619130000000 ]- # 15 (I)  - [ -0.454172421210762, -0.018160709252099,  0.278223877884025 ]  - [ -0.018160709349834, -0.433202238789238,  0.160632633236541 ]  - [  0.497182495482923,  0.287048441268904, -0.342619130000000 ]- # 16 (I)  - [ -0.454172420000000,  0.018160710000000,  0.278223880000000 ]  - [  0.018160710000000, -0.433202240000000, -0.160632630000000 ]  - [  0.497182490000000, -0.287048450000000, -0.342619130000000 ]- # 17 (Ta)  - [  2.424108960000000, -0.625076920000000,  1.177625840000000 ]  - [ -0.625076920000000,  1.702332300000000, -0.679902590000000 ]  - [  0.337084810000000, -0.194616010000000,  1.235466790000000 ]- # 18 (Ta)  - [  2.424108957039333,  0.625076920027364,  1.177625833461406 ]  - [  0.625076923391320,  1.702332302960667,  0.679902599511764 ]  - [  0.337084814094691,  0.194616003426860,  1.235466790000000 ]- # 19 (Ta)  - [  1.341443972960666, -0.000000003383923,  0.000000006538594 ]  - [ -0.000000000034760,  2.784997287039333, -1.359805189511764 ]  - [ -0.000000004094692, -0.389232013426860,  1.235466790000000 ]- # 20 (Ta)  - [  1.341443972960666, -0.000000003383923, -0.000000006538594 ]  - [ -0.000000000034760,  2.784997287039333,  1.359805189511764 ]  - [  0.000000004094692,  0.389232013426860,  1.235466790000000 ]- # 21 (Ta)  - [  2.424108957039333,  0.625076920027364, -1.177625833461406 ]  - [  0.625076923391320,  1.702332302960667, -0.679902599511764 ]  - [ -0.337084814094691, -0.194616003426860,  1.235466790000000 ]- # 22 (Ta)  - [  2.424108960000000, -0.625076920000000, -1.177625840000000 ]  - [ -0.625076920000000,  1.702332300000000,  0.679902590000000 ]  - [ -0.337084810000000,  0.194616010000000,  1.235466790000000 ]dielectric_constant:  - [ 10.312892489999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.312892480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.619210020000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0871495300000000,  0.0004995800000000, -0.0021483500000000 ]  - [   0.0000045800000000,  0.0000012600000000, -0.0030861100000000 ]  - [   0.0000229600000000,  0.0000118000000000, -0.0030011100000000 ]  - [   0.0000222400000000, -0.0000128300000000, -0.0031696700000000 ]  - [   0.0003477100000000,  0.0000029200000000, -0.0030877300000000 ]  - [   0.0000168600000000,  0.0000009700000000, -0.0030855900000000 ]  - [   0.0000109900000000, -0.0000009500000000, -0.0030821100000000 ]  - [   0.0000104800000000, -0.0000002100000000, -0.0030903000000000 ]  - [   0.0000041800000000, -0.0018148300000000,  0.0037740800000000 ]  - [  -0.0000102000000000, -0.0018147900000000,  0.0037739400000000 ]  - [  -0.0000687300000000, -0.0017565200000000,  0.0037826000000000 ]  - [  -0.0000694700000000, -0.0018728600000000,  0.0037675900000000 ]  - [   0.0051130000000000,  0.0017052800000000,  0.0028081200000000 ]  - [   0.0049816000000000,  0.0019221900000000,  0.0047113400000000 ]  - [   0.0000811700000000,  0.0018144400000000,  0.0037737500000000 ]  - [   0.0000611500000000,  0.0018163000000000,  0.0037743400000000 ]  - [  -0.0015336500000000, -0.0009202300000000,  0.0037523300000000 ]  - [  -0.0002893900000000, -0.0034139600000000,  0.0051719700000000 ]  - [  -0.0016097400000000, -0.0009738900000000,  0.0037653900000000 ]  - [  -0.0004932700000000, -0.0028647900000000,  0.0042286100000000 ]  - [  -0.0015333100000000,  0.0008626100000000,  0.0037736100000000 ]  - [  -0.0015715100000000,  0.0008986400000000,  0.0037844200000000 ]  - [  -0.0015791900000000,  0.0009136500000000,  0.0037752200000000 ]  - [  -0.0015982900000000,  0.0008669400000000,  0.0037677700000000 ]  - [   0.0016122600000000,  0.0009511200000000,  0.0037730600000000 ]  - [   0.0015712400000000,  0.0009175700000000,  0.0037628300000000 ]  - [   0.0015460800000000,  0.0009463500000000,  0.0037789900000000 ]  - [   0.0015652700000000,  0.0009011200000000,  0.0037720700000000 ]  - [   0.0028498100000000,  0.0016264500000000,  0.0023609500000000 ]  - [   0.0016109200000000, -0.0008943000000000,  0.0037957500000000 ]  - [   0.0015321500000000, -0.0008390300000000,  0.0037844300000000 ]  - [   0.0026450500000000,  0.0010324300000000,  0.0033220900000000 ]  - [  -0.0008834500000000, -0.0000156200000000, -0.0052294400000000 ]  - [  -0.0000286900000000,  0.0000004000000000, -0.0052305600000000 ]  - [   0.0015395500000000, -0.0013937600000000, -0.0058688900000000 ]  - [   0.0015396200000000,  0.0014065100000000, -0.0045984200000000 ]  - [   0.0000143200000000, -0.0000142700000000, -0.0052438000000000 ]  - [   0.0000137400000000,  0.0000156400000000, -0.0052191700000000 ]  - [   0.0000049500000000, -0.0000000300000000, -0.0052315300000000 ]  - [   0.0000450100000000,  0.0000010500000000, -0.0052317900000000 ]  - [  -0.0010910100000000,  0.0007316600000000,  0.0024882800000000 ]  - [  -0.0023833700000000,  0.0007405300000000,  0.0049730700000000 ]  - [  -0.0012253400000000,  0.0006591400000000,  0.0022798400000000 ]  - [  -0.0011640700000000,  0.0007188700000000,  0.0024510600000000 ]  - [  -0.0012403600000000, -0.0006984200000000,  0.0024130400000000 ]  - [  -0.0011982300000000, -0.0006992600000000,  0.0023848000000000 ]  - [  -0.0012232900000000, -0.0007267300000000,  0.0023844200000000 ]  - [  -0.0005712900000000, -0.0003877100000000,  0.0014467000000000 ]  - [   0.0000945400000000,  0.0014080700000000,  0.0023887100000000 ]  - [   0.0000141800000000,  0.0014041900000000,  0.0023908000000000 ]  - [  -0.0000005400000000,  0.0014007300000000,  0.0023646800000000 ]  - [  -0.0000014700000000,  0.0014093100000000,  0.0024150500000000 ]  - [   0.0001273200000000, -0.0013462500000000,  0.0024303500000000 ]  - [   0.0001280800000000, -0.0014624500000000,  0.0023527800000000 ]  - 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[   0.0026996300000000, -0.0015703800000000, -0.0033665000000000 ]  - [   0.0025662800000000, -0.0016532600000000, -0.0033250500000000 ]  - [   0.0026931400000000, -0.0015692700000000, -0.0034078600000000 ]  - [   0.0027113300000000, -0.0015935100000000, -0.0033803500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1675206000000000 ]  - [   0.0000000000000000, -0.0000977300000000, -0.0033847500000000 ]  - [   0.0000846400000000,  0.0000488700000000, -0.0033847500000000 ]  - [  -0.0000846400000000,  0.0000488700000000, -0.0033847500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0029135100000000 ]  - [   0.0000000000000000,  0.0000048700000000, -0.0031235700000000 ]  - [  -0.0000042100000000, -0.0000024300000000, -0.0031235700000000 ]  - [   0.0000042100000000, -0.0000024300000000, -0.0031235700000000 ]  - [   0.0000000000000000, -0.0018121600000000,  0.0037787100000000 ]  - [   0.0000000000000000, -0.0018382600000000,  0.0037671200000000 ]  - [   0.0001429900000000, -0.0017715300000000,  0.0038868000000000 ]  - [  -0.0001429900000000, -0.0017715300000000,  0.0038868000000000 ]  - [   0.0003502700000000,  0.0011781600000000,  0.0025693000000000 ]  - [  -0.0003502700000000,  0.0011781600000000,  0.0025693000000000 ]  - [   0.0000000000000000,  0.0017889600000000,  0.0037478100000000 ]  - [   0.0000000000000000,  0.0019977000000000,  0.0038013900000000 ]  - [  -0.0017300600000000, -0.0009988500000000,  0.0038013900000000 ]  - [  -0.0011954500000000, -0.0002857400000000,  0.0025693000000000 ]  - [  -0.0015492800000000, -0.0008944800000000,  0.0037478100000000 ]  - [  -0.0008451800000000, -0.0008924200000000,  0.0025693000000000 ]  - [  -0.0014626900000000,  0.0010095900000000,  0.0038868000000000 ]  - [  -0.0015919800000000,  0.0009191300000000,  0.0037671200000000 ]  - [  -0.0015693800000000,  0.0009060800000000,  0.0037787100000000 ]  - [  -0.0016056800000000,  0.0007619300000000,  0.0038868000000000 ]  - 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[   0.0000000000000000,  0.0000410400000000, -0.0052541400000000 ]  - [  -0.0012815800000000,  0.0007961100000000,  0.0022174200000000 ]  - [  -0.0003510900000000,  0.0002027000000000,  0.0022853800000000 ]  - [  -0.0014496000000000,  0.0008369300000000,  0.0021653500000000 ]  - [  -0.0013302400000000,  0.0007118300000000,  0.0022174200000000 ]  - [  -0.0012386200000000, -0.0007304500000000,  0.0023696400000000 ]  - [  -0.0012305200000000, -0.0007104400000000,  0.0023886500000000 ]  - [  -0.0012519000000000, -0.0007074500000000,  0.0023696400000000 ]  - [  -0.0016143900000000, -0.0009320700000000,  0.0041099000000000 ]  - [   0.0000000000000000,  0.0018641400000000,  0.0041099000000000 ]  - [   0.0000000000000000,  0.0014208800000000,  0.0023886500000000 ]  - [  -0.0000132800000000,  0.0014379000000000,  0.0023696400000000 ]  - [   0.0000132800000000,  0.0014379000000000,  0.0023696400000000 ]  - [   0.0000486600000000, -0.0015079400000000,  0.0022174200000000 ]  - [  -0.0000486600000000, -0.0015079400000000,  0.0022174200000000 ]  - 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[  -0.0026654600000000, -0.0015736100000000, -0.0033557200000000 ]  - [  -0.0027223300000000, -0.0015717400000000, -0.0033681100000000 ]  - [  -0.0026955200000000, -0.0015215500000000, -0.0033557200000000 ]  - [  -0.0000300600000000,  0.0030951600000000, -0.0033557200000000 ]  - [   0.0000300600000000,  0.0030951600000000, -0.0033557200000000 ]  - [   0.0000000000000000,  0.0031434700000000, -0.0033681100000000 ]  - [   0.0000000000000000,  0.0033817800000000, -0.0039446400000000 ]  - [   0.0000000000000000, -0.0379643800000000,  0.0521564700000000 ]  - [   0.0000000000000000, -0.0032685500000000, -0.0032365700000000 ]  - [  -0.0008052400000000, -0.0026683900000000, -0.0027842600000000 ]  - [   0.0008052400000000, -0.0026683900000000, -0.0027842600000000 ]  - [   0.0027135200000000,  0.0006368300000000, -0.0027842600000000 ]  - [   0.0028306500000000,  0.0016342800000000, -0.0032365700000000 ]  - [   0.0019082700000000,  0.0020315600000000, -0.0027842600000000 ]  - [   0.0328781100000000,  0.0189821900000000,  0.0521564700000000 ]  - 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