# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29bc8c3a-10ae-4794-adf1-04995e8dea67/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 Ta3TeI7 / P6_3mc (186) / materials id 29117](https://mdr.nims.go.jp/datasets/5dc92eb8-92c1-48cf-81b4-89f56b5a738c)

## 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:  - [     7.536823430000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.768411710000000,     6.527080550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.073411810000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.899100750000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.399100750000000 ]    mass: 127.600000  - symbol: I  # 3    coordinates: [  0.497768250000000,  0.995536500000000,  0.357608730000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.502231750000000,  0.004463500000000,  0.857608730000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.995536500000000,  0.497768250000000,  0.857608730000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.497768250000000,  0.502231750000000,  0.357608730000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.004463500000000,  0.502231750000000,  0.357608730000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.502231750000000,  0.497768250000000,  0.857608730000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.649206490000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.149206490000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.830916880000000,  0.169083120000000,  0.619020750000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.661833760000000,  0.830916880000000,  0.119020750000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.169083120000000,  0.338166240000000,  0.119020750000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.830916880000000,  0.661833760000000,  0.619020750000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.338166240000000,  0.169083120000000,  0.619020750000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.169083120000000,  0.830916880000000,  0.119020750000000 ]    mass: 126.904470  - symbol: Ta # 17    coordinates: [  0.131820140000000,  0.868179860000000,  0.750168110000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.263640280000000,  0.131820140000000,  0.250168110000000 ]    mass: 180.947880  - symbol: Ta # 19    coordinates: [  0.868179860000000,  0.736359720000000,  0.250168110000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.131820140000000,  0.263640280000000,  0.750168110000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.736359720000000,  0.868179860000000,  0.750168110000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.868179860000000,  0.131820140000000,  0.250168110000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.132681893013381,     0.076603926595726,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.153207853394731,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071055975160866 ] # c*unit_cell:  lattice:  - [     7.536823430000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.768411710000000,     6.527080550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.073411810000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.899100750000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.399100750000000 ]    mass: 127.600000    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.497768250000000,  0.995536500000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.502231750000000,  0.004463500000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.995536500000000,  0.497768250000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.497768250000000,  0.502231750000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.004463500000000,  0.502231750000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.502231750000000,  0.497768250000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.649206490000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.149206490000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.830916880000000,  0.169083120000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.661833760000000,  0.830916880000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.169083120000000,  0.338166240000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.830916880000000,  0.661833760000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.338166240000000,  0.169083120000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.169083120000000,  0.830916880000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.131820140000000,  0.868179860000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.263640280000000,  0.131820140000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 18  - symbol: Ta # 19    coordinates: [  0.868179860000000,  0.736359720000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.131820140000000,  0.263640280000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 20  - symbol: Ta # 21    coordinates: [  0.736359720000000,  0.868179860000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.868179860000000,  0.131820140000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 22supercell:  lattice:  - [    15.073646860000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.536823420000000,    13.054161100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.073411810000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.899100750000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.899100750000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.899100750000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.899100750000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.399100750000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.399100750000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.399100750000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.399100750000000 ]    mass: 127.600000    reduced_to: 5  - symbol: I  # 9    coordinates: [  0.248884125000000,  0.497768250000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.748884125000000,  0.497768250000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.248884125000000,  0.997768250000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.748884125000000,  0.997768250000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 13    coordinates: [  0.251115875000000,  0.002231750000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.751115875000000,  0.002231750000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.251115875000000,  0.502231750000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 16    coordinates: [  0.751115875000000,  0.502231750000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 17    coordinates: [  0.497768250000000,  0.248884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.997768250000000,  0.248884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.497768250000000,  0.748884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 20    coordinates: [  0.997768250000000,  0.748884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 21    coordinates: [  0.248884125000000,  0.251115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.748884125000000,  0.251115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.248884125000000,  0.751115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.748884125000000,  0.751115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.002231750000000,  0.251115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.502231750000000,  0.251115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.002231750000000,  0.751115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.502231750000000,  0.751115875000000,  0.357608730000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.251115875000000,  0.248884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.751115875000000,  0.248884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.251115875000000,  0.748884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.751115875000000,  0.748884125000000,  0.857608730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.649206490000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.649206490000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.649206490000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.649206490000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.149206490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.149206490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.149206490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.149206490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.415458440000000,  0.084541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.915458440000000,  0.084541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.415458440000000,  0.584541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.915458440000000,  0.584541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.330916880000000,  0.415458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.830916880000000,  0.415458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.330916880000000,  0.915458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.830916880000000,  0.915458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.084541560000000,  0.169083120000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.584541560000000,  0.169083120000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.084541560000000,  0.669083120000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.584541560000000,  0.669083120000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.415458440000000,  0.330916880000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.915458440000000,  0.330916880000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.415458440000000,  0.830916880000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.915458440000000,  0.830916880000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.169083120000000,  0.084541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.669083120000000,  0.084541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.169083120000000,  0.584541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.669083120000000,  0.584541560000000,  0.619020750000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.084541560000000,  0.415458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.584541560000000,  0.415458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.084541560000000,  0.915458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.584541560000000,  0.915458440000000,  0.119020750000000 ]    mass: 126.904470    reduced_to: 61  - symbol: Ta # 65    coordinates: [  0.065910070000000,  0.434089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 66    coordinates: [  0.565910070000000,  0.434089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 67    coordinates: [  0.065910070000000,  0.934089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 68    coordinates: [  0.565910070000000,  0.934089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 69    coordinates: [  0.131820140000000,  0.065910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 70    coordinates: [  0.631820140000000,  0.065910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 71    coordinates: [  0.131820140000000,  0.565910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 72    coordinates: [  0.631820140000000,  0.565910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 73    coordinates: [  0.434089930000000,  0.368179860000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 74    coordinates: [  0.934089930000000,  0.368179860000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 75    coordinates: [  0.434089930000000,  0.868179860000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 76    coordinates: [  0.934089930000000,  0.868179860000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 77    coordinates: [  0.065910070000000,  0.131820140000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 78    coordinates: [  0.565910070000000,  0.131820140000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 79    coordinates: [  0.065910070000000,  0.631820140000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 80    coordinates: [  0.565910070000000,  0.631820140000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 77  - symbol: Ta # 81    coordinates: [  0.368179860000000,  0.434089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 82    coordinates: [  0.868179860000000,  0.434089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 83    coordinates: [  0.368179860000000,  0.934089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 84    coordinates: [  0.868179860000000,  0.934089930000000,  0.750168110000000 ]    mass: 180.947880    reduced_to: 81  - symbol: Ta # 85    coordinates: [  0.434089930000000,  0.065910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 86    coordinates: [  0.934089930000000,  0.065910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 87    coordinates: [  0.434089930000000,  0.565910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 85  - symbol: Ta # 88    coordinates: [  0.934089930000000,  0.565910070000000,  0.250168110000000 ]    mass: 180.947880    reduced_to: 85born_effective_charge:- # 1 (Te)  - [ -0.067552980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.067552980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.397825440000000 ]- # 2 (Te)  - [ -0.067552980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.067552980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.397825440000000 ]- # 3 (I)  - [ -1.900614560000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.697043980000000, -0.194142380000000 ]  - [  0.000000000000000, -0.096871760000000, -0.605589080000000 ]- # 4 (I)  - [ -1.900614560000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.697043980000000,  0.194142380000000 ]  - [ -0.000000000000000,  0.096871760000000, -0.605589080000000 ]- # 5 (I)  - [ -0.997936625000000,  0.521161349118500, -0.168132232922526 ]  - [  0.521161348409071, -1.599721915000000, -0.097071189871204 ]  - [ -0.083893405123521, -0.048435880064266, -0.605589080000000 ]- # 6 (I)  - [ -0.997936625000000, -0.521161347735527, -0.168132232922526 ]  - [ -0.521161349792044, -1.599721915000000,  0.097071190128796 ]  - [ -0.083893405123521,  0.048435879935734, -0.605589080000000 ]- # 7 (I)  - [ -0.997936625000000,  0.521161349118500,  0.168132232922526 ]  - [  0.521161348409071, -1.599721915000000,  0.097071189871204 ]  - [  0.083893405123521,  0.048435880064266, -0.605589080000000 ]- # 8 (I)  - [ -0.997936625000000, -0.521161347735527,  0.168132232922526 ]  - [ -0.521161349792044, -1.599721915000000, -0.097071190128796 ]  - [  0.083893405123521, -0.048435879935734, -0.605589080000000 ]- # 9 (I)  - [ -0.546975990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.546975990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.072895320000000 ]- # 10 (I)  - [ -0.546975990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.546975990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.072895320000000 ]- # 11 (I)  - [ -0.475833120000000,  0.023746440000000, -0.280631440000000 ]  - [  0.023746440000000, -0.448413090000000,  0.162022640000000 ]  - [ -0.634084050000000,  0.366088600000000, -0.373259940000000 ]- # 12 (I)  - [ -0.475833117789443, -0.023746441245576, -0.280631441951376 ]  - [ -0.023746441306955, -0.448413092210557, -0.162022636190169 ]  - [ -0.634084053261408, -0.366088595322542, -0.373259940000000 ]- # 13 (I)  - [ -0.434703077210557,  0.000000001323118,  0.000000001951376 ]  - [  0.000000001229414, -0.489543132789443,  0.324045276190169 ]  - [  0.000000003261408,  0.732177195322542, -0.373259940000000 ]- # 14 (I)  - [ -0.434703077210557,  0.000000001323118, -0.000000001951376 ]  - [  0.000000001229414, -0.489543132789443, -0.324045276190169 ]  - [ -0.000000003261408, -0.732177195322542, -0.373259940000000 ]- # 15 (I)  - [ -0.475833117789443, -0.023746441245576,  0.280631441951376 ]  - [ -0.023746441306955, -0.448413092210557,  0.162022636190169 ]  - [  0.634084053261408,  0.366088595322542, -0.373259940000000 ]- # 16 (I)  - [ -0.475833120000000,  0.023746440000000,  0.280631440000000 ]  - [  0.023746440000000, -0.448413090000000, -0.162022640000000 ]  - [  0.634084050000000, -0.366088600000000, -0.373259940000000 ]- # 17 (Ta)  - [  2.290133830000000, -0.561770700000000,  1.270519340000000 ]  - [ -0.561770700000000,  1.641456910000000, -0.733534690000000 ]  - [  0.234899040000000, -0.135619020000000,  1.087159050000000 ]- # 18 (Ta)  - [  2.290133837301767,  0.561770695058296,  1.270519344843767 ]  - [  0.561770696510350,  1.641456902698233,  0.733534679663815 ]  - [  0.234899036788079,  0.135619025923093,  1.087159050000000 ]- # 19 (Ta)  - [  1.317118442698233,  0.000000003107296, -0.000000004843767 ]  - [  0.000000005324059,  2.614472297301766, -1.467069369663815 ]  - [  0.000000003211921, -0.271238045923093,  1.087159050000000 ]- # 20 (Ta)  - [  1.317118442698233,  0.000000003107296,  0.000000004843767 ]  - [  0.000000005324059,  2.614472297301766,  1.467069369663815 ]  - [ -0.000000003211921,  0.271238045923093,  1.087159050000000 ]- # 21 (Ta)  - [  2.290133837301767,  0.561770695058296, -1.270519344843767 ]  - [  0.561770696510350,  1.641456902698233, -0.733534679663815 ]  - [ -0.234899036788079, -0.135619025923093,  1.087159050000000 ]- # 22 (Ta)  - [  2.290133830000000, -0.561770700000000, -1.270519340000000 ]  - [ -0.561770700000000,  1.641456910000000,  0.733534690000000 ]  - [ -0.234899040000000,  0.135619020000000,  1.087159050000000 ]dielectric_constant:  - [ 10.260684940000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.260684940000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.417956730000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0776598100000000,  0.0003948600000000, -0.0040857500000000 ]  - [  -0.0000528700000000,  0.0000015400000000, -0.0048245300000000 ]  - [   0.0000262100000000,  0.0000450800000000, -0.0047716300000000 ]  - [   0.0000274800000000, -0.0000474500000000, -0.0048765100000000 ]  - [   0.0004741800000000,  0.0000018000000000, -0.0048238800000000 ]  - [   0.0000088700000000,  0.0000002400000000, -0.0048236600000000 ]  - [   0.0000159300000000,  0.0000049500000000, -0.0048255000000000 ]  - [   0.0000177800000000, -0.0000046200000000, -0.0048224300000000 ]  - [  -0.0000041400000000, -0.0018445600000000,  0.0044485000000000 ]  - [  -0.0000128500000000, -0.0018460000000000,  0.0044506900000000 ]  - [  -0.0000482300000000, -0.0018019600000000,  0.0044594800000000 ]  - [  -0.0000492900000000, -0.0018864600000000,  0.0044404600000000 ]  - [   0.0058774100000000,  0.0015438800000000,  0.0029746200000000 ]  - [   0.0057365100000000,  0.0021451900000000,  0.0058876600000000 ]  - [   0.0000820900000000,  0.0018437200000000,  0.0044481200000000 ]  - [   0.0000459900000000,  0.0018458900000000,  0.0044500200000000 ]  - [  -0.0015805900000000, -0.0009394800000000,  0.0044408300000000 ]  - [  -0.0001641800000000, -0.0039374500000000,  0.0059287200000000 ]  - [  -0.0016642100000000, -0.0010078500000000,  0.0044313500000000 ]  - [  -0.0003420700000000, -0.0030515800000000,  0.0044779600000000 ]  - [  -0.0015653300000000,  0.0008733600000000,  0.0044871300000000 ]  - [  -0.0015903500000000,  0.0009105400000000,  0.0044617100000000 ]  - [  -0.0016032000000000,  0.0009229900000000,  0.0044553900000000 ]  - [  -0.0016017300000000,  0.0008959500000000,  0.0044800400000000 ]  - 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[   0.0000589600000000,  0.0000004500000000, -0.0049575600000000 ]  - [  -0.0009435400000000,  0.0006174400000000,  0.0017853700000000 ]  - [  -0.0019211100000000,  0.0004272400000000,  0.0038202000000000 ]  - [  -0.0010507300000000,  0.0005762900000000,  0.0015511300000000 ]  - [  -0.0009900800000000,  0.0006128300000000,  0.0017434700000000 ]  - [  -0.0010706300000000, -0.0005982800000000,  0.0017056700000000 ]  - [  -0.0010324200000000, -0.0006032500000000,  0.0016580500000000 ]  - [  -0.0010538300000000, -0.0006335600000000,  0.0016730800000000 ]  - [   0.0000977800000000,  0.0000085500000000, -0.0001476500000000 ]  - [   0.0000765100000000,  0.0012140900000000,  0.0016685300000000 ]  - [   0.0000113600000000,  0.0012119400000000,  0.0016712100000000 ]  - [   0.0000051700000000,  0.0012151600000000,  0.0016404000000000 ]  - [   0.0000034400000000,  0.0012084700000000,  0.0017034000000000 ]  - [   0.0000973200000000, -0.0011733000000000,  0.0017143200000000 ]  - [   0.0000986900000000, -0.0012510300000000,  0.0016319100000000 ]  - 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[  -0.0023814300000000, -0.0013619400000000, -0.0028862000000000 ]  - [  -0.0023696000000000, -0.0013794700000000, -0.0028263600000000 ]  - [  -0.0023875600000000, -0.0013433700000000, -0.0028876800000000 ]  - [  -0.0000402800000000,  0.0027318600000000, -0.0028605500000000 ]  - [  -0.0000440800000000,  0.0027404700000000, -0.0028605200000000 ]  - [   0.0000190600000000,  0.0027355800000000, -0.0028593100000000 ]  - [  -0.0004575600000000,  0.0027430700000000, -0.0028644700000000 ]  - [   0.0066674400000000, -0.0028029600000000, -0.0027771200000000 ]  - [   0.0001999900000000, -0.0027364000000000, -0.0028615800000000 ]  - [   0.0000770800000000, -0.0031058100000000, -0.0028522900000000 ]  - [   0.0000764300000000, -0.0023645400000000, -0.0028779500000000 ]  - [   0.0026475400000000,  0.0012170300000000, -0.0028424000000000 ]  - [   0.0023429000000000,  0.0012384900000000, -0.0028539400000000 ]  - [   0.0027413400000000,  0.0018039200000000, -0.0028347700000000 ]  - [   0.0279893400000000,  0.0122377400000000,  0.0312497600000000 ]  - [   0.0023603300000000, -0.0013751600000000, -0.0028345300000000 ]  - [   0.0021528600000000, -0.0015125800000000, -0.0028180600000000 ]  - [   0.0023627200000000, -0.0013527000000000, -0.0028949700000000 ]  - [   0.0023528500000000, -0.0013958100000000, -0.0028362500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1621044600000000 ]  - [   0.0000000000000000, -0.0000599700000000, -0.0050111800000000 ]  - [   0.0000519300000000,  0.0000299800000000, -0.0050111800000000 ]  - [  -0.0000519300000000,  0.0000299800000000, -0.0050111800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0048092000000000 ]  - [   0.0000000000000000,  0.0000070900000000, -0.0048504700000000 ]  - [  -0.0000061400000000, -0.0000035400000000, -0.0048504700000000 ]  - [   0.0000061400000000, -0.0000035400000000, -0.0048504700000000 ]  - [   0.0000000000000000, -0.0018374200000000,  0.0044536300000000 ]  - [   0.0000000000000000, -0.0018636100000000,  0.0044397800000000 ]  - [   0.0000825400000000, -0.0018013700000000,  0.0045506400000000 ]  - [  -0.0000825400000000, -0.0018013700000000,  0.0045506400000000 ]  - [   0.0002124600000000,  0.0014488400000000,  0.0034858800000000 ]  - [  -0.0002124600000000,  0.0014488400000000,  0.0034858800000000 ]  - [   0.0000000000000000,  0.0018460300000000,  0.0044198900000000 ]  - [   0.0000000000000000,  0.0019653700000000,  0.0044641800000000 ]  - [  -0.0017020600000000, -0.0009826900000000,  0.0044641800000000 ]  - [  -0.0013609600000000, -0.0005404300000000,  0.0034858800000000 ]  - [  -0.0015987100000000, -0.0009230200000000,  0.0044198900000000 ]  - [  -0.0011485100000000, -0.0009084100000000,  0.0034858800000000 ]  - [  -0.0015187600000000,  0.0009721600000000,  0.0045506400000000 ]  - [  -0.0016139300000000,  0.0009318000000000,  0.0044397800000000 ]  - [  -0.0015912600000000,  0.0009187100000000,  0.0044536300000000 ]  - [  -0.0016013000000000,  0.0008292000000000,  0.0045506400000000 ]  - [   0.0015187600000000,  0.0009721600000000,  0.0045506400000000 ]  - [   0.0016139300000000,  0.0009318000000000,  0.0044397800000000 ]  - [   0.0016013000000000,  0.0008292000000000,  0.0045506400000000 ]  - [   0.0015912600000000,  0.0009187100000000,  0.0044536300000000 ]  - [   0.0013609600000000, -0.0005404300000000,  0.0034858800000000 ]  - [   0.0017020600000000, -0.0009826900000000,  0.0044641800000000 ]  - [   0.0015987100000000, -0.0009230200000000,  0.0044198900000000 ]  - [   0.0011485100000000, -0.0009084100000000,  0.0034858800000000 ]  - [   0.0000000000000000, -0.0017814200000000, -0.0050706600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0049699400000000 ]  - [  -0.0015427600000000,  0.0008907100000000, -0.0050706600000000 ]  - [   0.0015427600000000,  0.0008907100000000, -0.0050706600000000 ]  - [  -0.0000279500000000, -0.0000161400000000, -0.0050090600000000 ]  - [   0.0000279500000000, -0.0000161400000000, -0.0050090600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0049558200000000 ]  - [   0.0000000000000000,  0.0000322700000000, -0.0050090600000000 ]  - [  -0.0011109600000000,  0.0007061500000000,  0.0015279100000000 ]  - [  -0.0003872400000000,  0.0002235800000000,  0.0016279200000000 ]  - [  -0.0012943700000000,  0.0007473100000000,  0.0014543200000000 ]  - [  -0.0011670300000000,  0.0006090400000000,  0.0015279100000000 ]  - [  -0.0010612200000000, -0.0006204700000000,  0.0016096900000000 ]  - [  -0.0010432400000000, -0.0006023100000000,  0.0016634900000000 ]  - [  -0.0010679500000000, -0.0006088100000000,  0.0016096900000000 ]  - [  -0.0020342600000000, -0.0011744800000000,  0.0042059900000000 ]  - [   0.0000000000000000,  0.0023489600000000,  0.0042059900000000 ]  - [   0.0000000000000000,  0.0012046300000000,  0.0016634900000000 ]  - [  -0.0000067300000000,  0.0012292800000000,  0.0016096900000000 ]  - [   0.0000067300000000,  0.0012292800000000,  0.0016096900000000 ]  - [   0.0000560700000000, -0.0013151900000000,  0.0015279100000000 ]  - [  -0.0000560700000000, -0.0013151900000000,  0.0015279100000000 ]  - [   0.0000000000000000, -0.0014946100000000,  0.0014543200000000 ]  - [   0.0000000000000000, -0.0004471500000000,  0.0016279200000000 ]  - [   0.0003872400000000,  0.0002235800000000,  0.0016279200000000 ]  - [   0.0011109600000000,  0.0007061500000000,  0.0015279100000000 ]  - [   0.0012943700000000,  0.0007473100000000,  0.0014543200000000 ]  - [   0.0011670300000000,  0.0006090400000000,  0.0015279100000000 ]  - [   0.0010612200000000, -0.0006204700000000,  0.0016096900000000 ]  - [   0.0010432400000000, -0.0006023100000000,  0.0016634900000000 ]  - [   0.0020342600000000, -0.0011744800000000,  0.0042059900000000 ]  - [   0.0010679500000000, -0.0006088100000000,  0.0016096900000000 ]  - [  -0.0023693900000000,  0.0005366600000000, -0.0023669700000000 ]  - [  -0.0024685400000000,  0.0014252100000000, -0.0027264900000000 ]  - [  -0.0318593800000000,  0.0183940200000000,  0.0487936600000000 ]  - [  -0.0016494500000000,  0.0017836200000000, -0.0023669700000000 ]  - [  -0.0025558200000000, -0.0014756000000000, -0.0030597000000000 ]  - [  -0.0024062800000000, -0.0013666700000000, -0.0028284600000000 ]  - [  -0.0023960200000000, -0.0013833400000000, -0.0028062000000000 ]  - [  -0.0023867100000000, -0.0014005700000000, -0.0028284600000000 ]  - [   0.0000195700000000,  0.0027672300000000, -0.0028284600000000 ]  - [  -0.0000195700000000,  0.0027672300000000, -0.0028284600000000 ]  - [   0.0000000000000000,  0.0027666800000000, -0.0028062000000000 ]  - [   0.0000000000000000,  0.0029512000000000, -0.0030597000000000 ]  - [   0.0000000000000000, -0.0367880500000000,  0.0487936600000000 ]  - [   0.0000000000000000, -0.0028504300000000, -0.0027264900000000 ]  - [  -0.0007199300000000, -0.0023202800000000, -0.0023669700000000 ]  - [   0.0007199300000000, -0.0023202800000000, -0.0023669700000000 ]  - [   0.0023693900000000,  0.0005366600000000, -0.0023669700000000 ]  - [   0.0024685400000000,  0.0014252100000000, -0.0027264900000000 ]  - [   0.0016494500000000,  0.0017836200000000, -0.0023669700000000 ]  - [   0.0318593800000000,  0.0183940200000000,  0.0487936600000000 ]  - 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