# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/753e34ce-dd34-4e81-82ec-1f13b13ba43c/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 NbTeBr3 / P2/c (13) / materials id 28038](https://mdr.nims.go.jp/datasets/8938b6d4-af9e-4d44-bab0-4694d8993130)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.625439330000000,     0.000000000000000,    -0.032668310000000 ] # a  - [     0.000000000000000,     7.159709180000000,     0.000000000000000 ] # b  - [    -1.735183600000000,     0.000000000000000,    12.449018460000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.151152940000000,  0.321316040000000,  0.045217830000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.848847060000000,  0.321316040000000,  0.454782170000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.848847060000000,  0.678683960000000,  0.954782170000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.151152940000000,  0.678683960000000,  0.545217830000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.634811980000000,  0.219352770000000,  0.936062160000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.365188020000000,  0.219352770000000,  0.563937840000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.365188020000000,  0.780647230000000,  0.063937840000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.634811980000000,  0.780647230000000,  0.436062160000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.748280480000000,  0.552017510000000,  0.695312680000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.251719520000000,  0.552017510000000,  0.804687320000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.251719520000000,  0.447982490000000,  0.304687320000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.748280480000000,  0.447982490000000,  0.195312680000000 ]    mass: 79.904000  - symbol: Nb # 13    coordinates: [  0.930280880000000,  0.644213090000000,  0.352473580000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.069719120000000,  0.644213090000000,  0.147526420000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.069719120000000,  0.355786910000000,  0.647526420000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.930280880000000,  0.355786910000000,  0.852473580000000 ]    mass: 92.906380  - symbol: Te # 17    coordinates: [  0.191109480000000,  0.927125710000000,  0.305510650000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.808890520000000,  0.927125710000000,  0.194489350000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.808890520000000,  0.072874290000000,  0.694489350000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.191109480000000,  0.072874290000000,  0.805510650000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.151037189351138,     0.000000000000000,     0.021052041556069 ] # a*  - [     0.000000000000000,     0.139670477509535,     0.000000000000000 ] # b*  - [     0.000396346887837,     0.000000000000000,     0.080382862137686 ] # c*unit_cell:  lattice:  - [     6.625439330000000,     0.000000000000000,    -0.032668310000000 ] # a  - [     0.000000000000000,     7.159709180000000,     0.000000000000000 ] # b  - [    -1.735183600000000,     0.000000000000000,    12.449018460000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.151152940000000,  0.321316040000000,  0.045217830000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.848847060000000,  0.321316040000000,  0.454782170000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.848847060000000,  0.678683960000000,  0.954782170000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.151152940000000,  0.678683960000000,  0.545217830000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.634811980000000,  0.219352770000000,  0.936062160000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.365188020000000,  0.219352770000000,  0.563937840000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.365188020000000,  0.780647230000000,  0.063937840000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.634811980000000,  0.780647230000000,  0.436062160000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.748280480000000,  0.552017510000000,  0.695312680000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.251719520000000,  0.552017510000000,  0.804687320000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.251719520000000,  0.447982490000000,  0.304687320000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.748280480000000,  0.447982490000000,  0.195312680000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.930280880000000,  0.644213090000000,  0.352473580000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.069719120000000,  0.644213090000000,  0.147526420000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.069719120000000,  0.355786910000000,  0.647526420000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.930280880000000,  0.355786910000000,  0.852473580000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.191109480000000,  0.927125710000000,  0.305510650000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.808890520000000,  0.927125710000000,  0.194489350000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.808890520000000,  0.072874290000000,  0.694489350000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.191109480000000,  0.072874290000000,  0.805510650000000 ]    mass: 127.600000    reduced_to: 20supercell:  lattice:  - [    13.250878660000000,     0.000000000000000,    -0.065336620000000 ] # a  - [     0.000000000000000,    14.319418360000000,     0.000000000000000 ] # b  - [    -1.735183600000000,     0.000000000000000,    12.449018460000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.075576470000000,  0.160658020000000,  0.045217830000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.575576470000000,  0.160658020000000,  0.045217830000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.075576470000000,  0.660658020000000,  0.045217830000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.575576470000000,  0.660658020000000,  0.045217830000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.424423530000000,  0.160658020000000,  0.454782170000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.924423530000000,  0.160658020000000,  0.454782170000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.424423530000000,  0.660658020000000,  0.454782170000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.924423530000000,  0.660658020000000,  0.454782170000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 9    coordinates: [  0.424423530000000,  0.339341980000000,  0.954782170000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.924423530000000,  0.339341980000000,  0.954782170000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.424423530000000,  0.839341980000000,  0.954782170000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.924423530000000,  0.839341980000000,  0.954782170000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.075576470000000,  0.339341980000000,  0.545217830000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.575576470000000,  0.339341980000000,  0.545217830000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.075576470000000,  0.839341980000000,  0.545217830000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.575576470000000,  0.839341980000000,  0.545217830000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.317405990000000,  0.109676385000000,  0.936062160000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.817405990000000,  0.109676385000000,  0.936062160000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.317405990000000,  0.609676385000000,  0.936062160000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.817405990000000,  0.609676385000000,  0.936062160000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 21    coordinates: [  0.182594010000000,  0.109676385000000,  0.563937840000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.682594010000000,  0.109676385000000,  0.563937840000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.182594010000000,  0.609676385000000,  0.563937840000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 24    coordinates: [  0.682594010000000,  0.609676385000000,  0.563937840000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 25    coordinates: [  0.182594010000000,  0.390323615000000,  0.063937840000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.682594010000000,  0.390323615000000,  0.063937840000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.182594010000000,  0.890323615000000,  0.063937840000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.682594010000000,  0.890323615000000,  0.063937840000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.317405990000000,  0.390323615000000,  0.436062160000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.817405990000000,  0.390323615000000,  0.436062160000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.317405990000000,  0.890323615000000,  0.436062160000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 32    coordinates: [  0.817405990000000,  0.890323615000000,  0.436062160000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.374140240000000,  0.276008755000000,  0.695312680000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.874140240000000,  0.276008755000000,  0.695312680000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.374140240000000,  0.776008755000000,  0.695312680000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.874140240000000,  0.776008755000000,  0.695312680000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.125859760000000,  0.276008755000000,  0.804687320000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.625859760000000,  0.276008755000000,  0.804687320000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.125859760000000,  0.776008755000000,  0.804687320000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.625859760000000,  0.776008755000000,  0.804687320000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.125859760000000,  0.223991245000000,  0.304687320000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.625859760000000,  0.223991245000000,  0.304687320000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.125859760000000,  0.723991245000000,  0.304687320000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.625859760000000,  0.723991245000000,  0.304687320000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.374140240000000,  0.223991245000000,  0.195312680000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.874140240000000,  0.223991245000000,  0.195312680000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.374140240000000,  0.723991245000000,  0.195312680000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.874140240000000,  0.723991245000000,  0.195312680000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Nb # 49    coordinates: [  0.465140440000000,  0.322106545000000,  0.352473580000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.965140440000000,  0.322106545000000,  0.352473580000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 51    coordinates: [  0.465140440000000,  0.822106545000000,  0.352473580000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 52    coordinates: [  0.965140440000000,  0.822106545000000,  0.352473580000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 53    coordinates: [  0.034859560000000,  0.322106545000000,  0.147526420000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 54    coordinates: [  0.534859560000000,  0.322106545000000,  0.147526420000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 55    coordinates: [  0.034859560000000,  0.822106545000000,  0.147526420000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 56    coordinates: [  0.534859560000000,  0.822106545000000,  0.147526420000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 57    coordinates: [  0.034859560000000,  0.177893455000000,  0.647526420000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 58    coordinates: [  0.534859560000000,  0.177893455000000,  0.647526420000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 59    coordinates: [  0.034859560000000,  0.677893455000000,  0.647526420000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 60    coordinates: [  0.534859560000000,  0.677893455000000,  0.647526420000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 61    coordinates: [  0.465140440000000,  0.177893455000000,  0.852473580000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 62    coordinates: [  0.965140440000000,  0.177893455000000,  0.852473580000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 63    coordinates: [  0.465140440000000,  0.677893455000000,  0.852473580000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 64    coordinates: [  0.965140440000000,  0.677893455000000,  0.852473580000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Te # 65    coordinates: [  0.095554740000000,  0.463562855000000,  0.305510650000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.595554740000000,  0.463562855000000,  0.305510650000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 67    coordinates: [  0.095554740000000,  0.963562855000000,  0.305510650000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 68    coordinates: [  0.595554740000000,  0.963562855000000,  0.305510650000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 69    coordinates: [  0.404445260000000,  0.463562855000000,  0.194489350000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 70    coordinates: [  0.904445260000000,  0.463562855000000,  0.194489350000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 71    coordinates: [  0.404445260000000,  0.963562855000000,  0.194489350000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 72    coordinates: [  0.904445260000000,  0.963562855000000,  0.194489350000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 73    coordinates: [  0.404445260000000,  0.036437145000000,  0.694489350000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 74    coordinates: [  0.904445260000000,  0.036437145000000,  0.694489350000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 75    coordinates: [  0.404445260000000,  0.536437145000000,  0.694489350000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 76    coordinates: [  0.904445260000000,  0.536437145000000,  0.694489350000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 77    coordinates: [  0.095554740000000,  0.036437145000000,  0.805510650000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 78    coordinates: [  0.595554740000000,  0.036437145000000,  0.805510650000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 79    coordinates: [  0.095554740000000,  0.536437145000000,  0.805510650000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 80    coordinates: [  0.595554740000000,  0.536437145000000,  0.805510650000000 ]    mass: 127.600000    reduced_to: 77born_effective_charge:- # 1 (Br)  - [ -0.327394540000000,  0.091796030000000, -0.084533010000000 ]  - [  0.172708690000000, -0.623832080000000, -0.417191010000000 ]  - [ -0.079614410000000, -0.755962400000000, -1.939752550000000 ]- # 2 (Br)  - [ -0.327394540000000, -0.091796030000000, -0.084533010000000 ]  - [ -0.172708690000000, -0.623832080000000,  0.417191010000000 ]  - [ -0.079614410000000,  0.755962400000000, -1.939752550000000 ]- # 3 (Br)  - [ -0.327394540000000,  0.091796030000000, -0.084533010000000 ]  - [  0.172708690000000, -0.623832080000000, -0.417191010000000 ]  - [ -0.079614410000000, -0.755962400000000, -1.939752550000000 ]- # 4 (Br)  - [ -0.327394540000000, -0.091796030000000, -0.084533010000000 ]  - [ -0.172708690000000, -0.623832080000000,  0.417191010000000 ]  - [ -0.079614410000000,  0.755962400000000, -1.939752550000000 ]- # 5 (Br)  - [ -2.758092520000000, -0.759511520000000,  0.475527980000000 ]  - [ -0.507348680000000, -0.505173720000000,  0.334670340000000 ]  - [  0.433130000000000,  0.288527430000000, -0.919428760000000 ]- # 6 (Br)  - [ -2.758092520000000,  0.759511520000000,  0.475527980000000 ]  - [  0.507348680000000, -0.505173720000000, -0.334670340000000 ]  - [  0.433130000000000, -0.288527430000000, -0.919428760000000 ]- # 7 (Br)  - [ -2.758092520000000, -0.759511520000000,  0.475527980000000 ]  - [ -0.507348680000000, -0.505173720000000,  0.334670340000000 ]  - [  0.433130000000000,  0.288527430000000, -0.919428760000000 ]- # 8 (Br)  - [ -2.758092520000000,  0.759511520000000,  0.475527980000000 ]  - [  0.507348680000000, -0.505173720000000, -0.334670340000000 ]  - [  0.433130000000000, -0.288527430000000, -0.919428760000000 ]- # 9 (Br)  - [ -0.787029440000000,  0.582715690000000, -0.105099170000000 ]  - [  0.442008040000000, -0.665716290000000,  0.246876050000000 ]  - [  0.140285870000000,  0.020134660000000, -0.732156870000000 ]- # 10 (Br)  - [ -0.787029440000000, -0.582715690000000, -0.105099170000000 ]  - [ -0.442008040000000, -0.665716290000000, -0.246876050000000 ]  - [  0.140285870000000, -0.020134660000000, -0.732156870000000 ]- # 11 (Br)  - [ -0.787029440000000,  0.582715690000000, -0.105099170000000 ]  - [  0.442008040000000, -0.665716290000000,  0.246876050000000 ]  - [  0.140285870000000,  0.020134660000000, -0.732156870000000 ]- # 12 (Br)  - [ -0.787029440000000, -0.582715690000000, -0.105099170000000 ]  - [ -0.442008040000000, -0.665716290000000, -0.246876050000000 ]  - [  0.140285870000000, -0.020134660000000, -0.732156870000000 ]- # 13 (Nb)  - [  2.519820950000000, -0.017221790000000, -1.163958440000000 ]  - [ -0.163609690000000,  1.621065890000000, -0.080542360000000 ]  - [ -0.833849400000000, -0.046964480000000,  3.572902420000000 ]- # 14 (Nb)  - [  2.519820950000000,  0.017221790000000, -1.163958440000000 ]  - [  0.163609690000000,  1.621065890000000,  0.080542360000000 ]  - [ -0.833849400000000,  0.046964480000000,  3.572902420000000 ]- # 15 (Nb)  - [  2.519820950000000, -0.017221790000000, -1.163958440000000 ]  - [ -0.163609690000000,  1.621065890000000, -0.080542360000000 ]  - [ -0.833849400000000, -0.046964480000000,  3.572902420000000 ]- # 16 (Nb)  - [  2.519820950000000,  0.017221790000000, -1.163958440000000 ]  - [  0.163609690000000,  1.621065890000000,  0.080542360000000 ]  - [ -0.833849400000000,  0.046964480000000,  3.572902420000000 ]- # 17 (Te)  - [  1.352695550000000, -0.098051360000000,  0.878062640000000 ]  - [ -0.440300700000000,  0.173656200000000, -0.121110970000000 ]  - [  0.340047940000000, -0.201943680000000,  0.018435760000000 ]- # 18 (Te)  - [  1.352695550000000,  0.098051360000000,  0.878062640000000 ]  - [  0.440300700000000,  0.173656200000000,  0.121110970000000 ]  - [  0.340047940000000,  0.201943680000000,  0.018435760000000 ]- # 19 (Te)  - [  1.352695550000000, -0.098051360000000,  0.878062640000000 ]  - [ -0.440300700000000,  0.173656200000000, -0.121110970000000 ]  - [  0.340047940000000, -0.201943680000000,  0.018435760000000 ]- # 20 (Te)  - [  1.352695550000000,  0.098051360000000,  0.878062640000000 ]  - [  0.440300700000000,  0.173656200000000,  0.121110970000000 ]  - [  0.340047940000000,  0.201943680000000,  0.018435760000000 ]dielectric_constant:  - [  7.724308480000000,  0.000000000000000, -0.462870680000000 ]  - [  0.000000000000000,  5.867615530000000,  0.000000000000000 ]  - [ -0.462871940000000,  0.000000000000000,  8.176482269999999 ]displacements:- atom:    1  displacement:    [   0.0099998784412967,  0.0000000000000000, -0.0000493067874614 ]  forces:  - [  -0.0324072000000000,  0.0111539600000000, -0.0253157400000000 ]  - [   0.0035080400000000, -0.0021346900000000, -0.0107546500000000 ]  - [   0.0034421300000000, -0.0021320100000000, -0.0108684500000000 ]  - [   0.0035304100000000, -0.0020922400000000, -0.0108327700000000 ]  - [  -0.0035269300000000, -0.0021027800000000,  0.0108691300000000 ]  - [  -0.0033887400000000, -0.0019433100000000,  0.0106521900000000 ]  - [  -0.0035312000000000, -0.0020989800000000,  0.0108335700000000 ]  - [  -0.0035353500000000, -0.0021325700000000,  0.0108358300000000 ]  - [  -0.0034785700000000,  0.0021010900000000,  0.0108301800000000 ]  - [  -0.0004352500000000, -0.0038160500000000,  0.0135479100000000 ]  - [  -0.0035336600000000,  0.0020801400000000,  0.0108061200000000 ]  - [  -0.0034973800000000,  0.0020480200000000,  0.0107677800000000 ]  - [   0.0032698400000000,  0.0021323100000000, -0.0107893900000000 ]  - [   0.0035301700000000,  0.0020862800000000, -0.0107982100000000 ]  - [   0.0035700800000000,  0.0020541000000000, -0.0107605800000000 ]  - [   0.0035338300000000,  0.0020824900000000, -0.0108036200000000 ]  - [   0.0043779700000000, -0.0008313100000000,  0.0023016500000000 ]  - [   0.0082324300000000,  0.0007971000000000,  0.0059672700000000 ]  - [   0.0021762300000000, -0.0005989700000000,  0.0031002000000000 ]  - [   0.0021204600000000, -0.0006670200000000,  0.0031180500000000 ]  - [  -0.0021397000000000, -0.0005071400000000, -0.0031605900000000 ]  - [  -0.0021875400000000, -0.0005956800000000, -0.0031094700000000 ]  - [  -0.0020622800000000, -0.0007205400000000, -0.0032187500000000 ]  - [  -0.0021575600000000, -0.0006092900000000, -0.0031129700000000 ]  - [  -0.0014437900000000,  0.0041440700000000, -0.0018490700000000 ]  - [  -0.0020230500000000,  0.0006360400000000, -0.0030998300000000 ]  - [  -0.0021274000000000,  0.0003544100000000, -0.0030238500000000 ]  - [  -0.0021811400000000,  0.0006034900000000, -0.0031303700000000 ]  - [   0.0021894900000000,  0.0006038800000000,  0.0031450100000000 ]  - [   0.0020632800000000,  0.0005585200000000,  0.0032562400000000 ]  - [   0.0021696300000000,  0.0006074700000000,  0.0031317100000000 ]  - [   0.0020863400000000,  0.0006252000000000,  0.0031924500000000 ]  - [  -0.0047323700000000,  0.0012617900000000,  0.0037591100000000 ]  - [  -0.0046674800000000,  0.0006956600000000,  0.0051232700000000 ]  - [  -0.0047529600000000,  0.0013090900000000,  0.0037361400000000 ]  - [  -0.0047350900000000,  0.0012778200000000,  0.0037226900000000 ]  - [   0.0040606000000000,  0.0023204600000000, -0.0063427100000000 ]  - [   0.0049742400000000,  0.0014518500000000, -0.0037279200000000 ]  - [   0.0047931800000000,  0.0013298000000000, -0.0037303000000000 ]  - [   0.0047560900000000,  0.0013034800000000, -0.0037427800000000 ]  - [   0.0038160500000000,  0.0004140700000000, -0.0026427400000000 ]  - [   0.0047619500000000, -0.0013618600000000, -0.0037167900000000 ]  - [   0.0048007400000000, -0.0013945700000000, -0.0036317600000000 ]  - [   0.0047481600000000, -0.0012944300000000, -0.0037484400000000 ]  - [  -0.0047458700000000, -0.0012376300000000,  0.0037723700000000 ]  - [  -0.0009186100000000, -0.0037886100000000,  0.0006706200000000 ]  - [  -0.0047445500000000, -0.0012906900000000,  0.0037495700000000 ]  - [  -0.0047547800000000, -0.0012903600000000,  0.0037789000000000 ]  - [  -0.0084286800000000,  0.0139288100000000, -0.0001933700000000 ]  - [  -0.0080382200000000,  0.0139511000000000,  0.0000178300000000 ]  - [  -0.0084550800000000,  0.0138837400000000, -0.0001587400000000 ]  - [  -0.0084589500000000,  0.0139936500000000, -0.0003149200000000 ]  - [   0.0174875500000000,  0.0062876600000000, -0.0009385200000000 ]  - [   0.0083699200000000,  0.0139612100000000,  0.0001521700000000 ]  - [   0.0085206400000000,  0.0142090400000000, -0.0000277900000000 ]  - [   0.0084511900000000,  0.0138851600000000,  0.0001425300000000 ]  - [   0.0080500100000000, -0.0145897500000000,  0.0005367100000000 ]  - [   0.0084838400000000, -0.0137835000000000, -0.0000431100000000 ]  - [   0.0082745300000000, -0.0138083200000000,  0.0001467600000000 ]  - [   0.0084665400000000, -0.0138745900000000,  0.0000893500000000 ]  - [  -0.0090611300000000, -0.0140853300000000, -0.0000318700000000 ]  - [   0.0076680600000000, -0.0171425600000000,  0.0154234600000000 ]  - [  -0.0084912900000000, -0.0138914700000000, -0.0000624500000000 ]  - [  -0.0084338000000000, -0.0137882800000000,  0.0000018800000000 ]  - [  -0.0197015100000000, -0.0088069900000000, -0.0127170500000000 ]  - [  -0.0190361500000000, -0.0075379300000000, -0.0109494600000000 ]  - [  -0.0191584200000000, -0.0073590800000000, -0.0112632500000000 ]  - [  -0.0190259800000000, -0.0075165200000000, -0.0109504600000000 ]  - [   0.0188493100000000, -0.0074660000000000,  0.0108301100000000 ]  - [   0.0183544500000000, -0.0066396200000000,  0.0112359700000000 ]  - [   0.0189646900000000, -0.0075023200000000,  0.0109254500000000 ]  - [   0.0194832900000000, -0.0076009700000000,  0.0110638800000000 ]  - [   0.0191935400000000,  0.0074808000000000,  0.0110048200000000 ]  - [   0.0192848500000000,  0.0076911700000000,  0.0108370500000000 ]  - [   0.0190744600000000,  0.0074952900000000,  0.0109665700000000 ]  - [   0.0190480300000000,  0.0075003800000000,  0.0109361400000000 ]  - [  -0.0208297200000000,  0.0075158800000000, -0.0123145600000000 ]  - [  -0.0196477700000000,  0.0072108300000000, -0.0112500300000000 ]  - [  -0.0189996300000000,  0.0074953400000000, -0.0108893600000000 ]  - [  -0.0190614400000000,  0.0075113100000000, -0.0109619600000000 ]- atom:    1  displacement:    [  -0.0099998784412967,  0.0000000000000000,  0.0000493067874614 ]  forces:  - [   0.0397236200000000, -0.0155177800000000,  0.0040603500000000 ]  - [   0.0035551400000000, -0.0020468300000000, -0.0108840000000000 ]  - [   0.0036202300000000, -0.0020562100000000, -0.0107761500000000 ]  - [   0.0035303200000000, -0.0020888900000000, -0.0108105700000000 ]  - [  -0.0035361300000000, -0.0020805400000000,  0.0107746400000000 ]  - [  -0.0036741800000000, -0.0022410700000000,  0.0109905500000000 ]  - [  -0.0035321200000000, -0.0020857300000000,  0.0108120200000000 ]  - [  -0.0035289300000000, -0.0020528400000000,  0.0108063800000000 ]  - [  -0.0035839400000000,  0.0020847800000000,  0.0108166500000000 ]  - [  -0.0066454100000000,  0.0080757500000000,  0.0080729900000000 ]  - [  -0.0035281500000000,  0.0021017700000000,  0.0108387700000000 ]  - [  -0.0035689400000000,  0.0021364100000000,  0.0108699400000000 ]  - [   0.0037936900000000,  0.0020521700000000, -0.0108500300000000 ]  - [   0.0035316500000000,  0.0020963500000000, -0.0108444700000000 ]  - [   0.0034936500000000,  0.0021322900000000, -0.0108819700000000 ]  - [   0.0035288000000000,  0.0020998600000000, -0.0108377200000000 ]  - [   0.0000009000000000, -0.0004002000000000,  0.0039021400000000 ]  - [  -0.0040598000000000, -0.0020615900000000,  0.0001936100000000 ]  - [   0.0021343600000000, -0.0006183900000000,  0.0031320300000000 ]  - [   0.0021867300000000, -0.0005526400000000,  0.0031157100000000 ]  - [  -0.0021760700000000, -0.0007106600000000, -0.0030677700000000 ]  - [  -0.0021215500000000, -0.0006224900000000, -0.0031222700000000 ]  - [  -0.0022478600000000, -0.0004992800000000, -0.0030145900000000 ]  - [  -0.0021532900000000, -0.0006090600000000, -0.0031185900000000 ]  - [  -0.0028773900000000, -0.0028948700000000, -0.0043777700000000 ]  - [  -0.0022890100000000,  0.0005818700000000, -0.0031316100000000 ]  - [  -0.0021814600000000,  0.0008584800000000, -0.0032067800000000 ]  - [  -0.0021317100000000,  0.0006139800000000, -0.0031000700000000 ]  - [   0.0021161900000000,  0.0006141500000000,  0.0030896100000000 ]  - [   0.0022451800000000,  0.0006608700000000,  0.0029792800000000 ]  - [   0.0021371400000000,  0.0006120000000000,  0.0031022600000000 ]  - [   0.0022249500000000,  0.0005949500000000,  0.0030398800000000 ]  - [  -0.0047685600000000,  0.0013381200000000,  0.0037277600000000 ]  - [  -0.0048299800000000,  0.0018882900000000,  0.0023703200000000 ]  - [  -0.0047457300000000,  0.0012878700000000,  0.0037530200000000 ]  - [  -0.0047663700000000,  0.0013229300000000,  0.0037646100000000 ]  - [   0.0054365100000000,  0.0002805100000000, -0.0011487900000000 ]  - [   0.0045299000000000,  0.0011478600000000, -0.0037631500000000 ]  - [   0.0047069000000000,  0.0012696700000000, -0.0037601800000000 ]  - [   0.0047418100000000,  0.0012935300000000, -0.0037483300000000 ]  - [   0.0056481400000000, -0.0030102600000000, -0.0048807700000000 ]  - [   0.0047378000000000, -0.0012361300000000, -0.0037729400000000 ]  - [   0.0047002700000000, -0.0012073200000000, -0.0038529400000000 ]  - [   0.0047521300000000, -0.0013029800000000, -0.0037422400000000 ]  - [  -0.0047489300000000, -0.0013567200000000,  0.0037205700000000 ]  - [  -0.0086629800000000,  0.0012367700000000,  0.0068827100000000 ]  - [  -0.0047530100000000, -0.0013063400000000,  0.0037393800000000 ]  - [  -0.0047504300000000, -0.0013104900000000,  0.0037126900000000 ]  - [  -0.0084792300000000,  0.0138304900000000, -0.0000437500000000 ]  - [  -0.0088671700000000,  0.0138139500000000, -0.0002403300000000 ]  - [  -0.0084535700000000,  0.0138798000000000, -0.0000787800000000 ]  - [  -0.0084504400000000,  0.0137741800000000,  0.0000780200000000 ]  - [  -0.0005453900000000,  0.0215179800000000,  0.0011821500000000 ]  - [   0.0085355900000000,  0.0138032900000000,  0.0000880300000000 ]  - [   0.0083961300000000,  0.0135575900000000,  0.0002626600000000 ]  - [   0.0084552700000000,  0.0138795400000000,  0.0000946100000000 ]  - [   0.0088738700000000, -0.0131673200000000, -0.0003123200000000 ]  - [   0.0084209300000000, -0.0139829100000000,  0.0002812800000000 ]  - [   0.0086362700000000, -0.0139573100000000,  0.0000895000000000 ]  - [   0.0084410900000000, -0.0138899000000000,  0.0001474500000000 ]  - [  -0.0078595200000000, -0.0136876100000000, -0.0002080200000000 ]  - [  -0.0246293300000000, -0.0105733200000000, -0.0160014800000000 ]  - [  -0.0084175100000000, -0.0138711200000000, -0.0001747500000000 ]  - [  -0.0084751400000000, -0.0139765300000000, -0.0002359100000000 ]  - [  -0.0184124200000000, -0.0061969100000000, -0.0091987200000000 ]  - [  -0.0190915400000000, -0.0074642300000000, -0.0109747200000000 ]  - [  -0.0189672300000000, -0.0076392800000000, -0.0106572000000000 ]  - [  -0.0191015800000000, -0.0074859200000000, -0.0109723300000000 ]  - [   0.0192769600000000, -0.0075348700000000,  0.0110902600000000 ]  - [   0.0197800800000000, -0.0083715200000000,  0.0106750900000000 ]  - [   0.0191607500000000, -0.0075005100000000,  0.0109960000000000 ]  - [   0.0186350600000000, -0.0074063200000000,  0.0108670100000000 ]  - [   0.0189339200000000,  0.0075228400000000,  0.0109139000000000 ]  - [   0.0188345400000000,  0.0073259700000000,  0.0110752300000000 ]  - [   0.0190538200000000,  0.0075066500000000,  0.0109531500000000 ]  - [   0.0190770200000000,  0.0075001200000000,  0.0109835200000000 ]  - [  -0.0173133800000000,  0.0074910800000000, -0.0095827300000000 ]  - [  -0.0184713600000000,  0.0077937200000000, -0.0106728400000000 ]  - [  -0.0191247800000000,  0.0075052300000000, -0.0110344500000000 ]  - [  -0.0190657600000000,  0.0074912300000000, -0.0109637200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0170197500000000, -0.0498756900000000, -0.0168772300000000 ]  - [   0.0034825800000000, -0.0021774000000000, -0.0109759100000000 ]  - [   0.0034906000000000, -0.0019775000000000, -0.0108424200000000 ]  - [   0.0035250900000000, -0.0020530400000000, -0.0108098000000000 ]  - [  -0.0035155600000000, -0.0021795700000000,  0.0109638500000000 ]  - [  -0.0036749500000000, -0.0024281000000000,  0.0112471600000000 ]  - [  -0.0035212000000000, -0.0020639000000000,  0.0108118900000000 ]  - [  -0.0034893100000000, -0.0019765600000000,  0.0108704900000000 ]  - [  -0.0035185500000000,  0.0019269300000000,  0.0107013100000000 ]  - [  -0.0095536400000000,  0.0079776800000000,  0.0061265100000000 ]  - [  -0.0035381400000000,  0.0021115100000000,  0.0108362600000000 ]  - [  -0.0035739600000000,  0.0020895200000000,  0.0108204600000000 ]  - [   0.0034884200000000,  0.0017395500000000, -0.0106322000000000 ]  - [   0.0035330700000000,  0.0020125700000000, -0.0107133800000000 ]  - [   0.0035681000000000,  0.0021462500000000, -0.0108736300000000 ]  - [   0.0035364000000000,  0.0021079100000000, -0.0108270400000000 ]  - [   0.0011247800000000, -0.0008853100000000,  0.0034341000000000 ]  - [   0.0048996500000000, -0.0005219600000000,  0.0047236400000000 ]  - [   0.0022384300000000, -0.0005733800000000,  0.0030732800000000 ]  - [   0.0021890600000000, -0.0005396800000000,  0.0030657500000000 ]  - [  -0.0022850300000000, -0.0006775400000000, -0.0029217700000000 ]  - [  -0.0020267000000000, -0.0006541500000000, -0.0031238900000000 ]  - [  -0.0022170000000000, -0.0004809600000000, -0.0029810500000000 ]  - [  -0.0021980100000000, -0.0005886400000000, -0.0031021300000000 ]  - [   0.0012427500000000,  0.0071909100000000, -0.0031089300000000 ]  - [  -0.0024168400000000,  0.0005113300000000, -0.0030980600000000 ]  - [  -0.0020201000000000,  0.0011414400000000, -0.0032359000000000 ]  - [  -0.0021445800000000,  0.0006292400000000, -0.0031538800000000 ]  - [   0.0023265400000000,  0.0005338000000000,  0.0030955700000000 ]  - [   0.0017683700000000,  0.0005022100000000,  0.0034808700000000 ]  - [   0.0021292500000000,  0.0006232800000000,  0.0031362300000000 ]  - [   0.0020996200000000,  0.0006390600000000,  0.0031503600000000 ]  - [  -0.0046956100000000,  0.0012213600000000,  0.0037853100000000 ]  - [  -0.0040323300000000,  0.0001338600000000,  0.0048334900000000 ]  - [  -0.0047565300000000,  0.0013098500000000,  0.0037370300000000 ]  - [  -0.0047817800000000,  0.0013302500000000,  0.0037564100000000 ]  - [   0.0049180100000000,  0.0023111700000000, -0.0069902100000000 ]  - [   0.0046579800000000,  0.0012830600000000, -0.0036761600000000 ]  - 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