# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76060c10-09d9-412b-860a-54c496e39353/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 TeO2 / P2_12_12_1 (19) / materials id 561224](https://mdr.nims.go.jp/datasets/61875b2a-7781-4668-83ba-54cb35882430)

## 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_12_12_1"  number: 19  Hall_symbol: "P 2ac 2ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.819297520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.821922090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.443337270000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.232256630000000,  0.017736990000000,  0.875032010000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.767743370000000,  0.517736990000000,  0.624967990000000 ]    mass: 127.600000  - symbol: Te # 3    coordinates: [  0.732256630000000,  0.482263010000000,  0.124967990000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.267743370000000,  0.982263010000000,  0.375032010000000 ]    mass: 127.600000  - symbol: O  # 5    coordinates: [  0.999671980000000,  0.641544510000000,  0.431359230000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.499671980000000,  0.858455490000000,  0.568640770000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.891931800000000,  0.749072860000000,  0.818724680000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000328020000000,  0.141544510000000,  0.068640770000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.500328020000000,  0.358455490000000,  0.931359230000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.608068200000000,  0.250927140000000,  0.318724680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.108068200000000,  0.249072860000000,  0.681275320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.391931800000000,  0.750927140000000,  0.181275320000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.207499121158222,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.207386179480971,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134348339155670 ] # c*unit_cell:  lattice:  - [     4.819297520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.821922090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.443337270000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.232256630000000,  0.017736990000000,  0.875032010000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.767743370000000,  0.517736990000000,  0.624967990000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.732256630000000,  0.482263010000000,  0.124967990000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.267743370000000,  0.982263010000000,  0.375032010000000 ]    mass: 127.600000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.999671980000000,  0.641544510000000,  0.431359230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.499671980000000,  0.858455490000000,  0.568640770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.891931800000000,  0.749072860000000,  0.818724680000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000328020000000,  0.141544510000000,  0.068640770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500328020000000,  0.358455490000000,  0.931359230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.608068200000000,  0.250927140000000,  0.318724680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.108068200000000,  0.249072860000000,  0.681275320000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.391931800000000,  0.750927140000000,  0.181275320000000 ]    mass: 15.999400    reduced_to: 12supercell:  lattice:  - [    14.457892560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.643844180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.886674540000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.077418876666667,  0.008868495000000,  0.437516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.410752210000000,  0.008868495000000,  0.437516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.744085543333333,  0.008868495000000,  0.437516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.077418876666667,  0.508868495000000,  0.437516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 5    coordinates: [  0.410752210000000,  0.508868495000000,  0.437516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 6    coordinates: [  0.744085543333333,  0.508868495000000,  0.437516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 7    coordinates: [  0.077418876666667,  0.008868495000000,  0.937516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 8    coordinates: [  0.410752210000000,  0.008868495000000,  0.937516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 9    coordinates: [  0.744085543333333,  0.008868495000000,  0.937516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 10    coordinates: [  0.077418876666667,  0.508868495000000,  0.937516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 11    coordinates: [  0.410752210000000,  0.508868495000000,  0.937516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 12    coordinates: [  0.744085543333333,  0.508868495000000,  0.937516005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 13    coordinates: [  0.255914456666667,  0.258868495000000,  0.312483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.589247790000000,  0.258868495000000,  0.312483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 15    coordinates: [  0.922581123333333,  0.258868495000000,  0.312483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 16    coordinates: [  0.255914456666667,  0.758868495000000,  0.312483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 17    coordinates: [  0.589247790000000,  0.758868495000000,  0.312483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 18    coordinates: [  0.922581123333333,  0.758868495000000,  0.312483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 19    coordinates: [  0.255914456666667,  0.258868495000000,  0.812483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 20    coordinates: [  0.589247790000000,  0.258868495000000,  0.812483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 21    coordinates: [  0.922581123333333,  0.258868495000000,  0.812483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 22    coordinates: [  0.255914456666667,  0.758868495000000,  0.812483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 23    coordinates: [  0.589247790000000,  0.758868495000000,  0.812483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 24    coordinates: [  0.922581123333333,  0.758868495000000,  0.812483995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 25    coordinates: [  0.244085543333333,  0.241131505000000,  0.062483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.577418876666667,  0.241131505000000,  0.062483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.910752210000000,  0.241131505000000,  0.062483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 28    coordinates: [  0.244085543333333,  0.741131505000000,  0.062483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 29    coordinates: [  0.577418876666667,  0.741131505000000,  0.062483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 30    coordinates: [  0.910752210000000,  0.741131505000000,  0.062483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 31    coordinates: [  0.244085543333333,  0.241131505000000,  0.562483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 32    coordinates: [  0.577418876666667,  0.241131505000000,  0.562483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 33    coordinates: [  0.910752210000000,  0.241131505000000,  0.562483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 34    coordinates: [  0.244085543333333,  0.741131505000000,  0.562483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 35    coordinates: [  0.577418876666667,  0.741131505000000,  0.562483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 36    coordinates: [  0.910752210000000,  0.741131505000000,  0.562483995000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 37    coordinates: [  0.089247790000000,  0.491131505000000,  0.187516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.422581123333333,  0.491131505000000,  0.187516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.755914456666667,  0.491131505000000,  0.187516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.089247790000000,  0.991131505000000,  0.187516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.422581123333333,  0.991131505000000,  0.187516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.755914456666667,  0.991131505000000,  0.187516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 43    coordinates: [  0.089247790000000,  0.491131505000000,  0.687516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 44    coordinates: [  0.422581123333333,  0.491131505000000,  0.687516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 45    coordinates: [  0.755914456666667,  0.491131505000000,  0.687516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 46    coordinates: [  0.089247790000000,  0.991131505000000,  0.687516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 47    coordinates: [  0.422581123333333,  0.991131505000000,  0.687516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 48    coordinates: [  0.755914456666667,  0.991131505000000,  0.687516005000000 ]    mass: 127.600000    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.333223993333333,  0.320772255000000,  0.215679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.666557326666667,  0.320772255000000,  0.215679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.999890660000000,  0.320772255000000,  0.215679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.333223993333333,  0.820772255000000,  0.215679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.666557326666667,  0.820772255000000,  0.215679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.999890660000000,  0.820772255000000,  0.215679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.333223993333333,  0.320772255000000,  0.715679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.666557326666667,  0.320772255000000,  0.715679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.999890660000000,  0.320772255000000,  0.715679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.333223993333333,  0.820772255000000,  0.715679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.666557326666667,  0.820772255000000,  0.715679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.999890660000000,  0.820772255000000,  0.715679615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.166557326666667,  0.429227745000000,  0.284320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.499890660000000,  0.429227745000000,  0.284320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.833223993333333,  0.429227745000000,  0.284320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.166557326666667,  0.929227745000000,  0.284320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.499890660000000,  0.929227745000000,  0.284320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.833223993333333,  0.929227745000000,  0.284320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.166557326666667,  0.429227745000000,  0.784320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 68    coordinates: [  0.499890660000000,  0.429227745000000,  0.784320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 69    coordinates: [  0.833223993333333,  0.429227745000000,  0.784320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 70    coordinates: [  0.166557326666667,  0.929227745000000,  0.784320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 71    coordinates: [  0.499890660000000,  0.929227745000000,  0.784320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 72    coordinates: [  0.833223993333333,  0.929227745000000,  0.784320385000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 73    coordinates: [  0.297310600000000,  0.374536430000000,  0.409362340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.630643933333333,  0.374536430000000,  0.409362340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.963977266666667,  0.374536430000000,  0.409362340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.297310600000000,  0.874536430000000,  0.409362340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.630643933333333,  0.874536430000000,  0.409362340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.963977266666667,  0.874536430000000,  0.409362340000000 ]    mass: 15.999400    reduced_to: 73  - 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symbol: O  # 95    coordinates: [  0.333442673333333,  0.570772255000000,  0.534320385000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 96    coordinates: [  0.666776006666667,  0.570772255000000,  0.534320385000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 97    coordinates: [  0.166776006666667,  0.179227745000000,  0.465679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.500109340000000,  0.179227745000000,  0.465679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.833442673333333,  0.179227745000000,  0.465679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.166776006666667,  0.679227745000000,  0.465679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.500109340000000,  0.679227745000000,  0.465679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.833442673333333,  0.679227745000000,  0.465679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.166776006666667,  0.179227745000000,  0.965679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.500109340000000,  0.179227745000000,  0.965679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.833442673333333,  0.179227745000000,  0.965679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 106    coordinates: [  0.166776006666667,  0.679227745000000,  0.965679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 107    coordinates: [  0.500109340000000,  0.679227745000000,  0.965679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 108    coordinates: [  0.833442673333333,  0.679227745000000,  0.965679615000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 109    coordinates: [  0.202689400000000,  0.125463570000000,  0.159362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.536022733333333,  0.125463570000000,  0.159362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.869356066666667,  0.125463570000000,  0.159362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.202689400000000,  0.625463570000000,  0.159362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.536022733333333,  0.625463570000000,  0.159362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.869356066666667,  0.625463570000000,  0.159362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.202689400000000,  0.125463570000000,  0.659362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.536022733333333,  0.125463570000000,  0.659362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.869356066666667,  0.125463570000000,  0.659362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.202689400000000,  0.625463570000000,  0.659362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.536022733333333,  0.625463570000000,  0.659362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.869356066666667,  0.625463570000000,  0.659362340000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.036022733333333,  0.124536430000000,  0.340637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.369356066666667,  0.124536430000000,  0.340637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.702689400000000,  0.124536430000000,  0.340637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.036022733333333,  0.624536430000000,  0.340637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.369356066666667,  0.624536430000000,  0.340637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.702689400000000,  0.624536430000000,  0.340637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.036022733333333,  0.124536430000000,  0.840637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.369356066666667,  0.124536430000000,  0.840637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.702689400000000,  0.124536430000000,  0.840637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 130    coordinates: [  0.036022733333333,  0.624536430000000,  0.840637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 131    coordinates: [  0.369356066666667,  0.624536430000000,  0.840637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 132    coordinates: [  0.702689400000000,  0.624536430000000,  0.840637660000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 133    coordinates: [  0.130643933333333,  0.375463570000000,  0.090637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 134    coordinates: [  0.463977266666667,  0.375463570000000,  0.090637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 135    coordinates: [  0.797310600000000,  0.375463570000000,  0.090637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 136    coordinates: [  0.130643933333333,  0.875463570000000,  0.090637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 137    coordinates: [  0.463977266666667,  0.875463570000000,  0.090637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 138    coordinates: [  0.797310600000000,  0.875463570000000,  0.090637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 139    coordinates: [  0.130643933333333,  0.375463570000000,  0.590637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 140    coordinates: [  0.463977266666667,  0.375463570000000,  0.590637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 141    coordinates: [  0.797310600000000,  0.375463570000000,  0.590637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 142    coordinates: [  0.130643933333333,  0.875463570000000,  0.590637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 143    coordinates: [  0.463977266666667,  0.875463570000000,  0.590637660000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 144    coordinates: [  0.797310600000000,  0.875463570000000,  0.590637660000000 ]    mass: 15.999400    reduced_to: 133born_effective_charge:- # 1 (Te)  - [  4.994763080000000,  1.655130010000000,  0.179484660000000 ]  - [  1.650121320000000,  5.000863580000000,  0.177795510000000 ]  - [  0.735107630000000,  0.734101630000000,  5.701350520000000 ]- # 2 (Te)  - [  4.994763080000000, -1.655130010000000,  0.179484660000000 ]  - [ -1.650121320000000,  5.000863580000000, -0.177795510000000 ]  - [  0.735107630000000, -0.734101630000000,  5.701350520000000 ]- # 3 (Te)  - [  4.994763080000000, -1.655130010000000, -0.179484660000000 ]  - [ -1.650121320000000,  5.000863580000000,  0.177795510000000 ]  - [ -0.735107630000000,  0.734101630000000,  5.701350520000000 ]- # 4 (Te)  - [  4.994763080000000,  1.655130010000000, -0.179484660000000 ]  - [  1.650121320000000,  5.000863580000000, -0.177795510000000 ]  - [ -0.735107630000000, -0.734101630000000,  5.701350520000000 ]- # 5 (O)  - [ -2.699634040000000, -1.701268610000000,  0.751503010000000 ]  - [ -1.024144250000000, -2.298150280000000,  0.390622950000000 ]  - [  1.077726510000000,  1.148418900000000, -2.848927670000000 ]- # 6 (O)  - [ -2.699634040000000,  1.701268610000000, -0.751503010000000 ]  - [  1.024144250000000, -2.298150280000000,  0.390622950000000 ]  - [ -1.077726510000000,  1.148418900000000, -2.848927670000000 ]- # 7 (O)  - [ -2.295129030000000, -1.023440610000000, -0.388499500000000 ]  - [ -1.702837740000000, -2.702713290000000, -0.751719990000000 ]  - [ -1.148681390000000, -1.077744120000000, -2.852422850000000 ]- # 8 (O)  - [ -2.699634040000000,  1.701268610000000,  0.751503010000000 ]  - [  1.024144250000000, -2.298150280000000, -0.390622950000000 ]  - [  1.077726510000000, -1.148418900000000, -2.848927670000000 ]- # 9 (O)  - [ -2.699634040000000, -1.701268610000000, -0.751503010000000 ]  - [ -1.024144250000000, -2.298150280000000, -0.390622950000000 ]  - [ -1.077726510000000, -1.148418900000000, -2.848927670000000 ]- # 10 (O)  - [ -2.295129030000000, -1.023440610000000,  0.388499500000000 ]  - [ -1.702837740000000, -2.702713290000000,  0.751719990000000 ]  - [  1.148681390000000,  1.077744120000000, -2.852422850000000 ]- # 11 (O)  - [ -2.295129030000000,  1.023440610000000, -0.388499500000000 ]  - [  1.702837740000000, -2.702713290000000,  0.751719990000000 ]  - [ -1.148681390000000,  1.077744120000000, -2.852422850000000 ]- # 12 (O)  - [ -2.295129030000000,  1.023440610000000,  0.388499500000000 ]  - [  1.702837740000000, -2.702713290000000, -0.751719990000000 ]  - [  1.148681390000000, -1.077744120000000, -2.852422850000000 ]dielectric_constant:  - [  5.885567170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.891881690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.768838610000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1926841500000000,  0.0496312300000000,  0.0196416200000000 ]  - [   0.0125597200000000,  0.0008819900000000, -0.0019664100000000 ]  - [   0.0124903800000000,  0.0009449900000000,  0.0006110700000000 ]  - [  -0.0106321500000000,  0.0011053700000000, -0.0053652200000000 ]  - [   0.0067694000000000,  0.0021811100000000,  0.0015856800000000 ]  - [   0.0067772700000000,  0.0016380100000000,  0.0015362600000000 ]  - [  -0.0009252800000000, -0.0012916000000000,  0.0004847000000000 ]  - [   0.0025116500000000, -0.0008271500000000,  0.0011512300000000 ]  - [   0.0025160300000000, -0.0004898600000000,  0.0008750600000000 ]  - [  -0.0005200600000000, -0.0014905700000000,  0.0015444300000000 ]  - [   0.0030077300000000,  0.0002866400000000,  0.0009488700000000 ]  - [   0.0030095300000000, -0.0000004500000000,  0.0004601000000000 ]  - [   0.0026462600000000,  0.0089872000000000, -0.0164654100000000 ]  - [   0.0030217600000000, -0.0023529900000000,  0.0000101700000000 ]  - [   0.0071099000000000, -0.0112998400000000,  0.0097381100000000 ]  - [   0.0026659000000000, -0.0112965900000000, -0.0064476100000000 ]  - [   0.0030232300000000, -0.0019687300000000,  0.0001389900000000 ]  - [   0.0069337200000000,  0.0178619300000000,  0.0291869900000000 ]  - [  -0.0024509900000000, -0.0006359500000000,  0.0040706300000000 ]  - [   0.0010694400000000, -0.0017318800000000, -0.0004612000000000 ]  - [  -0.0033227300000000, -0.0003897700000000, -0.0016288500000000 ]  - [  -0.0024603300000000, -0.0002620600000000,  0.0014923500000000 ]  - [   0.0010709800000000, -0.0018738500000000, -0.0004263100000000 ]  - [  -0.0033219300000000,  0.0001090700000000, -0.0012852000000000 ]  - [   0.0005043900000000,  0.0015050900000000, -0.0011379000000000 ]  - [   0.0038224900000000, -0.0001620700000000, -0.0008182200000000 ]  - [   0.0005102400000000,  0.0010102100000000,  0.0014178400000000 ]  - [   0.0003833700000000,  0.0011861500000000, -0.0016551900000000 ]  - [   0.0038572300000000,  0.0001333100000000, -0.0005993400000000 ]  - [   0.0003865200000000,  0.0011267400000000,  0.0037298200000000 ]  - [   0.0193306100000000,  0.0128819000000000,  0.0334791100000000 ]  - [   0.0073536100000000, -0.0009832400000000, -0.0000086800000000 ]  - [   0.0193343200000000, -0.0165494800000000, -0.0139165900000000 ]  - [   0.0060871700000000, -0.0071211700000000,  0.0026916000000000 ]  - [   0.0062942100000000, -0.0007660900000000, -0.0006951800000000 ]  - [   0.0060940200000000,  0.0124817300000000, -0.0142754000000000 ]  - [  -0.0072954500000000,  0.0001086900000000,  0.0012209000000000 ]  - [   0.0019676600000000,  0.0026220400000000, -0.0012245000000000 ]  - [   0.0013263800000000,  0.0026813100000000,  0.0013036900000000 ]  - [  -0.0213154900000000,  0.0042638100000000, -0.0010028800000000 ]  - [   0.0018257900000000,  0.0021008500000000, -0.0018694200000000 ]  - [   0.0018285200000000,  0.0000806500000000,  0.0047491500000000 ]  - [  -0.0072879800000000,  0.0000035200000000,  0.0036681300000000 ]  - [   0.0019622300000000,  0.0032330500000000,  0.0015328400000000 ]  - [   0.0013188500000000,  0.0020924700000000, -0.0031481100000000 ]  - [  -0.0212976900000000,  0.0059633500000000,  0.0019928400000000 ]  - [   0.0018190100000000,  0.0000707000000000,  0.0033835200000000 ]  - [   0.0018377800000000,  0.0019896000000000, -0.0031656400000000 ]  - [  -0.0068834900000000, -0.0022165000000000, -0.0022277200000000 ]  - [  -0.0050945400000000,  0.0003636300000000, -0.0055712300000000 ]  - [  -0.0016692300000000,  0.0035754300000000, -0.0085116400000000 ]  - [  -0.0057634200000000,  0.0004819300000000, -0.0030947300000000 ]  - [  -0.0058234400000000, -0.0000378100000000, -0.0056178500000000 ]  - [   0.0027920800000000,  0.0041795400000000, -0.0141776700000000 ]  - [  -0.0048343700000000, -0.0001576100000000, -0.0102383400000000 ]  - [  -0.0054194400000000, -0.0003175200000000, -0.0050105600000000 ]  - [  -0.0011398500000000,  0.0030652800000000, -0.0053410500000000 ]  - [  -0.0035963700000000,  0.0012451200000000, -0.0068933900000000 ]  - [  -0.0052579300000000, -0.0001109900000000, -0.0050465900000000 ]  - [  -0.0005261500000000,  0.0027936900000000, -0.0058621700000000 ]  - [   0.0008683300000000, -0.0045054700000000,  0.0075383500000000 ]  - [  -0.0054666100000000,  0.0001302800000000,  0.0055315000000000 ]  - [  -0.0044678200000000, -0.0015058200000000,  0.0053393100000000 ]  - [   0.0026321500000000,  0.0000908600000000,  0.0159642400000000 ]  - [  -0.0057049500000000,  0.0003005300000000,  0.0060665000000000 ]  - [  -0.0087028800000000,  0.0018424900000000,  0.0018604500000000 ]  - [  -0.0023755400000000, -0.0014844800000000,  0.0047388800000000 ]  - [  -0.0052861800000000, -0.0003223400000000,  0.0047818900000000 ]  - [  -0.0029950400000000, -0.0020788900000000,  0.0072217200000000 ]  - [   0.0001676900000000, -0.0034999200000000,  0.0055855300000000 ]  - [  -0.0054357800000000,  0.0002678700000000,  0.0045820600000000 ]  - [  -0.0030418100000000, -0.0019579100000000,  0.0069727600000000 ]  - [  -0.0024322500000000, -0.0077888100000000,  0.0071010600000000 ]  - [  -0.0008678900000000, -0.0049878100000000,  0.0052716900000000 ]  - [   0.0034834100000000, -0.0004228900000000,  0.0068095900000000 ]  - [  -0.0017107500000000, -0.0002493800000000,  0.0073685200000000 ]  - [  -0.0017159200000000, -0.0055619700000000,  0.0048867600000000 ]  - [   0.0319883100000000, -0.0030025300000000,  0.0034056900000000 ]  - [   0.0008549400000000, -0.0050015500000000,  0.0042082900000000 ]  - [   0.0007659500000000, -0.0041816200000000,  0.0055807700000000 ]  - [   0.0024722000000000, -0.0032217500000000,  0.0059686400000000 ]  - [   0.0017251000000000, -0.0040443600000000,  0.0055568600000000 ]  - [   0.0007884900000000, -0.0041572300000000,  0.0055462300000000 ]  - [   0.0025233500000000, -0.0033075100000000,  0.0056861500000000 ]  - [   0.0045567400000000,  0.0005887400000000,  0.0051202700000000 ]  - [   0.0035198700000000,  0.0009795500000000,  0.0058066200000000 ]  - [   0.0024463400000000,  0.0019062000000000,  0.0054064100000000 ]  - [   0.0051353200000000,  0.0000164200000000,  0.0048692100000000 ]  - [   0.0036151000000000,  0.0007122300000000,  0.0056483700000000 ]  - [   0.0024902800000000,  0.0017442500000000,  0.0060401600000000 ]  - [   0.0793206100000000, -0.0315513700000000, -0.0513606400000000 ]  - [  -0.0042602000000000,  0.0044292900000000,  0.0056235700000000 ]  - [  -0.0001392600000000,  0.0033994700000000,  0.0077102700000000 ]  - [   0.0076518000000000, -0.0017877600000000,  0.0055504500000000 ]  - [   0.0022185200000000,  0.0014488900000000,  0.0058567500000000 ]  - [   0.0007925600000000,  0.0026390500000000,  0.0068376900000000 ]  - [   0.0019561700000000, -0.0022578800000000, -0.0164396900000000 ]  - [  -0.0003837900000000, -0.0038069200000000, -0.0069156400000000 ]  - [  -0.0016007200000000, -0.0003709800000000, -0.0068908400000000 ]  - [   0.0064805400000000,  0.0031816400000000, -0.0047695600000000 ]  - [   0.0007377100000000, -0.0029799500000000, -0.0066810200000000 ]  - [  -0.0004907000000000, -0.0051824800000000, -0.0052056100000000 ]  - [   0.0046556000000000, -0.0004582500000000, -0.0056844500000000 ]  - [   0.0026426500000000, -0.0015122800000000, -0.0059278300000000 ]  - [   0.0033198500000000, -0.0014016400000000, -0.0063409100000000 ]  - [   0.0044507700000000, -0.0005727600000000, -0.0056061700000000 ]  - [   0.0026076800000000, -0.0016743500000000, -0.0059872500000000 ]  - [   0.0026899900000000, -0.0018600700000000, -0.0072893200000000 ]  - [   0.0006921300000000,  0.0046163300000000,  0.0075837300000000 ]  - [  -0.0031574900000000,  0.0031077600000000,  0.0060580700000000 ]  - [  -0.0011600800000000,  0.0045540000000000,  0.0043790100000000 ]  - [  -0.0002557400000000,  0.0047259600000000,  0.0065656500000000 ]  - [  -0.0032770300000000,  0.0029525900000000,  0.0060282400000000 ]  - [  -0.0022686700000000,  0.0028444300000000,  0.0015820100000000 ]  - [   0.0029390500000000,  0.0078204900000000, -0.0038101900000000 ]  - [  -0.0032584100000000,  0.0033433800000000,  0.0058603900000000 ]  - [  -0.0033861800000000,  0.0024127400000000,  0.0088156200000000 ]  - [  -0.0006186500000000,  0.0056967800000000,  0.0037811600000000 ]  - [  -0.0033212700000000,  0.0031333000000000,  0.0059692600000000 ]  - [  -0.0043270000000000,  0.0003356800000000,  0.0092563500000000 ]  - 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