# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb22cc19-69f2-4b9a-800d-b21f44c8bcdc/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 ErAgTe2 / P-42_1m (113) / materials id 12902](https://mdr.nims.go.jp/datasets/18783973-ab3c-440b-b507-cc08ad40db43) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.864354110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.864354110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.670785690000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Te # 3 coordinates: [ 0.297882290000000, 0.202117710000000, 0.301808270000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.202117710000000, 0.702117710000000, 0.698191730000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.702117710000000, 0.797882290000000, 0.301808270000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.797882290000000, 0.297882290000000, 0.698191730000000 ] mass: 127.600000 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179109140000000 ] mass: 167.259000 - symbol: Er # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820890860000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.145680130129534, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145680130129534, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.214096742254942 ] # c*unit_cell: lattice: - [ 6.864354110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.864354110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.670785690000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.297882290000000, 0.202117710000000, 0.301808270000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.202117710000000, 0.702117710000000, 0.698191730000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.702117710000000, 0.797882290000000, 0.301808270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.797882290000000, 0.297882290000000, 0.698191730000000 ] mass: 127.600000 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179109140000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820890860000000 ] mass: 167.259000 reduced_to: 8supercell: lattice: - [ 13.728708220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.728708220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.683142759999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Te # 33 coordinates: [ 0.148941145000000, 0.101058855000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.648941145000000, 0.101058855000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.148941145000000, 0.601058855000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.648941145000000, 0.601058855000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.148941145000000, 0.101058855000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.648941145000000, 0.101058855000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.148941145000000, 0.601058855000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.648941145000000, 0.601058855000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.148941145000000, 0.101058855000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.648941145000000, 0.101058855000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.148941145000000, 0.601058855000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 44 coordinates: [ 0.648941145000000, 0.601058855000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 45 coordinates: [ 0.148941145000000, 0.101058855000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 46 coordinates: [ 0.648941145000000, 0.101058855000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 47 coordinates: [ 0.148941145000000, 0.601058855000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 48 coordinates: [ 0.648941145000000, 0.601058855000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.101058855000000, 0.351058855000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.601058855000000, 0.351058855000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.101058855000000, 0.851058855000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.601058855000000, 0.851058855000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.101058855000000, 0.351058855000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.601058855000000, 0.351058855000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.101058855000000, 0.851058855000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.601058855000000, 0.851058855000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.101058855000000, 0.351058855000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 58 coordinates: [ 0.601058855000000, 0.351058855000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 59 coordinates: [ 0.101058855000000, 0.851058855000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 60 coordinates: [ 0.601058855000000, 0.851058855000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 61 coordinates: [ 0.101058855000000, 0.351058855000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 62 coordinates: [ 0.601058855000000, 0.351058855000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 63 coordinates: [ 0.101058855000000, 0.851058855000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 64 coordinates: [ 0.601058855000000, 0.851058855000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 65 coordinates: [ 0.351058855000000, 0.398941145000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.851058855000000, 0.398941145000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.351058855000000, 0.898941145000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.851058855000000, 0.898941145000000, 0.075452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.351058855000000, 0.398941145000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.851058855000000, 0.398941145000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.351058855000000, 0.898941145000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.851058855000000, 0.898941145000000, 0.325452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.351058855000000, 0.398941145000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.851058855000000, 0.398941145000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.351058855000000, 0.898941145000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.851058855000000, 0.898941145000000, 0.575452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.351058855000000, 0.398941145000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 78 coordinates: [ 0.851058855000000, 0.398941145000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 79 coordinates: [ 0.351058855000000, 0.898941145000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 80 coordinates: [ 0.851058855000000, 0.898941145000000, 0.825452067500000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 81 coordinates: [ 0.398941145000000, 0.148941145000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.898941145000000, 0.148941145000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.398941145000000, 0.648941145000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.898941145000000, 0.648941145000000, 0.174547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.398941145000000, 0.148941145000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.898941145000000, 0.148941145000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.398941145000000, 0.648941145000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.898941145000000, 0.648941145000000, 0.424547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.398941145000000, 0.148941145000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 90 coordinates: [ 0.898941145000000, 0.148941145000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 91 coordinates: [ 0.398941145000000, 0.648941145000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 92 coordinates: [ 0.898941145000000, 0.648941145000000, 0.674547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 93 coordinates: [ 0.398941145000000, 0.148941145000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 94 coordinates: [ 0.898941145000000, 0.148941145000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 95 coordinates: [ 0.398941145000000, 0.648941145000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 96 coordinates: [ 0.898941145000000, 0.648941145000000, 0.924547932500000 ] mass: 127.600000 reduced_to: 81 - symbol: Er # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.044777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.044777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.044777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.044777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.294777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.294777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.294777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.294777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.544777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.544777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.544777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.544777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.794777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.794777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.794777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.794777285000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.205222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.205222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.205222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.205222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.455222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.455222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.455222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.455222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.705222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.705222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.705222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.705222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.955222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.955222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.955222715000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.955222715000000 ] mass: 167.259000 reduced_to: 113born_effective_charge:- # 1 (Ag) - [ 0.943517400000000, 0.085534520000000, 0.000000000000000 ] - [ -0.085534520000000, 0.943517400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.698266880000000 ]- # 2 (Ag) - [ 0.943517400000000, -0.085534520000000, 0.000000000000000 ] - [ 0.085534520000000, 0.943517400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.698266880000000 ]- # 3 (Te) - [ -2.397514560000000, 0.782499260000000, -0.097519550000000 ] - [ 0.782499260000000, -2.397514560000000, 0.097519550000000 ] - [ 0.111179580000000, -0.111179580000000, -2.589541720000000 ]- # 4 (Te) - [ -2.397514560000000, -0.782499260000000, -0.097519550000000 ] - [ -0.782499260000000, -2.397514560000000, -0.097519550000000 ] - [ 0.111179580000000, 0.111179580000000, -2.589541720000000 ]- # 5 (Te) - [ -2.397514560000000, 0.782499260000000, 0.097519550000000 ] - [ 0.782499260000000, -2.397514560000000, -0.097519550000000 ] - [ -0.111179580000000, 0.111179580000000, -2.589541720000000 ]- # 6 (Te) - [ -2.397514560000000, -0.782499260000000, 0.097519550000000 ] - [ -0.782499260000000, -2.397514560000000, 0.097519550000000 ] - [ -0.111179580000000, -0.111179580000000, -2.589541720000000 ]- # 7 (Er) - [ 3.851511720000000, -0.057785610000000, 0.000000000000000 ] - [ -0.057785610000000, 3.851511720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.480816550000000 ]- # 8 (Er) - [ 3.851511720000000, 0.057785610000000, 0.000000000000000 ] - [ 0.057785610000000, 3.851511720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.480816550000000 ]dielectric_constant: - [ 13.067816150000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.067816150000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.658627470000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0280017000000000, -0.0000043700000000, -0.0001629800000000 ] - [ 0.0001046600000000, 0.0000260500000000, -0.0000064400000000 ] - [ -0.0000902100000000, -0.0000170000000000, 0.0000016500000000 ] - [ 0.0000656300000000, -0.0000082900000000, 0.0000077200000000 ] - 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