# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/228451e9-7972-403a-9bd6-7343661173da/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 YAgTe2 / P-42_1m (113) / materials id 12903](https://mdr.nims.go.jp/datasets/ce7ded5f-ae72-4ea6-b00a-2af58e8b31e0) ## 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: - [ 6.903405850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.903405850000000, 0.000000000000000 ] # b - 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symbol: Te # 96 coordinates: [ 0.898976115000000, 0.648976115000000, 0.924999410000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 97 coordinates: [ 0.101023885000000, 0.351023885000000, 0.174999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.601023885000000, 0.351023885000000, 0.174999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.101023885000000, 0.851023885000000, 0.174999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.601023885000000, 0.851023885000000, 0.174999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.101023885000000, 0.351023885000000, 0.424999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.601023885000000, 0.351023885000000, 0.424999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.101023885000000, 0.851023885000000, 0.424999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.601023885000000, 0.851023885000000, 0.424999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.101023885000000, 0.351023885000000, 0.674999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.601023885000000, 0.351023885000000, 0.674999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.101023885000000, 0.851023885000000, 0.674999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.601023885000000, 0.851023885000000, 0.674999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.101023885000000, 0.351023885000000, 0.924999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 110 coordinates: [ 0.601023885000000, 0.351023885000000, 0.924999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 111 coordinates: [ 0.101023885000000, 0.851023885000000, 0.924999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 112 coordinates: [ 0.601023885000000, 0.851023885000000, 0.924999410000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 113 coordinates: [ 0.148976115000000, 0.101023885000000, 0.075000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 114 coordinates: [ 0.648976115000000, 0.101023885000000, 0.075000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 115 coordinates: [ 0.148976115000000, 0.601023885000000, 0.075000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 116 coordinates: [ 0.648976115000000, 0.601023885000000, 0.075000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 117 coordinates: [ 0.148976115000000, 0.101023885000000, 0.325000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 118 coordinates: [ 0.648976115000000, 0.101023885000000, 0.325000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 119 coordinates: [ 0.148976115000000, 0.601023885000000, 0.325000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 120 coordinates: [ 0.648976115000000, 0.601023885000000, 0.325000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 121 coordinates: [ 0.148976115000000, 0.101023885000000, 0.575000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 122 coordinates: [ 0.648976115000000, 0.101023885000000, 0.575000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 123 coordinates: [ 0.148976115000000, 0.601023885000000, 0.575000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 124 coordinates: [ 0.648976115000000, 0.601023885000000, 0.575000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 125 coordinates: [ 0.148976115000000, 0.101023885000000, 0.825000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 126 coordinates: [ 0.648976115000000, 0.101023885000000, 0.825000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 127 coordinates: [ 0.148976115000000, 0.601023885000000, 0.825000590000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 128 coordinates: [ 0.648976115000000, 0.601023885000000, 0.825000590000000 ] mass: 127.600000 reduced_to: 113born_effective_charge:- # 1 (Y) - [ 3.850781670000000, 0.084027020000000, 0.000000000000000 ] - [ 0.084027020000000, 3.850781670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.424809270000000 ]- # 2 (Y) - [ 3.850781670000001, -0.084027020000000, 0.000000000000000 ] - [ -0.084027020000000, 3.850781670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.424809270000000 ]- # 3 (Ag) - [ 0.956284480000000, 0.088466250000000, 0.000000000000000 ] - [ -0.088466250000000, 0.956284480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731374270000000 ]- # 4 (Ag) - [ 0.956284480000000, -0.088466250000000, 0.000000000000000 ] - [ 0.088466250000000, 0.956284480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731374270000000 ]- # 5 (Te) - [ -2.403533080000000, 0.767085930000000, 0.096259130000000 ] - [ 0.767085930000000, -2.403533080000000, -0.096259130000000 ] - [ -0.105499620000000, 0.105499620000000, -2.578091770000000 ]- # 6 (Te) - [ -2.403533080000000, -0.767085930000000, 0.096259130000000 ] - [ -0.767085930000000, -2.403533080000000, 0.096259130000000 ] - [ -0.105499620000000, -0.105499620000000, -2.578091770000000 ]- # 7 (Te) - 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