# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b93442df-5c49-4e82-b549-c4c3bcc34e17/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 Li2ZrTeO6 / R3 (146) / materials id 6782](https://mdr.nims.go.jp/datasets/1ae6482e-0222-49e4-8c84-e6db4f2cfd4a) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 89 coordinates: [ 0.351811735000000, 0.020099670000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.851811735000000, 0.020099670000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.351811735000000, 0.520099670000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.851811735000000, 0.520099670000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.479900330000000, 0.331712065000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.979900330000000, 0.331712065000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.479900330000000, 0.831712065000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.979900330000000, 0.831712065000000, 0.903890740000000 ] mass: 15.999400 reduced_to: 45 - symbol: Zr # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000482050000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000482050000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000482050000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000482050000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333815380000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333815380000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333815380000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333815380000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.667148720000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.667148720000000 ] mass: 91.224000 reduced_to: 97 - 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