# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/729887f8-274c-4f5c-8efa-989989e2c2c8/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 LiZnPO4 / R3 (146) / materials id 17056](https://mdr.nims.go.jp/datasets/e70f8498-0812-4c38-a544-21de1ca2756b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.690753290000000, 0.634306360000003, 0.352758530000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.259562790000000, 0.925869920000000, 0.978457800000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.978457800000000, 0.259562790000000, 0.925869920000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.925869920000000, 0.978457800000000, 0.259562790000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.025623840000000, 0.699506710000002, 0.028339870000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.028339870000000, 0.025623830000002, 0.699506720000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.699506720000000, 0.028339860000002, 0.025623840000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.634306360000000, 0.352758530000003, 0.690753290000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.311256240000000, 0.311607820000002, 0.631833640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.311607830000000, 0.631833630000002, 0.311256240000000 ] mass: 15.999400 - 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symbol: Zn # 110 coordinates: [ 0.680973750000000, 0.139179000000000, 0.085540760000000 ] mass: 65.380000 reduced_to: 110 - symbol: Zn # 111 coordinates: [ 0.860821000000000, 0.541794740000000, 0.085540760000000 ] mass: 65.380000 reduced_to: 111 - symbol: Zn # 112 coordinates: [ 0.879786020000000, 0.353210190000000, 0.583572930000000 ] mass: 65.380000 reduced_to: 112 - symbol: Zn # 113 coordinates: [ 0.646789810000000, 0.526575820000000, 0.583572930000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 114 coordinates: [ 0.473424180000000, 0.120213980000000, 0.583572930000000 ] mass: 65.380000 reduced_to: 114 - symbol: Zn # 115 coordinates: [ 0.124871930000000, 0.652359590000000, 0.418874090000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 116 coordinates: [ 0.347640410000000, 0.472512330000000, 0.418874090000000 ] mass: 65.380000 reduced_to: 110 - symbol: Zn # 117 coordinates: [ 0.527487670000000, 0.875128070000000, 0.418874090000000 ] mass: 65.380000 reduced_to: 111 - symbol: Zn # 118 coordinates: [ 0.546452680000000, 0.686543520000000, 0.916906260000000 ] mass: 65.380000 reduced_to: 112 - 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