# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55e655b0-f4b3-4ea9-9c56-719ad4ea8ee8/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 InAg3(PO4)2 / C2/m (12) / materials id 555746](https://mdr.nims.go.jp/datasets/0f8540c4-08b6-42d8-afe4-225e9b445829) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 96 coordinates: [ 0.943607050000000, 0.636078930000000, 0.897857530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.265771400000000, 0.250000000000000, 0.027281800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.265771400000000, 0.750000000000000, 0.027281800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.265771400000000, 0.250000000000000, 0.527281800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.265771400000000, 0.750000000000000, 0.527281800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.056392950000000, 0.363921070000000, 0.102142470000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.056392950000000, 0.863921070000000, 0.102142470000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.056392950000000, 0.363921070000000, 0.602142470000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.056392950000000, 0.863921070000000, 0.602142470000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.943607050000000, 0.363921070000000, 0.397857530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.943607050000000, 0.863921070000000, 0.397857530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.943607050000000, 0.363921070000000, 0.897857530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.943607050000000, 0.863921070000000, 0.897857530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.739000510000000, 0.250000000000000, 0.301274805000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.739000510000000, 0.750000000000000, 0.301274805000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.739000510000000, 0.250000000000000, 0.801274805000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.739000510000000, 0.750000000000000, 0.801274805000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (In) - 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