# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e1a2b1e-8156-4f87-9008-329c9008afe2/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 LiGaSiO4 / R3 (146) / materials id 18147](https://mdr.nims.go.jp/datasets/90fda6da-d0ab-4518-abd5-fe8b1a216d8a) ## 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: Si # 101 coordinates: [ 0.120345970000000, 0.649421940000000, 0.082889120000000 ] mass: 28.085500 reduced_to: 95 - symbol: Si # 102 coordinates: [ 0.350578060000000, 0.470924030000000, 0.082889120000000 ] mass: 28.085500 reduced_to: 96 - symbol: Si # 103 coordinates: [ 0.543396080000000, 0.679589030000000, 0.582700080000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 104 coordinates: [ 0.320410970000000, 0.863807040000000, 0.582700080000000 ] mass: 28.085500 reduced_to: 92 - symbol: Si # 105 coordinates: [ 0.136192960000000, 0.456603920000000, 0.582700080000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 106 coordinates: [ 0.195742640000000, 0.212987370000000, 0.416222450000000 ] mass: 28.085500 reduced_to: 94 - symbol: Si # 107 coordinates: [ 0.787012630000000, 0.982755270000000, 0.416222450000000 ] mass: 28.085500 reduced_to: 95 - symbol: Si # 108 coordinates: [ 0.017244730000000, 0.804257360000000, 0.416222450000000 ] mass: 28.085500 reduced_to: 96 - symbol: Ga # 109 coordinates: [ 0.862331540000000, 0.543279360000000, 0.084021020000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 110 coordinates: [ 0.456720640000000, 0.319052180000000, 0.084021020000000 ] mass: 69.723000 reduced_to: 110 - symbol: Ga # 111 coordinates: [ 0.680947820000000, 0.137668460000000, 0.084021020000000 ] mass: 69.723000 reduced_to: 111 - symbol: Ga # 112 coordinates: [ 0.471135890000000, 0.117722910000000, 0.584051020000000 ] mass: 69.723000 reduced_to: 112 - symbol: Ga # 113 coordinates: [ 0.882277090000000, 0.353412980000000, 0.584051020000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.646587020000000, 0.528864110000000, 0.584051020000000 ] mass: 69.723000 reduced_to: 114 - symbol: Ga # 115 coordinates: [ 0.528998210000000, 0.876612700000000, 0.417354360000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 116 coordinates: [ 0.123387300000000, 0.652385510000000, 0.417354360000000 ] mass: 69.723000 reduced_to: 110 - symbol: Ga # 117 coordinates: [ 0.347614490000000, 0.471001790000000, 0.417354360000000 ] mass: 69.723000 reduced_to: 111 - symbol: Ga # 118 coordinates: [ 0.137802560000000, 0.451056250000000, 0.917384360000000 ] mass: 69.723000 reduced_to: 112 - 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