# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3854fc3-2c92-4f47-8c87-4ce36673f36c/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 Zn2SiO4 / R-3 (148) / materials id 3789](https://mdr.nims.go.jp/datasets/bd51a3e4-ce9a-4431-abc5-aa49225a6144) ## 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: "R-3" number: 148 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 # 74 coordinates: [ 0.878154390000000, 0.529069290000000, 0.583003860000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 75 coordinates: [ 0.470930710000000, 0.349085100000000, 0.583003860000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.682418430000000, 0.544821050000000, 0.083662800000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.455178950000000, 0.137597380000000, 0.083662800000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.862402620000000, 0.317581570000000, 0.083662800000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 79 coordinates: [ 0.317581570000000, 0.455178950000000, 0.916337200000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 80 coordinates: [ 0.544821050000000, 0.862402620000000, 0.916337200000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 81 coordinates: [ 0.137597380000000, 0.682418430000000, 0.916337200000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 82 coordinates: [ 0.349085100000000, 0.878154390000000, 0.416996140000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 83 coordinates: [ 0.121845610000000, 0.470930710000000, 0.416996140000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 84 coordinates: [ 0.529069290000000, 0.650914900000000, 0.416996140000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 85 coordinates: [ 0.984248240000000, 0.788512280000000, 0.249670530000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 86 coordinates: [ 0.211487720000000, 0.195735960000000, 0.249670530000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 87 coordinates: [ 0.804264040000000, 0.015751760000000, 0.249670530000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 88 coordinates: [ 0.015751760000000, 0.211487720000000, 0.750329470000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 89 coordinates: [ 0.788512280000000, 0.804264040000000, 0.750329470000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 90 coordinates: [ 0.195735960000000, 0.984248240000000, 0.750329470000000 ] mass: 28.085500 reduced_to: 78 - symbol: Zn # 91 coordinates: [ 0.858616610000000, 0.310875190000000, 0.751636910000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 92 coordinates: [ 0.452258590000000, 0.141383390000000, 0.751636910000000 ] mass: 65.380000 reduced_to: 92 - symbol: Zn # 93 coordinates: [ 0.689124810000000, 0.547741410000000, 0.751636910000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.474716730000000, 0.355791480000000, 0.915029760000000 ] mass: 65.380000 reduced_to: 94 - symbol: Zn # 95 coordinates: [ 0.881074740000000, 0.525283270000000, 0.915029760000000 ] mass: 65.380000 reduced_to: 95 - symbol: Zn # 96 coordinates: [ 0.644208520000000, 0.118925260000000, 0.915029760000000 ] mass: 65.380000 reduced_to: 96 - symbol: Zn # 97 coordinates: [ 0.982899040000000, 0.790263770000000, 0.915712160000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.209736230000000, 0.192635260000000, 0.915712160000000 ] mass: 65.380000 reduced_to: 98 - symbol: Zn # 99 coordinates: [ 0.807364740000000, 0.017100960000000, 0.915712160000000 ] mass: 65.380000 reduced_to: 99 - symbol: Zn # 100 coordinates: [ 0.350434300000000, 0.876402890000000, 0.750954510000000 ] mass: 65.380000 reduced_to: 100 - symbol: Zn # 101 coordinates: [ 0.123597110000000, 0.474031400000000, 0.750954510000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 102 coordinates: [ 0.525968600000000, 0.649565700000000, 0.750954510000000 ] mass: 65.380000 reduced_to: 102 - symbol: Zn # 103 coordinates: [ 0.525283270000000, 0.644208520000000, 0.084970240000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 104 coordinates: [ 0.118925260000000, 0.474716730000000, 0.084970240000000 ] mass: 65.380000 reduced_to: 92 - symbol: Zn # 105 coordinates: [ 0.355791480000000, 0.881074740000000, 0.084970240000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 106 coordinates: [ 0.141383390000000, 0.689124810000000, 0.248363090000000 ] mass: 65.380000 reduced_to: 94 - symbol: Zn # 107 coordinates: [ 0.547741410000000, 0.858616610000000, 0.248363090000000 ] mass: 65.380000 reduced_to: 95 - symbol: Zn # 108 coordinates: [ 0.310875190000000, 0.452258590000000, 0.248363090000000 ] mass: 65.380000 reduced_to: 96 - symbol: Zn # 109 coordinates: [ 0.649565700000000, 0.123597110000000, 0.249045490000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 110 coordinates: [ 0.876402890000000, 0.525968600000000, 0.249045490000000 ] mass: 65.380000 reduced_to: 98 - symbol: Zn # 111 coordinates: [ 0.474031400000000, 0.350434300000000, 0.249045490000000 ] mass: 65.380000 reduced_to: 99 - symbol: Zn # 112 coordinates: [ 0.017100960000000, 0.209736230000000, 0.084287840000000 ] mass: 65.380000 reduced_to: 100 - symbol: Zn # 113 coordinates: [ 0.790263770000000, 0.807364740000000, 0.084287840000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 114 coordinates: [ 0.192635260000000, 0.982899040000000, 0.084287840000000 ] mass: 65.380000 reduced_to: 102 - symbol: Zn # 115 coordinates: [ 0.191949940000000, 0.977541850000000, 0.418303580000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 116 coordinates: [ 0.785591930000000, 0.808050060000000, 0.418303580000000 ] mass: 65.380000 reduced_to: 92 - symbol: Zn # 117 coordinates: [ 0.022458150000000, 0.214408070000000, 0.418303580000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 118 coordinates: [ 0.808050060000000, 0.022458150000000, 0.581696420000000 ] mass: 65.380000 reduced_to: 94 - 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