# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69039b35-60d5-4094-8574-b6a910dd3cff/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 Na2O2 / P-62m (189) / materials id 2340](https://mdr.nims.go.jp/datasets/7a96bcf4-6057-488c-b0d8-7ebe9ea27ae4) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.202054870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.101027440000000, 5.371137070000000, 0.000000000000000 ] # b - 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symbol: Na # 97 coordinates: [ 0.350352330000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.850352330000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.350352330000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.850352330000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.350352330000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 102 coordinates: [ 0.850352330000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 103 coordinates: [ 0.350352330000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 104 coordinates: [ 0.850352330000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 105 coordinates: [ 0.350352330000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 106 coordinates: [ 0.850352330000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 107 coordinates: [ 0.350352330000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 108 coordinates: [ 0.850352330000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 109 coordinates: [ 0.316712455000000, 0.316712455000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 110 coordinates: [ 0.816712455000000, 0.316712455000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 111 coordinates: [ 0.316712455000000, 0.816712455000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.816712455000000, 0.816712455000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 113 coordinates: [ 0.316712455000000, 0.316712455000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 114 coordinates: [ 0.816712455000000, 0.316712455000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 115 coordinates: [ 0.316712455000000, 0.816712455000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 116 coordinates: [ 0.816712455000000, 0.816712455000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 117 coordinates: [ 0.316712455000000, 0.316712455000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 118 coordinates: [ 0.816712455000000, 0.316712455000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 119 coordinates: [ 0.316712455000000, 0.816712455000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 120 coordinates: [ 0.816712455000000, 0.816712455000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 121 coordinates: [ 0.000000000000000, 0.183287545000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 122 coordinates: [ 0.500000000000000, 0.183287545000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 123 coordinates: [ 0.000000000000000, 0.683287545000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 124 coordinates: [ 0.500000000000000, 0.683287545000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 125 coordinates: [ 0.000000000000000, 0.183287545000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 126 coordinates: [ 0.500000000000000, 0.183287545000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 127 coordinates: [ 0.000000000000000, 0.683287545000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 128 coordinates: [ 0.500000000000000, 0.683287545000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 129 coordinates: [ 0.000000000000000, 0.183287545000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 130 coordinates: [ 0.500000000000000, 0.183287545000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 131 coordinates: [ 0.000000000000000, 0.683287545000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 132 coordinates: [ 0.500000000000000, 0.683287545000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 121 - 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