# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7442b665-0b52-43ce-bff6-f0781a996fe8/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 Na4Zr2(SiO4)3 / R3c (161) / materials id 555472](https://mdr.nims.go.jp/datasets/c883d471-ea41-4253-8863-e5d29cebabff) ## 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: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"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: - [ 4.618404206666670, 2.666436909999997, 7.343129139999992 ] # a - [ -4.618404203333329, 2.666436909999997, 7.343129139999992 ] # b - [ -0.000000003333329, -5.332873820000002, 7.343129139999992 ] # c points: - symbol: Na # 1 coordinates: [ 0.251672680000000, 0.618474360000001, 0.884865600000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.751672680000000, 0.384865610000000, 0.118474340000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.618474340000000, 0.884865620000001, 0.251672680000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.384865590000000, 0.118474360000000, 0.751672680000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.884865600000000, 0.251672700000001, 0.618474340000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.501683180000000, 0.501683190000001, 0.501683180000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.118474340000000, 0.751672700000000, 0.384865590000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.001683180000000, 0.001683190000002, 0.001683180000000 ] mass: 22.989769 - symbol: Zr # 9 coordinates: [ 0.355816040000000, 0.355816050000000, 0.355816040000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.147549910000000, 0.147549920000003, 0.147549910000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.855816040000000, 0.855816050000002, 0.855816040000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.647549910000000, 0.647549920000001, 0.647549910000000 ] mass: 91.224000 - symbol: Si # 13 coordinates: [ 0.049121130000000, 0.454246990000000, 0.751679430000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.549121130000000, 0.251679410000001, 0.954247020000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.251679440000000, 0.954246990000001, 0.549121130000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.954247020000000, 0.549121100000001, 0.251679440000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.454247020000000, 0.751679400000000, 0.049121130000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.751679430000000, 0.049121100000000, 0.454247020000000 ] mass: 28.085500 - 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