# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1feef305-ba54-4309-ab0e-9d736fd94f7c/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 NaGaSiO4 / P6_3 (173) / materials id 560632](https://mdr.nims.go.jp/datasets/9015d273-fee3-41a0-882f-81d820fb2dbb) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.754463110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.377231550000000, 7.581587460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.274489730000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.064049560000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.073947100000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.564049560000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.488968030000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.573947100000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.988968030000000 ] mass: 22.989769 - symbol: Ga # 7 coordinates: [ 0.657172710000000, 0.971781330000000, 0.250172860000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.342827290000000, 0.028218670000000, 0.750172860000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.314608610000000, 0.342827290000000, 0.250172860000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.028218670000000, 0.685391390000000, 0.250172860000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.685391390000000, 0.657172710000000, 0.750172860000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.971781330000000, 0.314608610000000, 0.750172860000000 ] mass: 69.723000 - symbol: Si # 13 coordinates: [ 0.683390580000000, 0.658196250000000, 0.364933100000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.341803750000000, 0.025194350000000, 0.364933100000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.658196250000000, 0.974805650000000, 0.864933100000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.025194350000000, 0.683390580000000, 0.864933100000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.974805650000000, 0.316609420000000, 0.364933100000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.316609420000000, 0.341803750000000, 0.864933100000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.778972790000000, 0.189620180000000, 0.880994980000000 ] mass: 15.999400 - 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symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.564049560000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.488968030000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.573947100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.988968030000000 ] mass: 22.989769 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.657172710000000, 0.971781330000000, 0.250172860000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.342827290000000, 0.028218670000000, 0.750172860000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.314608610000000, 0.342827290000000, 0.250172860000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.028218670000000, 0.685391390000000, 0.250172860000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.685391390000000, 0.657172710000000, 0.750172860000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.971781330000000, 0.314608610000000, 0.750172860000000 ] mass: 69.723000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.683390580000000, 0.658196250000000, 0.364933100000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.341803750000000, 0.025194350000000, 0.364933100000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.658196250000000, 0.974805650000000, 0.864933100000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.025194350000000, 0.683390580000000, 0.864933100000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.974805650000000, 0.316609420000000, 0.364933100000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.316609420000000, 0.341803750000000, 0.864933100000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.778972790000000, 0.189620180000000, 0.880994980000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.116555290000000, 0.735385970000000, 0.044337950000000 ] mass: 15.999400 reduced_to: 20 - 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symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.536973550000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282024780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.782024780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.244484015000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.744484015000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286973550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786973550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494484015000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.994484015000000 ] mass: 22.989769 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.657172710000000, 0.971781330000000, 0.125086430000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.657172710000000, 0.971781330000000, 0.625086430000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.342827290000000, 0.028218670000000, 0.375086430000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.342827290000000, 0.028218670000000, 0.875086430000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 17 coordinates: [ 0.314608610000000, 0.342827290000000, 0.125086430000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.314608610000000, 0.342827290000000, 0.625086430000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.028218670000000, 0.685391390000000, 0.125086430000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.028218670000000, 0.685391390000000, 0.625086430000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.685391390000000, 0.657172710000000, 0.375086430000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.685391390000000, 0.657172710000000, 0.875086430000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.971781330000000, 0.314608610000000, 0.375086430000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.971781330000000, 0.314608610000000, 0.875086430000000 ] mass: 69.723000 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.683390580000000, 0.658196250000000, 0.182466550000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.683390580000000, 0.658196250000000, 0.682466550000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.341803750000000, 0.025194350000000, 0.182466550000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.341803750000000, 0.025194350000000, 0.682466550000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.658196250000000, 0.974805650000000, 0.432466550000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.658196250000000, 0.974805650000000, 0.932466550000000 ] mass: 28.085500 reduced_to: 29 - 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symbol: O # 40 coordinates: [ 0.116555290000000, 0.735385970000000, 0.522168975000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.589352610000000, 0.778972790000000, 0.190497490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.589352610000000, 0.778972790000000, 0.690497490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.221027210000000, 0.810379820000000, 0.190497490000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.221027210000000, 0.810379820000000, 0.690497490000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.410647390000000, 0.221027210000000, 0.440497490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.410647390000000, 0.221027210000000, 0.940497490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.464820190000000, 0.911182380000000, 0.390948725000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.464820190000000, 0.911182380000000, 0.890948725000000 ] mass: 15.999400 reduced_to: 47 - 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