# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0652be75-7298-42b8-929f-8d0fb5c33d57/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 Na3LuSi2O7 / P6_3/m (176) / materials id 554463](https://mdr.nims.go.jp/datasets/87a23fb7-54de-4938-9c2f-3157991f229a) ## 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/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.343643000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.671821510000000, 8.091832200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.642043940000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.016335490000000, 0.332653580000000, 0.911140310000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.332653580000000, 0.316318110000000, 0.411140310000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.016335490000000, 0.332653580000000, 0.588859690000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.983664510000000, 0.667346420000000, 0.088859690000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.683681890000000, 0.016335490000000, 0.411140310000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.667346420000000, 0.683681890000000, 0.911140310000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.316318110000000, 0.983664510000000, 0.911140310000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.316318110000000, 0.983664510000000, 0.588859690000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.683681890000000, 0.016335490000000, 0.088859690000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.667346420000000, 0.683681890000000, 0.588859690000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.983664510000000, 0.667346420000000, 0.411140310000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.332653580000000, 0.316318110000000, 0.088859690000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 22.989769 - symbol: Lu # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.981846430000000 ] mass: 174.966800 - 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[ 0.000000000000000, 0.123581405951547, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073302798642063 ] # c*unit_cell: lattice: - [ 9.343643000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.671821510000000, 8.091832200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.642043940000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.016335490000000, 0.332653580000000, 0.911140310000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.332653580000000, 0.316318110000000, 0.411140310000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.016335490000000, 0.332653580000000, 0.588859690000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.983664510000000, 0.667346420000000, 0.088859690000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.683681890000000, 0.016335490000000, 0.411140310000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.667346420000000, 0.683681890000000, 0.911140310000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.316318110000000, 0.983664510000000, 0.911140310000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.316318110000000, 0.983664510000000, 0.588859690000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.683681890000000, 0.016335490000000, 0.088859690000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.667346420000000, 0.683681890000000, 0.588859690000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.983664510000000, 0.667346420000000, 0.411140310000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.332653580000000, 0.316318110000000, 0.088859690000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - 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symbol: O # 61 coordinates: [ 0.325760210000000, 0.901114040000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.270703670000000, 0.827014850000000, 0.064059650000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.194816940000000, 0.045812550000000, 0.358234840000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.385319550000000, 0.515375010000000, 0.617799240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.805183060000000, 0.954187450000000, 0.641765160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.827014850000000, 0.556311190000000, 0.564059650000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.098885960000000, 0.424646190000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.149004390000000, 0.194816940000000, 0.641765160000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.954187450000000, 0.149004390000000, 0.358234840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.869944540000000, 0.385319550000000, 0.382200760000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.045812550000000, 0.850995610000000, 0.641765160000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.130055460000000, 0.614680450000000, 0.882200760000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.869944540000000, 0.385319550000000, 0.117799240000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.954187450000000, 0.149004390000000, 0.141765160000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.805183060000000, 0.954187450000000, 0.858234840000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.424646190000000, 0.325760210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.443688810000000, 0.270703670000000, 0.564059650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.515375010000000, 0.130055460000000, 0.117799240000000 ] mass: 15.999400 reduced_to: 78supercell: lattice: - [ 9.343643000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.671821510000000, 8.091832200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.642043940000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.016335490000000, 0.332653580000000, 0.911140310000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.332653580000000, 0.316318110000000, 0.411140310000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.016335490000000, 0.332653580000000, 0.588859690000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.983664510000000, 0.667346420000000, 0.088859690000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.683681890000000, 0.016335490000000, 0.411140310000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.667346420000000, 0.683681890000000, 0.911140310000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.316318110000000, 0.983664510000000, 0.911140310000000 ] mass: 22.989769 reduced_to: 7 - 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