# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1b6fc82-6d1a-40c2-9e51-87a78801724b/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 Na2Li(H2N)3 / P4_2/m (84) / materials id 604147](https://mdr.nims.go.jp/datasets/574ce639-8fb9-4405-997f-2cdf59341c2f) ## 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: "P4_2/m" number: 84 Hall_symbol: "-P 4c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.175113060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.175113060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.817268860000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.641603610000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.858396390000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.141603610000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.358396390000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Li # 9 coordinates: [ 0.654247850000000, 0.641453750000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.345752150000000, 0.358546250000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.358546250000000, 0.654247850000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.641453750000000, 0.345752150000000, 0.500000000000000 ] mass: 6.941000 - symbol: H # 13 coordinates: [ 0.161497190000000, 0.164763450000000, 0.771261260000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.344903000000000, 0.951953100000000, 0.358081380000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.164763450000000, 0.838502810000000, 0.271261260000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.655097000000000, 0.048046900000000, 0.358081380000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.838502810000000, 0.835236550000000, 0.771261260000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.655097000000000, 0.048046900000000, 0.641918620000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.242188400000000, 0.689385970000000, 0.924814900000000 ] mass: 1.007940 - 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symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.654247850000000, 0.641453750000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.345752150000000, 0.358546250000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.358546250000000, 0.654247850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.641453750000000, 0.345752150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.161497190000000, 0.164763450000000, 0.771261260000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.344903000000000, 0.951953100000000, 0.358081380000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.164763450000000, 0.838502810000000, 0.271261260000000 ] mass: 1.007940 reduced_to: 15 - 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symbol: H # 34 coordinates: [ 0.310614030000000, 0.242188400000000, 0.575185100000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.242188400000000, 0.689385970000000, 0.075185100000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.048046900000000, 0.344903000000000, 0.141918620000000 ] mass: 1.007940 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.197496430000000, 0.278310820000000, 0.161754680000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.721689180000000, 0.197496430000000, 0.661754680000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.197496430000000, 0.278310820000000, 0.838245320000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.802503570000000, 0.721689180000000, 0.838245320000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.721689180000000, 0.197496430000000, 0.338245320000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.278310820000000, 0.802503570000000, 0.661754680000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.802503570000000, 0.721689180000000, 0.161754680000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.660830230000000, 0.275813590000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.275813590000000, 0.339169770000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.724186410000000, 0.660830230000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.339169770000000, 0.724186410000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.278310820000000, 0.802503570000000, 0.338245320000000 ] mass: 14.006700 reduced_to: 48supercell: lattice: - [ 6.175113060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.175113060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.817268860000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.641603610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.858396390000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.141603610000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.358396390000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.654247850000000, 0.641453750000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.345752150000000, 0.358546250000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.358546250000000, 0.654247850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.641453750000000, 0.345752150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.161497190000000, 0.164763450000000, 0.771261260000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.344903000000000, 0.951953100000000, 0.358081380000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.164763450000000, 0.838502810000000, 0.271261260000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.655097000000000, 0.048046900000000, 0.358081380000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.838502810000000, 0.835236550000000, 0.771261260000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.655097000000000, 0.048046900000000, 0.641918620000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.242188400000000, 0.689385970000000, 0.924814900000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.310614030000000, 0.242188400000000, 0.424814900000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.951953100000000, 0.655097000000000, 0.858081380000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.835236550000000, 0.161497190000000, 0.728738740000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.757811600000000, 0.310614030000000, 0.924814900000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.838502810000000, 0.835236550000000, 0.228738740000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.048046900000000, 0.344903000000000, 0.858081380000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.951953100000000, 0.655097000000000, 0.141918620000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.757811600000000, 0.310614030000000, 0.075185100000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.689385970000000, 0.757811600000000, 0.575185100000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.344903000000000, 0.951953100000000, 0.641918620000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.161497190000000, 0.164763450000000, 0.228738740000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.689385970000000, 0.757811600000000, 0.424814900000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.164763450000000, 0.838502810000000, 0.728738740000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.835236550000000, 0.161497190000000, 0.271261260000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.310614030000000, 0.242188400000000, 0.575185100000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.242188400000000, 0.689385970000000, 0.075185100000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.048046900000000, 0.344903000000000, 0.141918620000000 ] mass: 1.007940 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.197496430000000, 0.278310820000000, 0.161754680000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.721689180000000, 0.197496430000000, 0.661754680000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.197496430000000, 0.278310820000000, 0.838245320000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.802503570000000, 0.721689180000000, 0.838245320000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.721689180000000, 0.197496430000000, 0.338245320000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.278310820000000, 0.802503570000000, 0.661754680000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.802503570000000, 0.721689180000000, 0.161754680000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.660830230000000, 0.275813590000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.275813590000000, 0.339169770000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.724186410000000, 0.660830230000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 46 - 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