# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00b4d9d0-f9ed-4ca8-87cc-a670fbd6e615/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 Li2ZrN2 / P-3m1 (164) / materials id 3216](https://mdr.nims.go.jp/datasets/12b08603-468a-4b98-ba42-ad9836cb4f01) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.259256710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.629628360000000, 2.822599100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.416755870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617117730000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.382882270000000 ] mass: 6.941000 - symbol: N # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222619100000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777380900000000 ] mass: 14.006700 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.306818421799000, 0.177141699483321, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.354283397879635, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184612344362494 ] # c*unit_cell: lattice: - [ 3.259256710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.629628360000000, 2.822599100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.416755870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617117730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.382882270000000 ] mass: 6.941000 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222619100000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777380900000000 ] mass: 14.006700 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5supercell: lattice: - [ 9.777770130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.888885080000001, 8.467797300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.833511740000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.308558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.808558865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.191441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.691441135000000 ] mass: 6.941000 reduced_to: 19 - symbol: N # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.111309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.611309550000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.388690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.888690450000000 ] mass: 14.006700 reduced_to: 55 - symbol: Zr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 91.224000 reduced_to: 73born_effective_charge:- # 1 (Li) - [ 0.713768230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.713768230000000, 0.000000000000000 ] - 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