# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e495e2c1-0e28-4595-945b-15fe4e50682d/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 NaNbN2 / R-3m (166) / materials id 7017](https://mdr.nims.go.jp/datasets/2879e335-ffd2-4aa3-8ea1-c7d2686222eb) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.562572883333335, 0.902151869999999, 5.645578816666661 ] # a - [ -1.562572876666665, 0.902151869999999, 5.645578816666661 ] # b - [ -0.000000006666665, -1.804303740000001, 5.645578816666661 ] # c points: - symbol: N # 1 coordinates: [ 0.267967750000000, 0.267967760000003, 0.267967750000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.732032240000000, 0.732032240000002, 0.732032240000000 ] mass: 14.006700 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 22.989769 - symbol: Nb # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.319985074872156, 0.184743468524928, 0.059043252101853 ] # a* - [ -0.319985074872156, 0.184743470889534, 0.059043252101854 ] # b* - [ 0.000000000000000, -0.369486939414462, 0.059043252101853 ] # c*unit_cell: lattice: - [ 3.125145760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.562572870000000, 2.706455610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.936736450000001 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.934634420000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732032240000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267967760000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.065365580000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.601301090000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.398698910000000 ] mass: 14.006700 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Nb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 10supercell: lattice: - [ 9.375437280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.687718609999999, 8.119366830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.936736450000001 ] # c points: - symbol: N # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.934634420000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.934634420000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.934634420000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: Na # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Nb # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 92.906380 reduced_to: 82born_effective_charge:- # 1 (N) - [ -6.145053670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.145053670000001, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -1.884241100000000 ]- # 2 (N) - [ -6.145053670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.145053670000002, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -1.884241100000000 ]- # 3 (Na) - [ 0.970905170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.970905180000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.713305500000000 ]- # 4 (Nb) - [ 11.319202160000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 11.319202160000000, 0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, 2.055176700000000 ]dielectric_constant: - [ 20.060223579999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 20.060223579999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.712367270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1141420800000000, -0.0008784800000000, 0.0116161600000000 ] - [ 0.0202220800000000, -0.0054602900000000, 0.0153698200000000 ] - [ 0.0199836400000000, 0.0053170900000000, 0.0101406500000000 ] - 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