# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f13d1ee7-0aeb-49a2-a6eb-38beba8ee810/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 MgCN2 / R-3m (166) / materials id 9166](https://mdr.nims.go.jp/datasets/1a3acb9c-2439-4cbe-9a31-ed73fb69cd30) ## 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: - [ 1.629213980000002, 0.940627133333332, 4.722933979999995 ] # a - [ -1.629213979999998, 0.940627133333332, 4.722933979999995 ] # b - [ 0.000000000000002, -1.881254266666667, 4.722933979999995 ] # c points: - symbol: C # 1 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 12.010700 - symbol: N # 2 coordinates: [ 0.413142040000000, 0.413142030000002, 0.413142040000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.586857960000000, 0.586857950000003, 0.586857960000000 ] mass: 14.006700 - symbol: Mg # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.306896458131301, 0.177186752072571, 0.070577597473284 ] # a* - [ -0.306896458131301, 0.177186752072571, 0.070577597473284 ] # b* - [ 0.000000000000000, -0.354373504145142, 0.070577597473284 ] # c*unit_cell: lattice: - [ 3.258427960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.629213980000000, 2.821881400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.168801940000000 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746475370000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920191290000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.079808710000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253524630000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413142040000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586857960000000 ] mass: 14.006700 reduced_to: 5 - symbol: Mg # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 10supercell: lattice: - [ 9.775283880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.887641940000000, 8.465644200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.168801940000000 ] # c points: - symbol: C # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: N # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.413142040000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.413142040000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.413142040000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.413142040000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.413142040000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.413142040000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.586857960000000 ] mass: 14.006700 reduced_to: 37 - symbol: Mg # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 24.305000 reduced_to: 82born_effective_charge:- # 1 (C) - [ 0.077813960000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, 0.077813950000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.789443480000000 ]- # 2 (N) - [ -1.083185350000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.083185350000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.427947700000000 ]- # 3 (N) - [ -1.083185350000000, -0.000000000000000, -0.000000000000001 ] - [ -0.000000000000000, -1.083185350000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.427947700000000 ]- # 4 (Mg) - [ 2.088556740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.088556740000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.066451910000000 ]dielectric_constant: - [ 2.708351810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.708351810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.971330540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1362865200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028261400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027796600000000, 0.0000000000000000, 0.0000000000000000 ] - 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