# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8675949a-e7b2-4833-9466-a6c899ae1583/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 Nd2C(NO)2 / P-3m1 (164) / materials id 9498](https://mdr.nims.go.jp/datasets/5f3298f8-d47a-493e-ac9c-e4f005d4a967) ## 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: - [ 3.875266090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.937633040000000, 3.356078890000000, 0.000000000000000 ] # b - 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[ 3.875266090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.937633040000000, 3.356078890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.275562369999999 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350678340000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649321660000000 ] mass: 14.006700 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.103168370000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.896831630000000 ] mass: 15.999400 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.819653830000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.180346170000000 ] mass: 144.242000 reduced_to: 7supercell: lattice: - 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symbol: Nd # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.909826915000000 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.909826915000000 ] mass: 144.242000 reduced_to: 91 - symbol: Nd # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.444444443333333, 0.888888890000000, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.777777776666667, 0.888888890000000, 0.090173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.590173085000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.590173085000000 ] mass: 144.242000 reduced_to: 109born_effective_charge:- # 1 (C) - [ -0.262076880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.262076880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.466469410000000 ]- # 2 (N) - [ -1.213872240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.213872240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.040687710000000 ]- # 3 (N) - [ -1.213872240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.213872240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.040687710000000 ]- # 4 (O) - [ -2.610804510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.610804510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.716087340000000 ]- # 5 (O) - [ -2.610804510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.610804510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.716087340000000 ]- # 6 (Nd) - [ 3.955715190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.955715190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.023540340000000 ]- # 7 (Nd) - [ 3.955715190000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.955715190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.023540340000000 ]dielectric_constant: - [ 3.817887290000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.817887290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.178040720000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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