# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6cc5a4e-ef76-4476-bd1d-998b9c80ebcb/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 Y2C(NO)2 / P-3m1 (164) / materials id 546864](https://mdr.nims.go.jp/datasets/86630fdb-b459-49b9-b05c-14d791766e72) ## 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: - [ 3.685584599999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.842792300000000, 3.191809890000000, 0.000000000000000 ] # b - 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symbol: N # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.575925480000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.575925480000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.424074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.924074520000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.924074520000000 ] mass: 14.006700 reduced_to: 109born_effective_charge:- # 1 (Y) - [ 3.781589050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.781589050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.965106020000000 ]- # 2 (Y) - [ 3.781589050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.781589050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.965106020000000 ]- # 3 (O) - [ -2.516100130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.516100130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.670350430000000 ]- # 4 (O) - [ -2.516100130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.516100130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.670350430000000 ]- # 5 (C) - 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