# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3f8c16c-ae99-4bde-9ed3-a21782b8ed0c/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 NaNd4I7N2 / Pna2_1 (33) / materials id 568759](https://mdr.nims.go.jp/datasets/8ff34b37-d291-48e2-9de7-f88fdc32beec) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.967152850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.805185379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.884151670000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.401521570000000, 0.053111090000000, 0.256619000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.098478430000000, 0.553111090000000, 0.756619000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.901521570000000, 0.446888910000000, 0.256619000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.598478430000000, 0.946888910000000, 0.756619000000000 ] mass: 22.989769 - symbol: Nd # 5 coordinates: [ 0.896757940000000, 0.911921720000000, 0.324571110000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.087234270000000, 0.123432230000000, 0.318129750000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.411758570000000, 0.392346920000000, 0.060860440000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.914838250000000, 0.126379900000000, 0.583322440000000 ] mass: 144.242000 - symbol: Nd # 9 coordinates: [ 0.587234270000000, 0.376567770000000, 0.318129750000000 ] mass: 144.242000 - 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symbol: N # 54 coordinates: [ 0.003828190000000, 0.986252760000000, 0.947122630000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.996395940000000, 0.004410250000000, 0.196412350000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.496395940000000, 0.495589750000000, 0.196412350000000 ] mass: 14.006700 reduced_to: 56supercell: lattice: - [ 13.967152850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.610370759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.884151670000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.401521570000000, 0.026555545000000, 0.256619000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.401521570000000, 0.526555545000000, 0.256619000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.098478430000000, 0.276555545000000, 0.756619000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.098478430000000, 0.776555545000000, 0.756619000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.901521570000000, 0.223444455000000, 0.256619000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.901521570000000, 0.723444455000000, 0.256619000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.598478430000000, 0.473444455000000, 0.756619000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.598478430000000, 0.973444455000000, 0.756619000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.896757940000000, 0.455960860000000, 0.324571110000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.896757940000000, 0.955960860000000, 0.324571110000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.087234270000000, 0.061716115000000, 0.318129750000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.087234270000000, 0.561716115000000, 0.318129750000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 13 coordinates: [ 0.411758570000000, 0.196173460000000, 0.060860440000000 ] mass: 144.242000 reduced_to: 13 - 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symbol: I # 41 coordinates: [ 0.792825280000000, 0.093273565000000, 0.301092510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.792825280000000, 0.593273565000000, 0.301092510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.982155230000000, 0.323713025000000, 0.963174780000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.982155230000000, 0.823713025000000, 0.963174780000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.751178490000000, 0.214329765000000, 0.041088950000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.751178490000000, 0.714329765000000, 0.041088950000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.026175480000000, 0.341846350000000, 0.292359820000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.026175480000000, 0.841846350000000, 0.292359820000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.526175480000000, 0.408153650000000, 0.292359820000000 ] mass: 126.904470 reduced_to: 49 - 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