# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d13fa0e2-07d7-4157-ae04-a0998848dcc0/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 NdI3 / P6_3/mmc (194) / materials id 864617](https://mdr.nims.go.jp/datasets/ff2a8ddd-a83c-4c91-ae64-73e131ef227b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 10.789903450000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.394951720000000, 9.344330490000001, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.107016762845681, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.245788589486926 ] # c*unit_cell: lattice: - [ 10.789903450000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.394951720000000, 9.344330490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.068537120000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.207806630000000, 0.792193370000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.792193370000000, 0.584386750000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.415613250000000, 0.207806630000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.792193370000000, 0.207806630000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.207806630000000, 0.415613250000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.584386750000000, 0.792193370000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 8supercell: lattice: - [ 21.579806900000001, 0.000000000000000, 0.000000000000000 ] # a - [ -10.789903440000000, 18.688660980000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.274148480000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.437500000000000 ] mass: 144.242000 reduced_to: 1 - 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symbol: I # 123 coordinates: [ 0.292193375000000, 0.896096685000000, 0.687500000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 124 coordinates: [ 0.792193375000000, 0.896096685000000, 0.687500000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 125 coordinates: [ 0.292193375000000, 0.396096685000000, 0.937500000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 126 coordinates: [ 0.792193375000000, 0.396096685000000, 0.937500000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 127 coordinates: [ 0.292193375000000, 0.896096685000000, 0.937500000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 128 coordinates: [ 0.792193375000000, 0.896096685000000, 0.937500000000000 ] mass: 126.904470 reduced_to: 113born_effective_charge:- # 1 (Nd) - [ 1.678349770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.678349770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.816977600000000 ]- # 2 (Nd) - [ 1.678349770000000, 0.000000000000000, 0.000000000000000 ] - 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