# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44b4bf4e-fbc9-4c21-8999-2b9fb78c568f/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 NdCl3 / P6_3/m (176) / materials id 23183](https://mdr.nims.go.jp/datasets/335545d0-dd42-4a2c-b33e-f77cd4715f90) ## 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/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.361236750000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.680618370000000, 6.375018030000000, 0.000000000000000 ] # b - 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[ 0.000000000213092, 0.156862301577571, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.237912192985616 ] # c*unit_cell: lattice: - [ 7.361236750000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.680618370000000, 6.375018030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.203231400000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.302513700000000, 0.388004230000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.388004230000000, 0.085490530000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.697486300000000, 0.611995770000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.611995770000000, 0.914509470000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.085490530000000, 0.697486300000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.914509470000000, 0.302513700000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - 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[ 0.000000000000000, 0.000000000000000, -1.440734510000000 ]- # 2 (Cl) - [ -0.636633475405686, 0.010958607625915, 0.000000000000000 ] - [ -0.012998581995606, -1.729585874594314, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.440734510000000 ]- # 3 (Cl) - [ -1.455464440000000, 0.485750860000000, 0.000000000000000 ] - [ 0.461793670000000, -0.910754910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.440734510000000 ]- # 4 (Cl) - [ -0.636633475405686, 0.010958607625915, 0.000000000000000 ] - [ -0.012998581995606, -1.729585874594314, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.440734510000000 ]- # 5 (Cl) - [ -1.457231109614947, -0.460773682275416, 0.000000000000000 ] - [ -0.484730873397414, -0.908988240385053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.440734510000000 ]- # 6 (Cl) - [ -1.457231109614947, -0.460773682275416, 0.000000000000000 ] - [ -0.484730873397414, -0.908988240385053, 0.000000000000000 ] - 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