# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6fbd724a-fa39-477e-a85b-000310e66cd3/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 Lu2ZnS4 / Pnma (62) / materials id 18332](https://mdr.nims.go.jp/datasets/31a16715-c862-498c-89c6-8c4a04bc3884) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.091938069999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.617120980000000, 0.000000000000000 ] # b - 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symbol: Lu # 110 coordinates: [ 0.764117200000000, 0.875000000000000, 0.248731105000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 111 coordinates: [ 0.764117200000000, 0.375000000000000, 0.748731105000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 112 coordinates: [ 0.764117200000000, 0.875000000000000, 0.748731105000000 ] mass: 174.966800 reduced_to: 109born_effective_charge:- # 1 (S) - [ -2.332889790000000, 0.175257370000000, -0.315681270000000 ] - [ 0.141760320000000, -2.804403890000000, 0.650730770000000 ] - [ -0.335512540000000, 0.704713930000000, -2.275440810000000 ]- # 2 (S) - [ -2.332889790000000, 0.175257370000000, 0.315681270000000 ] - [ 0.141760320000000, -2.804403890000000, -0.650730770000000 ] - [ 0.335512540000000, -0.704713930000000, -2.275440810000000 ]- # 3 (S) - [ -2.332889790000000, -0.175257370000000, -0.315681270000000 ] - [ -0.141760320000000, -2.804403890000000, -0.650730770000000 ] - [ -0.335512540000000, -0.704713930000000, -2.275440810000000 ]- # 4 (S) - 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[ -2.281526620000000, 0.000000000000000, 0.028166030000000 ] - [ 0.000000000000000, -2.239830150000000, 0.000000000000000 ] - [ 0.049648100000000, 0.000000000000000, -2.677181930000000 ]- # 15 (S) - [ -2.281526620000000, 0.000000000000000, -0.028166030000000 ] - [ 0.000000000000000, -2.239830150000000, 0.000000000000000 ] - [ -0.049648100000000, 0.000000000000000, -2.677181930000000 ]- # 16 (S) - [ -2.281526620000000, 0.000000000000000, 0.028166030000000 ] - [ 0.000000000000000, -2.239830150000000, 0.000000000000000 ] - [ 0.049648100000000, 0.000000000000000, -2.677181930000000 ]- # 17 (Zn) - [ 1.574724910000000, 0.000000000000000, -0.007025940000000 ] - [ 0.000000000000000, 1.666347700000000, 0.000000000000000 ] - [ 0.003641460000000, 0.000000000000000, 2.266583630000000 ]- # 18 (Zn) - [ 1.574724910000000, 0.000000000000000, 0.007025940000000 ] - [ 0.000000000000000, 1.666347700000000, 0.000000000000000 ] - [ -0.003641460000000, 0.000000000000000, 2.266583630000000 ]- # 19 (Zn) - [ 1.574724910000000, 0.000000000000000, -0.007025940000000 ] - [ 0.000000000000000, 1.666347700000000, 0.000000000000000 ] - [ 0.003641460000000, 0.000000000000000, 2.266583630000000 ]- # 20 (Zn) - [ 1.574724910000000, 0.000000000000000, 0.007025940000000 ] - [ 0.000000000000000, 1.666347700000000, 0.000000000000000 ] - [ -0.003641460000000, 0.000000000000000, 2.266583630000000 ]- # 21 (Lu) - [ 3.614749630000000, 0.618805240000000, 0.190113560000000 ] - [ 0.578808890000000, 4.220739750000000, 0.508994290000000 ] - [ 0.212265550000000, 0.407167140000000, 3.455809180000000 ]- # 22 (Lu) - [ 3.614749630000000, 0.618805240000000, -0.190113560000000 ] - [ 0.578808890000000, 4.220739750000000, -0.508994290000000 ] - [ -0.212265550000000, -0.407167140000000, 3.455809180000000 ]- # 23 (Lu) - [ 3.614749630000000, -0.618805240000000, 0.190113560000000 ] - [ -0.578808890000000, 4.220739750000000, -0.508994290000000 ] - [ 0.212265550000000, -0.407167140000000, 3.455809180000000 ]- # 24 (Lu) - [ 3.614749630000000, -0.618805240000000, -0.190113560000000 ] - [ -0.578808890000000, 4.220739750000000, 0.508994290000000 ] - [ -0.212265550000000, 0.407167140000000, 3.455809180000000 ]- # 25 (Lu) - [ 4.563024740000000, 0.000000000000000, 0.189857050000000 ] - [ 0.000000000000000, 4.221899820000000, 0.000000000000000 ] - [ 0.108100490000000, 0.000000000000000, 3.839656610000000 ]- # 26 (Lu) - [ 4.563024740000000, 0.000000000000000, -0.189857050000000 ] - [ 0.000000000000000, 4.221899820000000, 0.000000000000000 ] - [ -0.108100490000000, 0.000000000000000, 3.839656610000000 ]- # 27 (Lu) - [ 4.563024740000000, 0.000000000000000, 0.189857050000000 ] - [ 0.000000000000000, 4.221899820000000, 0.000000000000000 ] - [ 0.108100490000000, 0.000000000000000, 3.839656610000000 ]- # 28 (Lu) - [ 4.563024740000000, 0.000000000000000, -0.189857050000000 ] - [ 0.000000000000000, 4.221899820000000, 0.000000000000000 ] - [ -0.108100490000000, 0.000000000000000, 3.839656610000000 ]dielectric_constant: - [ 6.217374900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.392245430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.332349990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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