# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56d9d45b-dfa3-4277-8c85-c25404585a31/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 TlZnPO4 / P2_1 (4) / materials id 18168](https://mdr.nims.go.jp/datasets/995080a9-ad6d-4d3c-b874-27fa50c66574) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.712540030000000, 0.000000000000000, -0.019804830000000 ] # a - [ 0.000000000000000, 5.468859280000000, 0.000000000000000 ] # b - 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[ -1.484780360000000, -0.144209470000000, 0.006809310000000 ] - [ -0.301312440000000, -2.686300880000000, -0.359855190000000 ] - [ -0.062359490000000, -0.338206900000000, -1.536230660000000 ]- # 5 (O) - [ -1.797070320000000, 0.235992360000000, 0.269360580000000 ] - [ 0.252499300000000, -2.269546610000000, -0.265587440000000 ] - [ 0.286529280000000, -0.265979270000000, -1.537943930000000 ]- # 6 (O) - [ -1.797070320000000, -0.235992360000000, 0.269360580000000 ] - [ -0.252499300000000, -2.269546610000000, 0.265587440000000 ] - [ 0.286529280000000, 0.265979270000000, -1.537943930000000 ]- # 7 (O) - [ -1.910619300000000, -0.541343050000000, 0.665155920000000 ] - [ -0.504613740000000, -1.572366940000000, 0.243789020000000 ] - [ 0.694787670000000, 0.236920470000000, -2.119563410000000 ]- # 8 (O) - [ -1.910619300000000, 0.541343050000000, 0.665155920000000 ] - [ 0.504613740000000, -1.572366940000000, -0.243789020000000 ] - [ 0.694787670000000, -0.236920470000000, -2.119563410000000 ]- # 9 (O) - 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[ 2.165823300000000, -0.017265970000000, -0.061847750000000 ] - [ -0.046804470000000, 2.322493630000000, 0.103711720000000 ] - [ 0.086647560000000, -0.041259750000000, 2.212810530000000 ]- # 25 (Tl) - [ 1.948910350000000, 0.016468120000000, 0.161319700000000 ] - [ -0.006955450000000, 1.746321240000000, 0.212459460000000 ] - [ 0.094195790000000, 0.249084650000000, 1.623539270000000 ]- # 26 (Tl) - [ 1.948910350000000, -0.016468120000000, 0.161319700000000 ] - [ 0.006955450000000, 1.746321240000000, -0.212459460000000 ] - [ 0.094195790000000, -0.249084650000000, 1.623539270000000 ]- # 27 (Tl) - [ 1.827637220000000, -0.011753150000000, -0.045807990000000 ] - [ -0.005904010000000, 1.889703250000000, -0.030420320000000 ] - [ -0.062573480000000, -0.031143260000000, 1.693449430000000 ]- # 28 (Tl) - [ 1.827637220000000, 0.011753150000000, -0.045807990000000 ] - [ 0.005904010000000, 1.889703250000000, 0.030420320000000 ] - [ -0.062573480000000, 0.031143260000000, 1.693449430000000 ]dielectric_constant: - 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