# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a78763b-a710-4ef7-8318-5ab1d7784d30/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 KSO2F / P2_1/m (11) / materials id 6560](https://mdr.nims.go.jp/datasets/a00f3fbb-36df-4c12-8252-06ce3bec1020) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.594985400000000, 0.000000000000000, 0.051619660000000 ] # a - [ 0.000000000000000, 5.753749620000000, 0.000000000000000 ] # b - 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symbol: K # 101 coordinates: [ 0.386845776666667, 0.625000000000000, 0.146209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.720179110000000, 0.625000000000000, 0.146209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.053512443333333, 0.125000000000000, 0.646209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.386845776666667, 0.125000000000000, 0.646209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.720179110000000, 0.125000000000000, 0.646209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 106 coordinates: [ 0.053512443333333, 0.625000000000000, 0.646209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 107 coordinates: [ 0.386845776666667, 0.625000000000000, 0.646209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 108 coordinates: [ 0.720179110000000, 0.625000000000000, 0.646209645000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 109 coordinates: [ 0.279820890000000, 0.375000000000000, 0.353790355000000 ] mass: 39.098300 reduced_to: 109 - 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symbol: K # 119 coordinates: [ 0.613154223333333, 0.875000000000000, 0.853790355000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 120 coordinates: [ 0.946487556666667, 0.875000000000000, 0.853790355000000 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (O) - [ -0.670704560000000, 0.217970380000000, -0.150666210000000 ] - [ -0.081630020000000, -1.663841140000000, 0.726200670000000 ] - [ 0.051087410000000, 0.268516650000000, -1.039996980000000 ]- # 2 (O) - [ -0.670704560000000, -0.217970380000000, -0.150666210000000 ] - [ 0.081630020000000, -1.663841140000000, -0.726200670000000 ] - [ 0.051087410000000, -0.268516650000000, -1.039996980000000 ]- # 3 (O) - [ -0.670704560000000, 0.217970380000000, -0.150666210000000 ] - [ -0.081630020000000, -1.663841140000000, 0.726200670000000 ] - [ 0.051087410000000, 0.268516650000000, -1.039996980000000 ]- # 4 (O) - [ -0.670704560000000, -0.217970380000000, -0.150666210000000 ] - [ 0.081630020000000, -1.663841140000000, -0.726200670000000 ] - [ 0.051087410000000, -0.268516650000000, -1.039996980000000 ]- # 5 (F) - [ -2.151211990000000, 0.000000000000000, -0.260397190000000 ] - [ 0.000000000000000, -0.587178180000000, 0.000000000000000 ] - [ -0.558709650000000, 0.000000000000000, -0.629008390000000 ]- # 6 (F) - [ -2.151211990000000, 0.000000000000000, -0.260397190000000 ] - [ 0.000000000000000, -0.587178180000000, 0.000000000000000 ] - [ -0.558709650000000, 0.000000000000000, -0.629008390000000 ]- # 7 (S) - [ 2.274577770000000, 0.000000000000000, 0.524691220000000 ] - [ 0.000000000000000, 2.680579770000000, 0.000000000000000 ] - [ 0.449004470000000, 0.000000000000000, 1.497434660000000 ]- # 8 (S) - [ 2.274577770000000, 0.000000000000000, 0.524691220000000 ] - [ 0.000000000000000, 2.680579770000000, 0.000000000000000 ] - [ 0.449004470000000, 0.000000000000000, 1.497434660000000 ]- # 9 (K) - [ 1.218043340000000, 0.000000000000000, 0.037038390000000 ] - [ 0.000000000000000, 1.234280700000000, 0.000000000000000 ] - [ 0.007530360000000, 0.000000000000000, 1.211567680000000 ]- # 10 (K) - 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