# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68c3f00c-98e4-43a8-8e1b-238f28d130f4/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 KClO3 / P2_1/m (11) / materials id 23022](https://mdr.nims.go.jp/datasets/c5aa13f5-420a-47b7-956f-46eadcca3131) ## 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: - [ 4.666779130000000, 0.000000000000000, -0.008336260000000 ] # a - [ 0.000000000000000, 5.621242310000000, 0.000000000000000 ] # b - 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symbol: K # 10 coordinates: [ 0.648886540000000, 0.250000000000000, 0.293717370000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.214413796297401, 0.000000000000000, 0.074593372181715 ] # a* - [ 0.000000000000000, 0.177896618728041, 0.000000000000000 ] # b* - [ 0.000266529163164, 0.000000000000000, 0.149207526659249 ] # c*unit_cell: lattice: - [ 4.666779130000000, 0.000000000000000, -0.008336260000000 ] # a - [ 0.000000000000000, 5.621242310000000, 0.000000000000000 ] # b - [ -2.333064560000000, 0.000000000000000, 6.706242320000000 ] # c points: - symbol: O # 1 coordinates: [ 0.850395670000000, 0.036197860000000, 0.694165030000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.149604330000000, 0.536197860000000, 0.305834970000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.149604330000000, 0.963802140000000, 0.305834970000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.850395670000000, 0.463802140000000, 0.694165030000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Cl # 92 coordinates: [ 0.624693966666667, 0.125000000000000, 0.912313350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 93 coordinates: [ 0.958027300000000, 0.125000000000000, 0.912313350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.291360633333333, 0.625000000000000, 0.912313350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.624693966666667, 0.625000000000000, 0.912313350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.958027300000000, 0.625000000000000, 0.912313350000000 ] mass: 35.453000 reduced_to: 85 - symbol: K # 97 coordinates: [ 0.117037820000000, 0.375000000000000, 0.353141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.450371153333333, 0.375000000000000, 0.353141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.783704486666667, 0.375000000000000, 0.353141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.117037820000000, 0.875000000000000, 0.353141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.450371153333333, 0.875000000000000, 0.353141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.783704486666667, 0.875000000000000, 0.353141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.117037820000000, 0.375000000000000, 0.853141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.450371153333333, 0.375000000000000, 0.853141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.783704486666667, 0.375000000000000, 0.853141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 106 coordinates: [ 0.117037820000000, 0.875000000000000, 0.853141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 107 coordinates: [ 0.450371153333333, 0.875000000000000, 0.853141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 108 coordinates: [ 0.783704486666667, 0.875000000000000, 0.853141315000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 109 coordinates: [ 0.216295513333333, 0.125000000000000, 0.146858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 110 coordinates: [ 0.549628846666667, 0.125000000000000, 0.146858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 111 coordinates: [ 0.882962180000000, 0.125000000000000, 0.146858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 112 coordinates: [ 0.216295513333333, 0.625000000000000, 0.146858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 113 coordinates: [ 0.549628846666667, 0.625000000000000, 0.146858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 114 coordinates: [ 0.882962180000000, 0.625000000000000, 0.146858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 115 coordinates: [ 0.216295513333333, 0.125000000000000, 0.646858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 116 coordinates: [ 0.549628846666667, 0.125000000000000, 0.646858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 117 coordinates: [ 0.882962180000000, 0.125000000000000, 0.646858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 118 coordinates: [ 0.216295513333333, 0.625000000000000, 0.646858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 119 coordinates: [ 0.549628846666667, 0.625000000000000, 0.646858685000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 120 coordinates: [ 0.882962180000000, 0.625000000000000, 0.646858685000000 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (O) - [ -0.717037240000000, 0.328204590000000, 0.332940770000000 ] - [ 0.073603280000000, -1.650983360000000, -0.751376450000000 ] - [ 0.078633460000000, -0.349692990000000, -0.988498730000000 ]- # 2 (O) - [ -0.717037240000000, -0.328204590000000, 0.332940770000000 ] - [ -0.073603280000000, -1.650983360000000, 0.751376450000000 ] - [ 0.078633460000000, 0.349692990000000, -0.988498730000000 ]- # 3 (O) - [ -0.717037240000000, 0.328204590000000, 0.332940770000000 ] - [ 0.073603280000000, -1.650983360000000, -0.751376450000000 ] - [ 0.078633460000000, -0.349692990000000, -0.988498730000000 ]- # 4 (O) - [ -0.717037240000000, -0.328204590000000, 0.332940770000000 ] - [ -0.073603280000000, -1.650983360000000, 0.751376450000000 ] - 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