# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67212659-6cda-4397-852b-e164c94b3902/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 CsIO3 / Pmn2_1 (31) / materials id 28295](https://mdr.nims.go.jp/datasets/fcd21ba8-6749-4582-b487-da84b024e67d) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.519635880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.594890470000000, 0.000000000000000 ] # b - 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symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.003405340000000, 0.984338300000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.153382799040611, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.217633044036412, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153229853474474 ] # c*unit_cell: lattice: - [ 6.519635880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.594890470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.526143420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.917970670000000, 0.466279400000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.214780450000000, 0.489095500000000, 0.680409200000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.785219550000000, 0.489095500000000, 0.680409200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.714780450000000, 0.510904500000000, 0.180409200000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: I # 83 coordinates: [ 0.250000000000000, 0.825700333333333, 0.500786375000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.750000000000000, 0.825700333333333, 0.500786375000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.174299666666667, 0.250786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.174299666666667, 0.250786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.507633000000000, 0.250786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.507633000000000, 0.250786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.840966333333333, 0.250786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.840966333333333, 0.250786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.174299666666667, 0.750786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.174299666666667, 0.750786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.507633000000000, 0.750786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.507633000000000, 0.750786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.840966333333333, 0.750786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.840966333333333, 0.750786375000000 ] mass: 126.904470 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.250000000000000, 0.332198220000000, 0.242169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.750000000000000, 0.332198220000000, 0.242169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.250000000000000, 0.665531553333333, 0.242169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.750000000000000, 0.665531553333333, 0.242169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.250000000000000, 0.998864886666667, 0.242169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.750000000000000, 0.998864886666667, 0.242169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.250000000000000, 0.332198220000000, 0.742169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.750000000000000, 0.332198220000000, 0.742169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.250000000000000, 0.665531553333333, 0.742169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.750000000000000, 0.665531553333333, 0.742169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.250000000000000, 0.998864886666667, 0.742169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.750000000000000, 0.998864886666667, 0.742169150000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.001135113333333, 0.492169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.001135113333333, 0.492169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.334468446666667, 0.492169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.334468446666667, 0.492169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.000000000000000, 0.667801780000000, 0.492169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.500000000000000, 0.667801780000000, 0.492169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.001135113333333, 0.992169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.500000000000000, 0.001135113333333, 0.992169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.000000000000000, 0.334468446666667, 0.992169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.500000000000000, 0.334468446666667, 0.992169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.000000000000000, 0.667801780000000, 0.992169150000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.500000000000000, 0.667801780000000, 0.992169150000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.027253190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.865429300000000, -0.014651260000000 ] - [ 0.000000000000000, 0.708055770000000, -1.101511790000000 ]- # 2 (O) - [ -2.180650210000000, 0.055335450000000, -1.085606190000000 ] - [ 0.323609030000000, -1.049475010000000, 0.260244590000000 ] - [ -0.617388470000000, 0.021343430000000, -1.660970670000000 ]- # 3 (O) - [ -2.180650210000000, -0.055335450000000, 1.085606190000000 ] - [ -0.323609030000000, -1.049475010000000, 0.260244590000000 ] - [ 0.617388470000000, 0.021343430000000, -1.660970670000000 ]- # 4 (O) - [ -2.180650210000000, -0.055335450000000, -1.085606190000000 ] - [ -0.323609030000000, -1.049475010000000, -0.260244590000000 ] - [ -0.617388470000000, -0.021343430000000, -1.660970670000000 ]- # 5 (O) - [ -1.027253190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.865429300000000, 0.014651260000000 ] - [ 0.000000000000000, -0.708055770000000, -1.101511790000000 ]- # 6 (O) - [ -2.180650210000000, 0.055335450000000, 1.085606190000000 ] - [ 0.323609030000000, -1.049475010000000, -0.260244590000000 ] - [ 0.617388470000000, -0.021343430000000, -1.660970670000000 ]- # 7 (I) - [ 3.983913560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.570012780000000, 0.373590950000000 ] - [ 0.000000000000000, 0.646958380000000, 3.059924920000000 ]- # 8 (I) - [ 3.983913560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.570012780000000, -0.373590950000000 ] - [ 0.000000000000000, -0.646958380000000, 3.059924920000000 ]- # 9 (Cs) - [ 1.404640040000000, 0.000000000000000, 0.000000000000000 ] - 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