# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30eeb1eb-91bb-4db7-891f-3b249e8abac9/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 Cs2ZrF6 / P-3m1 (164) / materials id 7903](https://mdr.nims.go.jp/datasets/09b43752-d3ea-453b-bd16-1bc4e272371f) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.345269410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.172634700000000, 5.495164500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.972895620000000 ] # c points: - symbol: F # 1 coordinates: [ 0.846721880000000, 0.153278120000000, 0.776923420000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.846721880000000, 0.693443750000000, 0.776923420000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.306556250000000, 0.153278120000000, 0.776923420000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.153278120000000, 0.846721880000000, 0.223076580000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.153278120000000, 0.306556250000000, 0.223076580000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.693443750000000, 0.846721880000000, 0.223076580000000 ] mass: 18.998403 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.304089770000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.695910230000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.157597721292026, 0.090989086716514, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181978173719822, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.201090084412429 ] # c*unit_cell: lattice: - [ 6.345269410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.172634700000000, 5.495164500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.972895620000000 ] # c points: - symbol: F # 1 coordinates: [ 0.846721880000000, 0.153278120000000, 0.776923420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.846721880000000, 0.693443750000000, 0.776923420000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.306556250000000, 0.153278120000000, 0.776923420000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.153278120000000, 0.846721880000000, 0.223076580000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.153278120000000, 0.306556250000000, 0.223076580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.693443750000000, 0.846721880000000, 0.223076580000000 ] mass: 18.998403 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.304089770000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.695910230000000 ] mass: 132.905452 reduced_to: 9supercell: lattice: - [ 12.690538820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.345269400000000, 10.990328999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.918686860000001 ] # c points: - symbol: F # 1 coordinates: [ 0.423360940000000, 0.076639060000000, 0.258974473333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.923360940000000, 0.076639060000000, 0.258974473333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.423360940000000, 0.576639060000000, 0.258974473333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.923360940000000, 0.576639060000000, 0.258974473333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.423360940000000, 0.076639060000000, 0.592307806666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.923360940000000, 0.076639060000000, 0.592307806666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.423360940000000, 0.576639060000000, 0.592307806666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.923360940000000, 0.576639060000000, 0.592307806666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.423360940000000, 0.076639060000000, 0.925641140000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.923360940000000, 0.076639060000000, 0.925641140000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.423360940000000, 0.576639060000000, 0.925641140000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.923360940000000, 0.576639060000000, 0.925641140000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 58 coordinates: [ 0.576639060000000, 0.153278125000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.076639060000000, 0.653278125000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.576639060000000, 0.653278125000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.346721875000000, 0.423360940000000, 0.074358860000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.846721875000000, 0.423360940000000, 0.074358860000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.346721875000000, 0.923360940000000, 0.074358860000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.846721875000000, 0.923360940000000, 0.074358860000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.346721875000000, 0.423360940000000, 0.407692193333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.846721875000000, 0.423360940000000, 0.407692193333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.346721875000000, 0.923360940000000, 0.407692193333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.846721875000000, 0.923360940000000, 0.407692193333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.346721875000000, 0.423360940000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.846721875000000, 0.423360940000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.346721875000000, 0.923360940000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.846721875000000, 0.923360940000000, 0.741025526666667 ] mass: 18.998403 reduced_to: 61 - symbol: Zr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.101363256666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.101363256666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.101363256666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.101363256666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.434696590000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.434696590000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.434696590000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.434696590000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.768029923333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.768029923333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.768029923333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.768029923333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.231970076666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.231970076666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.231970076666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.231970076666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.565303410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.565303410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.565303410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.565303410000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.898636743333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.898636743333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.898636743333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.898636743333333 ] mass: 132.905452 reduced_to: 97born_effective_charge:- # 1 (F) - [ -1.384333330000000, 0.285740950000000, -0.467994400000000 ] - [ 0.285740950000000, -1.054388100000000, 0.270196690000000 ] - [ -0.465069660000000, 0.268508090000000, -1.140603630000000 ]- # 2 (F) - [ -0.889415485898501, 0.000000001120714, 0.000000002934488 ] - [ -0.000000000083215, -1.549305944101499, -0.540393384231035 ] - [ 0.000000002448485, -0.537016185087226, -1.140603630000000 ]- # 3 (F) - [ -1.384333329101499, -0.285740950215463, 0.467994397065512 ] - [ -0.285740950822037, -1.054388100898501, 0.270196694231035 ] - [ 0.465069657551515, 0.268508095087226, -1.140603630000000 ]- # 4 (F) - [ -1.384333330000000, 0.285740950000000, -0.467994400000000 ] - [ 0.285740950000000, -1.054388100000000, 0.270196690000000 ] - [ -0.465069660000000, 0.268508090000000, -1.140603630000000 ]- # 5 (F) - [ -0.889415485898501, 0.000000001120714, 0.000000002934488 ] - [ -0.000000000083215, -1.549305944101499, -0.540393384231035 ] - [ 0.000000002448485, -0.537016185087226, -1.140603630000000 ]- # 6 (F) - [ -1.384333329101499, -0.285740950215463, 0.467994397065512 ] - [ -0.285740950822037, -1.054388100898501, 0.270196694231035 ] - [ 0.465069657551515, 0.268508095087226, -1.140603630000000 ]- # 7 (Zr) - [ 4.530109750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.530109750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.131987360000000 ]- # 8 (Cs) - [ 1.393027280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.393027280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.355817210000000 ]- # 9 (Cs) - [ 1.393027280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.393027280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.355817210000000 ]dielectric_constant: - [ 2.403938730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.403938730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.319876880000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0843291500000000, 0.0384366700000000, -0.0553678300000000 ] - [ 0.0014234500000000, -0.0001297500000000, 0.0001999300000000 ] - [ 0.0002968400000000, -0.0007826100000000, 0.0000076200000000 ] - 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