# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d95e5036-9a59-4616-a7cc-25b8b6f846f4/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 KSbF6 / P4_2/mcm (132) / materials id 556888](https://mdr.nims.go.jp/datasets/924a0aae-7998-4f65-ae7f-ae6462c04fc2) ## 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: "P4_2/mcm" number: 132 Hall_symbol: "-P 4c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.280410130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.280410130000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.318633130000000, 0.318633130000000, 0.635737440000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.756182320000000, 0.756182320000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.243817680000000, 0.756182320000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.681366870000000, 0.681366870000000, 0.635737440000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.681366870000000, 0.318633130000000, 0.135737440000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.318633130000000, 0.681366870000000, 0.864262560000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.243817680000000, 0.243817680000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.189379229147112, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189379229147112, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101337390687889 ] # c*unit_cell: lattice: - [ 5.280410130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.280410130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.868025940000001 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.318633130000000, 0.681366870000000, 0.135737440000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.318633130000000, 0.318633130000000, 0.364262560000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.756182320000000, 0.243817680000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.681366870000000, 0.681366870000000, 0.364262560000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.681366870000000, 0.318633130000000, 0.864262560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.318633130000000, 0.318633130000000, 0.635737440000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.756182320000000, 0.756182320000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.243817680000000, 0.756182320000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.681366870000000, 0.681366870000000, 0.635737440000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.681366870000000, 0.318633130000000, 0.135737440000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.318633130000000, 0.681366870000000, 0.864262560000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.243817680000000, 0.243817680000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.560820260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.560820260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.736051880000002 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: Sb # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 17 - 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symbol: Sb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.159316565000000, 0.340683435000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.659316565000000, 0.340683435000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.159316565000000, 0.840683435000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.659316565000000, 0.840683435000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.159316565000000, 0.340683435000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.659316565000000, 0.340683435000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.159316565000000, 0.840683435000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.659316565000000, 0.840683435000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.159316565000000, 0.159316565000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.659316565000000, 0.159316565000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.159316565000000, 0.659316565000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.659316565000000, 0.659316565000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 41 - 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symbol: F # 54 coordinates: [ 0.878091160000000, 0.121908840000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.378091160000000, 0.621908840000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.878091160000000, 0.621908840000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.340683435000000, 0.340683435000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.840683435000000, 0.340683435000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.340683435000000, 0.840683435000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.840683435000000, 0.840683435000000, 0.182131280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.340683435000000, 0.340683435000000, 0.682131280000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.840683435000000, 0.340683435000000, 0.682131280000000 ] mass: 18.998403 reduced_to: 57 - 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symbol: F # 72 coordinates: [ 0.840683435000000, 0.659316565000000, 0.932131280000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.159316565000000, 0.159316565000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.659316565000000, 0.159316565000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.159316565000000, 0.659316565000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.659316565000000, 0.659316565000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.159316565000000, 0.159316565000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.659316565000000, 0.159316565000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.159316565000000, 0.659316565000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.659316565000000, 0.659316565000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.378091160000000, 0.378091160000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.878091160000000, 0.378091160000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.378091160000000, 0.878091160000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.878091160000000, 0.878091160000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.378091160000000, 0.378091160000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.878091160000000, 0.378091160000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.378091160000000, 0.878091160000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.878091160000000, 0.878091160000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.121908840000000, 0.378091160000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.621908840000000, 0.378091160000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.121908840000000, 0.878091160000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.621908840000000, 0.878091160000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.121908840000000, 0.378091160000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.621908840000000, 0.378091160000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.121908840000000, 0.878091160000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.621908840000000, 0.878091160000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.340683435000000, 0.340683435000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.840683435000000, 0.340683435000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.340683435000000, 0.840683435000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.840683435000000, 0.840683435000000, 0.317868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.340683435000000, 0.340683435000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.840683435000000, 0.340683435000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.340683435000000, 0.840683435000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.840683435000000, 0.840683435000000, 0.817868720000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.340683435000000, 0.159316565000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.840683435000000, 0.159316565000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.340683435000000, 0.659316565000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.840683435000000, 0.659316565000000, 0.067868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.340683435000000, 0.159316565000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.840683435000000, 0.159316565000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.340683435000000, 0.659316565000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.840683435000000, 0.659316565000000, 0.567868720000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.159316565000000, 0.340683435000000, 0.432131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.659316565000000, 0.340683435000000, 0.432131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.159316565000000, 0.840683435000000, 0.432131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.659316565000000, 0.840683435000000, 0.432131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.159316565000000, 0.340683435000000, 0.932131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.659316565000000, 0.340683435000000, 0.932131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.159316565000000, 0.840683435000000, 0.932131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.659316565000000, 0.840683435000000, 0.932131280000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.121908840000000, 0.121908840000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.621908840000000, 0.121908840000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.121908840000000, 0.621908840000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.621908840000000, 0.621908840000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.121908840000000, 0.121908840000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.621908840000000, 0.121908840000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.121908840000000, 0.621908840000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.621908840000000, 0.621908840000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.279033620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.279033620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229406580000000 ]- # 2 (K) - [ 1.279033620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.279033620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229406580000000 ]- # 3 (Sb) - [ 3.758161760000000, -0.020994450000000, 0.000000000000000 ] - [ -0.020994450000000, 3.758161760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.920806700000000 ]- # 4 (Sb) - [ 3.758161760000000, 0.020994450000000, 0.000000000000000 ] - 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