# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/540e6d47-9b50-48f5-b98c-b54d4ed73844/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 KMgSb / P4/nmm (129) / materials id 7089](https://mdr.nims.go.jp/datasets/618ccaec-ce1b-4988-b21e-1fb357cff8b9) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.802115870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.802115870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.189961930000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648959830000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351040170000000 ] mass: 39.098300 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.201815810000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.798184190000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.208241539161361, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.208241539161361, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122100689667064 ] # c*unit_cell: lattice: - [ 4.802115870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.802115870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.189961930000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648959830000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351040170000000 ] mass: 39.098300 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.201815810000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.798184190000000 ] mass: 121.760000 reduced_to: 6supercell: lattice: - [ 14.406347609999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.406347609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.379923860000002 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: K # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.324479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.824479915000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.175520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.675520085000000 ] mass: 39.098300 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.100907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.600907905000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.399092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.899092095000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.899092095000000 ] mass: 121.760000 reduced_to: 91born_effective_charge:- # 1 (Mg) - [ 2.143119450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.143119450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453430730000000 ]- # 2 (Mg) - [ 2.143119450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.143119450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.453430730000000 ]- # 3 (K) - [ 1.254998170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.254998170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.418026220000000 ]- # 4 (K) - [ 1.254998170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.254998170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.418026220000000 ]- # 5 (Sb) - [ -3.398117620000000, 0.000000000000000, 0.000000000000000 ] - 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