# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d6b8e31-2d9c-436f-8ec1-790ca0b85ce5/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 KErTe2 / R-3m (166) / materials id 9263](https://mdr.nims.go.jp/datasets/ff7de3b8-0037-4777-bebf-f3016dfa82ee) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.197903810000002, 1.268960356666665, 8.121233999999992 ] # a - [ -2.197903809999998, 1.268960356666665, 8.121233999999992 ] # b - [ 0.000000000000002, -2.537920713333335, 8.121233999999992 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 39.098300 - symbol: Te # 2 coordinates: [ 0.264203860000000, 0.264203850000002, 0.264203860000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.735796140000000, 0.735796150000001, 0.735796140000000 ] mass: 127.600000 - symbol: Er # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.227489482353643, 0.131341113842571, 0.041044665543849 ] # a* - [ -0.227489482353643, 0.131341113842571, 0.041044665543849 ] # b* - [ -0.000000000000000, -0.262682227685143, 0.041044665543849 ] # c*unit_cell: lattice: - [ 4.395807620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.197903810000000, 3.806881070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.363702000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597537190000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402462810000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.930870530000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735796140000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264203860000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.069129470000000 ] mass: 127.600000 reduced_to: 5 - symbol: Er # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 10supercell: lattice: - [ 13.187422860000002, 0.000000000000000, 0.000000000000000 ] # a - [ -6.593711430000001, 11.420643210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.363702000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.597537190000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.597537190000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.597537190000000 ] mass: 127.600000 reduced_to: 28 - 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symbol: Te # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.402462810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.402462810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.402462810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.402462810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.402462810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.402462810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.930870530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.735796140000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.264203860000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.069129470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Er # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82born_effective_charge:- # 1 (K) - [ 1.134131480000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.134131480000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.898407100000000 ]- # 2 (Te) - [ -3.092346540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.092346540000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.745314200000000 ]- # 3 (Te) - [ -3.092346540000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.092346540000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.745314200000000 ]- # 4 (Er) - [ 5.050561600000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.050561600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.592221310000000 ]dielectric_constant: - [ 9.108046580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.108046580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.294954200000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0163728000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018022500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017716800000000, 0.0000000000000000, 0.0000000000000000 ] - 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