# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c6a44e0-701f-4aa9-a096-ddcac0383248/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 KSmTe2 / R-3m (166) / materials id 9036](https://mdr.nims.go.jp/datasets/769b0c4c-4e28-45d0-97ae-0d3ee51239a0) ## 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: - [ 2.249596180000002, 1.298804956666665, 8.128468323333324 ] # a - [ -2.249596179999998, 1.298804956666665, 8.128468323333324 ] # b - [ 0.000000000000002, -2.597609913333334, 8.128468323333324 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Te # 2 coordinates: [ 0.237736150000000, 0.237736150000001, 0.237736150000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.762263850000000, 0.762263840000000, 0.762263850000000 ] mass: 127.600000 - symbol: Sm # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.222262112838403, 0.128323091016230, 0.041008135859554 ] # a* - [ -0.222262112838403, 0.128323091016229, 0.041008135859554 ] # b* - [ 0.000000000000000, -0.256646182032459, 0.041008135859554 ] # c*unit_cell: lattice: - [ 4.499192360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.249596180000000, 3.896414870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.385404970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237736150000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095597180000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571069480000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428930520000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904402820000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762263850000000 ] mass: 127.600000 reduced_to: 5 - symbol: Sm # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 10supercell: lattice: - [ 13.497577080000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.748788540000001, 11.689244609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.385404970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: Te # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.428930520000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.428930520000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.428930520000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.428930520000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.428930520000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.428930520000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.904402820000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.762263850000000 ] mass: 127.600000 reduced_to: 37 - symbol: Sm # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82born_effective_charge:- # 1 (K) - [ 1.132147390000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.132147390000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.884086320000000 ]- # 2 (Te) - [ -3.205513850000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.205513850000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.786653200000000 ]- # 3 (Te) - [ -3.205513850000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.205513850000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.786653200000000 ]- # 4 (Sm) - [ 5.278880300000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.278880300000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.689220080000000 ]dielectric_constant: - [ 9.309260289999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.309260289999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.297978390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0158800600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015457500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015435400000000, 0.0000000000000000, 0.0000000000000000 ] - 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