# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5680d0ac-38f7-4fc5-a5a6-219f12bf5921/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 KNdTe2 / R-3m (166) / materials id 11740](https://mdr.nims.go.jp/datasets/b21087c3-4f2d-4ccd-af2b-96b7d2722bbf) ## 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: - [ 2.275309503333335, 1.313650549999999, 8.134372373333326 ] # a - [ -2.275309496666664, 1.313650549999999, 8.134372373333326 ] # b - [ -0.000000006666664, -2.627301100000001, 8.134372373333326 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 39.098300 - symbol: Te # 2 coordinates: [ 0.738501190000000, 0.738501200000001, 0.738501190000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.261498810000000, 0.261498800000002, 0.261498810000000 ] mass: 127.600000 - symbol: Nd # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.219750324076790, 0.126872908426191, 0.040978371536824 ] # a* - [ -0.219750324076790, 0.126872909541406, 0.040978371536825 ] # b* - [ 0.000000000000000, -0.253745817967597, 0.040978371536824 ] # c*unit_cell: lattice: - [ 4.550619000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.275309490000000, 3.940951650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.403117120000001 ] # 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: [ 0.333333330000000, 0.666666670000000, 0.405167860000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.594832140000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738501190000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928165470000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071834530000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261498810000000 ] mass: 127.600000 reduced_to: 5 - symbol: Nd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 10supercell: lattice: - [ 13.651857000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.825928470000001, 11.822854950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.403117120000001 ] # 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 - 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symbol: Te # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.928165470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.928165470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.928165470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.928165470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.928165470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.928165470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.071834530000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.261498810000000 ] mass: 127.600000 reduced_to: 37 - symbol: Nd # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82born_effective_charge:- # 1 (K) - [ 1.132441610000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.132441610000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.873125240000000 ]- # 2 (Te) - [ -3.219492880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.219492880000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.802732800000000 ]- # 3 (Te) - [ -3.219492880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.219492880000001, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.802732800000000 ]- # 4 (Nd) - [ 5.306544160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.306544160000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, 1.732340360000000 ]dielectric_constant: - [ 9.244323130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.244323130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.284401670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0154364600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014555200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014246600000000, 0.0000000000000000, 0.0000000000000000 ] - 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