# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9c4ba25-2394-4ef5-a692-31bf4efd094e/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 RbNdTe2 / R-3m (166) / materials id 5808](https://mdr.nims.go.jp/datasets/db345711-ab10-4768-8c63-f61271e53578) ## 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: - [ 2.287591183333336, 1.320741379999999, 8.435457026666658 ] # a - [ -2.287591176666664, 1.320741379999999, 8.435457026666658 ] # b - [ -0.000000006666665, -2.641482760000001, 8.435457026666658 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 85.467800 - symbol: Te # 2 coordinates: [ 0.735436400000000, 0.735436390000000, 0.735436400000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.264563600000000, 0.264563600000001, 0.264563600000000 ] mass: 127.600000 - symbol: Nd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.218570522727754, 0.126191749923137, 0.039515740792654 ] # a* - [ -0.218570522727754, 0.126191751026408, 0.039515740792654 ] # b* - [ -0.000000000000000, -0.252383500949545, 0.039515740792654 ] # c*unit_cell: lattice: - [ 4.575182360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.287591170000000, 3.962224140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.306371080000002 ] # c points: - symbol: Rb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068769730000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264563600000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402103060000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597896940000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735436400000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.931230270000000 ] mass: 127.600000 reduced_to: 5 - symbol: Nd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 10supercell: lattice: - [ 13.725547080000002, 0.000000000000000, 0.000000000000000 ] # a - [ -6.862773509999999, 11.886672420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.306371080000002 ] # c points: - symbol: Rb # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 85.467800 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.068769730000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.264563600000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.402103060000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.597896940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.735436400000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.931230270000000 ] mass: 127.600000 reduced_to: 37 - symbol: Nd # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 82born_effective_charge:- # 1 (Rb) - [ 1.131359280000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.131359280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.968233400000000 ]- # 2 (Te) - [ -3.203910230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.203910230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.842861860000000 ]- # 3 (Te) - [ -3.203910230000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.203910230000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.842861860000000 ]- # 4 (Nd) - [ 5.276461180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.276461180000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.717490320000000 ]dielectric_constant: - [ 8.922904730000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.922904740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.294283580000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0155585300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017015300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016806300000000, 0.0000000000000000, 0.0000000000000000 ] - 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