# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb02004e-dc38-4e65-a45e-e8da2cff2144/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 Bi4Te7Pb / P-3m1 (164) / materials id 23005](https://mdr.nims.go.jp/datasets/ab682a0e-86b3-4cf3-85b6-42cb1f465ece) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.409201760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.204600880000000, 3.818480730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.852758739999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.344444980000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.655555020000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236381140000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763618860000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918892940000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081107060000000 ] mass: 127.600000 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Bi # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416455130000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835034050000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164965950000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583544870000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.226798421671681, 0.130942129960677, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.261884259921354, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.041923871821294 ] # c*unit_cell: lattice: - [ 4.409201760000000, -0.000000000000000, 0.000000000000000 ] # a - [ -2.204600880000000, 3.818480730000000, -0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 23.852758739999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.344444980000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.655555020000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236381140000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763618860000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918892940000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081107060000000 ] mass: 127.600000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416455130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835034050000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164965950000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583544870000000 ] mass: 208.980400 reduced_to: 12supercell: lattice: - [ 13.227605280000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.613802640000000, 11.455442189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.852758739999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.344444980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.655555020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.236381140000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.763618860000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.918892940000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.081107060000000 ] mass: 127.600000 reduced_to: 55 - symbol: Pb # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Pb # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 64 - symbol: Bi # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.416455130000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.835034050000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.164965950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.583544870000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.583544870000000 ] mass: 208.980400 reduced_to: 100born_effective_charge:- # 1 (Te) - [ -6.419909810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.419909810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.329967920000000 ]- # 2 (Te) - [ -4.337448420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.337448420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.095248030000000 ]- # 3 (Te) - [ -4.337448420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.337448420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.095248030000000 ]- # 4 (Te) - [ -4.322884270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.322884270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.200253040000000 ]- # 5 (Te) - [ -4.322884270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.322884270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.200253040000000 ]- # 6 (Te) - [ -6.175858210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.175858210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.776929370000000 ]- # 7 (Te) - [ -6.175858210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.175858210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.776929370000000 ]- # 8 (Pb) - [ 5.802769910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.802769910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.750689640000000 ]- # 9 (Bi) - [ 7.608959370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.608959370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.809410920000000 ]- # 10 (Bi) - [ 7.535801470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.535801470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.052658660000000 ]- # 11 (Bi) - [ 7.535801470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.535801470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.052658660000000 ]- # 12 (Bi) - [ 7.608959370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.608959370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.809410920000000 ]dielectric_constant: - [ 39.225725590000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 39.225725599999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 37.109818030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0359212500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013751200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013449200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002079000000000, -0.0006696500000000, -0.0003687700000000 ] - [ 0.0002034000000000, 0.0006629400000000, 0.0003650300000000 ] - [ 0.0001781400000000, 0.0000007800000000, 0.0000006800000000 ] - [ 0.0002034000000000, -0.0006629400000000, -0.0003650300000000 ] - [ 0.0001781400000000, -0.0000007800000000, -0.0000006800000000 ] - [ 0.0002079000000000, 0.0006696500000000, 0.0003687700000000 ] - [ -0.0008769900000000, 0.0000031200000000, -0.0117022100000000 ] - [ 0.0043350600000000, 0.0021735300000000, -0.0133737500000000 ] - [ 0.0042929300000000, -0.0021429600000000, -0.0100521600000000 ] - [ 0.0001856500000000, 0.0000238600000000, -0.0117599100000000 ] - [ 0.0001951500000000, -0.0000303400000000, -0.0116469400000000 ] - [ 0.0005758800000000, 0.0000059200000000, -0.0116970300000000 ] - [ 0.0001071600000000, -0.0005703200000000, -0.0122429300000000 ] - 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