# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f3b28df-34cd-47da-96b9-ceb14de48535/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 CuBi(PSe3)2 / P-31c (163) / materials id 569715](https://mdr.nims.go.jp/datasets/ea34a83b-a59d-4cc5-9859-9d3fff856d42) ## 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-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.497514840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.248757420000000, 5.627012920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.236707030000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Bi # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 208.980400 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835596250000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664403750000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164403750000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335596250000000 ] mass: 30.973762 - symbol: Se # 9 coordinates: [ 0.709238040000000, 0.680667640000000, 0.120228100000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.680667640000000, 0.709238040000000, 0.620228100000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.709238040000000, 0.028570400000000, 0.379771900000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.680667640000000, 0.971429600000000, 0.879771900000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.319332360000000, 0.290761960000000, 0.379771900000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.290761960000000, 0.319332360000000, 0.879771900000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.028570400000000, 0.709238040000000, 0.879771900000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.319332360000000, 0.028570400000000, 0.120228100000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.290761960000000, 0.971429600000000, 0.620228100000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.971429600000000, 0.290761960000000, 0.120228100000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.028570400000000, 0.319332360000000, 0.620228100000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.971429600000000, 0.680667640000000, 0.379771900000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.153904996698707, 0.088857091161610, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177714182323221, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075547490605751 ] # c*unit_cell: lattice: - [ 6.497514840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.248757420000000, 5.627012920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.236707030000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835596250000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664403750000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164403750000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335596250000000 ] mass: 30.973762 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.709238040000000, 0.680667640000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.680667640000000, 0.709238040000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.709238040000000, 0.028570400000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.680667640000000, 0.971429600000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.319332360000000, 0.290761960000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.290761960000000, 0.319332360000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.028570400000000, 0.709238040000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.319332360000000, 0.028570400000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.290761960000000, 0.971429600000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.971429600000000, 0.290761960000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.028570400000000, 0.319332360000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.971429600000000, 0.680667640000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 12.995029680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.497514840000000, 11.254025840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.236707030000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.835596250000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.835596250000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.835596250000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.835596250000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.664403750000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.664403750000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.664403750000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.664403750000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.164403750000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.164403750000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.164403750000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.164403750000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.335596250000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.335596250000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.335596250000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.335596250000000 ] mass: 30.973762 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.354619020000000, 0.340333820000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.854619020000000, 0.340333820000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.354619020000000, 0.840333820000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.854619020000000, 0.840333820000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.340333820000000, 0.354619020000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.840333820000000, 0.354619020000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.340333820000000, 0.854619020000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.840333820000000, 0.854619020000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.354619020000000, 0.014285200000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.854619020000000, 0.014285200000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.354619020000000, 0.514285200000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.854619020000000, 0.514285200000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.340333820000000, 0.485714800000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.840333820000000, 0.485714800000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.340333820000000, 0.985714800000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.840333820000000, 0.985714800000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.159666180000000, 0.145380980000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.659666180000000, 0.145380980000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.159666180000000, 0.645380980000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.659666180000000, 0.645380980000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.145380980000000, 0.159666180000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.645380980000000, 0.159666180000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.145380980000000, 0.659666180000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.645380980000000, 0.659666180000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.014285200000000, 0.354619020000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.514285200000000, 0.354619020000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.014285200000000, 0.854619020000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.514285200000000, 0.854619020000000, 0.879771900000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.159666180000000, 0.014285200000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.659666180000000, 0.014285200000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.159666180000000, 0.514285200000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.659666180000000, 0.514285200000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.145380980000000, 0.485714800000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.645380980000000, 0.485714800000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.145380980000000, 0.985714800000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.645380980000000, 0.985714800000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.485714800000000, 0.145380980000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.985714800000000, 0.145380980000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.485714800000000, 0.645380980000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.985714800000000, 0.645380980000000, 0.120228100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.014285200000000, 0.159666180000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.514285200000000, 0.159666180000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.014285200000000, 0.659666180000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.514285200000000, 0.659666180000000, 0.620228100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.485714800000000, 0.340333820000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.985714800000000, 0.340333820000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.485714800000000, 0.840333820000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.985714800000000, 0.840333820000000, 0.379771900000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Cu) - [ 2.837376110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.837376110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.799623060000000 ]- # 2 (Cu) - [ 2.837376110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.837376110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.799623060000000 ]- # 3 (Bi) - [ 6.344033870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.344033870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.267121430000000 ]- # 4 (Bi) - [ 6.344033870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.344033870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.267121430000000 ]- # 5 (P) - [ 2.421801810000000, -0.471178500000000, 0.000000000000000 ] - [ 0.471178500000000, 2.421801810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.106124490000000 ]- # 6 (P) - [ 2.421801809485594, 0.471178500890977, 0.000000000000000 ] - [ -0.471178499109023, 2.421801810514406, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.106124490000000 ]- # 7 (P) - [ 2.421801810000000, -0.471178500000000, 0.000000000000000 ] - [ 0.471178500000000, 2.421801810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.106124490000000 ]- # 8 (P) - [ 2.421801809485594, 0.471178500890977, 0.000000000000000 ] - [ -0.471178499109023, 2.421801810514406, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.106124490000000 ]- # 9 (Se) - [ -3.195442750000000, 0.383929860000000, 1.172854810000000 ] - [ 0.596878220000000, -1.479561790000000, 0.721764680000000 ] - [ 0.519820230000000, 0.274911550000000, -0.475749250000000 ]- # 10 (Se) - [ -2.333234386874762, 1.094674452680336, 0.038639144222328 ] - [ 0.881726088952371, -2.341770153125237, 1.376604399130315 ] - [ -0.021829729206377, 0.587633300148580, -0.475749250000000 ]- # 11 (Se) - [ -1.483829673125237, -0.391322050422996, -1.211493954222328 ] - [ -0.604270410404358, -3.191174866874763, -0.654839719130315 ] - [ -0.497990500793623, -0.312721750148580, -0.475749250000000 ]- # 12 (Se) - [ -1.483829673125237, 0.391322050422996, -1.211493954222328 ] - [ 0.604270410404358, -3.191174866874763, 0.654839719130315 ] - [ -0.497990500793623, 0.312721750148580, -0.475749250000000 ]- # 13 (Se) - [ -2.333234386874762, 1.094674452680336, 0.038639144222328 ] - [ 0.881726088952371, -2.341770153125237, 1.376604399130315 ] - [ -0.021829729206377, 0.587633300148580, -0.475749250000000 ]- # 14 (Se) - [ -3.195442750000000, 0.383929860000000, 1.172854810000000 ] - [ 0.596878220000000, -1.479561790000000, 0.721764680000000 ] - [ 0.519820230000000, 0.274911550000000, -0.475749250000000 ]- # 15 (Se) - [ -2.333234386874762, -1.094674452680336, 0.038639144222328 ] - [ -0.881726088952371, -2.341770153125237, -1.376604399130315 ] - [ -0.021829729206377, -0.587633300148580, -0.475749250000000 ]- # 16 (Se) - [ -1.483829673125237, 0.391322050422996, -1.211493954222328 ] - [ 0.604270410404358, -3.191174866874763, 0.654839719130315 ] - [ -0.497990500793623, 0.312721750148580, -0.475749250000000 ]- # 17 (Se) - [ -1.483829673125237, -0.391322050422996, -1.211493954222328 ] - [ -0.604270410404358, -3.191174866874763, -0.654839719130315 ] - [ -0.497990500793623, -0.312721750148580, -0.475749250000000 ]- # 18 (Se) - [ -2.333234386874762, -1.094674452680336, 0.038639144222328 ] - [ -0.881726088952371, -2.341770153125237, -1.376604399130315 ] - [ -0.021829729206377, -0.587633300148580, -0.475749250000000 ]- # 19 (Se) - [ -3.195442750000000, -0.383929860000000, 1.172854810000000 ] - [ -0.596878220000000, -1.479561790000000, -0.721764680000000 ] - [ 0.519820230000000, -0.274911550000000, -0.475749250000000 ]- # 20 (Se) - [ -3.195442750000000, -0.383929860000000, 1.172854810000000 ] - [ -0.596878220000000, -1.479561790000000, -0.721764680000000 ] - [ 0.519820230000000, -0.274911550000000, -0.475749250000000 ]dielectric_constant: - [ 21.169071580000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21.169071590000001, 0.000000000000000 ] - 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