# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba60f8f3-f9cd-485c-85b2-cce81e158f0b/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 CaLu2O4 / Pnma (62) / materials id 504539](https://mdr.nims.go.jp/datasets/4090e5a3-cc37-45a7-8e27-cefafbb63306) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.569192930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.256275070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.421249880000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.753579220000000, 0.750000000000000, 0.149296200000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.246420780000000, 0.250000000000000, 0.850703800000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.253579220000000, 0.750000000000000, 0.350703800000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.746420780000000, 0.250000000000000, 0.649296200000000 ] mass: 40.078000 - symbol: Lu # 5 coordinates: [ 0.423813550000000, 0.750000000000000, 0.610738790000000 ] mass: 174.966800 - symbol: Lu # 6 coordinates: [ 0.576186450000000, 0.250000000000000, 0.389261210000000 ] mass: 174.966800 - symbol: Lu # 7 coordinates: [ 0.923813550000000, 0.750000000000000, 0.889261210000000 ] mass: 174.966800 - symbol: Lu # 8 coordinates: [ 0.076186450000000, 0.250000000000000, 0.110738790000000 ] mass: 174.966800 - symbol: Lu # 9 coordinates: [ 0.420762660000000, 0.750000000000000, 0.112269160000000 ] mass: 174.966800 - symbol: Lu # 10 coordinates: [ 0.579237340000000, 0.250000000000000, 0.887730840000000 ] mass: 174.966800 - symbol: Lu # 11 coordinates: [ 0.920762660000000, 0.750000000000000, 0.387730840000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.079237340000000, 0.250000000000000, 0.612269160000000 ] mass: 174.966800 - symbol: O # 13 coordinates: [ 0.213600720000000, 0.750000000000000, 0.681213360000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.786399280000000, 0.250000000000000, 0.318786640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.713600720000000, 0.750000000000000, 0.818786640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.286399280000000, 0.250000000000000, 0.181213360000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.131414090000000, 0.750000000000000, 0.979823250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.868585910000000, 0.250000000000000, 0.020176750000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.631414090000000, 0.750000000000000, 0.520176750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.368585910000000, 0.250000000000000, 0.479823250000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.508541160000000, 0.750000000000000, 0.285603930000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.491458840000000, 0.250000000000000, 0.714396070000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.008541160000000, 0.750000000000000, 0.214396070000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.991458840000000, 0.250000000000000, 0.785603930000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.423286400000000, 0.750000000000000, 0.919839340000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.576713600000000, 0.250000000000000, 0.080160660000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.923286400000000, 0.750000000000000, 0.580160660000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.076713600000000, 0.250000000000000, 0.419839340000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104502020945250, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.307099363076842, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087556091540482 ] # c*unit_cell: lattice: - [ 9.569192930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.256275070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.421249880000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.753579220000000, 0.750000000000000, 0.149296200000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.246420780000000, 0.250000000000000, 0.850703800000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.253579220000000, 0.750000000000000, 0.350703800000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.746420780000000, 0.250000000000000, 0.649296200000000 ] mass: 40.078000 reduced_to: 4 - symbol: Lu # 5 coordinates: [ 0.423813550000000, 0.750000000000000, 0.610738790000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.576186450000000, 0.250000000000000, 0.389261210000000 ] mass: 174.966800 reduced_to: 6 - symbol: Lu # 7 coordinates: [ 0.923813550000000, 0.750000000000000, 0.889261210000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 8 coordinates: [ 0.076186450000000, 0.250000000000000, 0.110738790000000 ] mass: 174.966800 reduced_to: 8 - symbol: Lu # 9 coordinates: [ 0.420762660000000, 0.750000000000000, 0.112269160000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.579237340000000, 0.250000000000000, 0.887730840000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.920762660000000, 0.750000000000000, 0.387730840000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 12 coordinates: [ 0.079237340000000, 0.250000000000000, 0.612269160000000 ] mass: 174.966800 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.213600720000000, 0.750000000000000, 0.681213360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.786399280000000, 0.250000000000000, 0.318786640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.713600720000000, 0.750000000000000, 0.818786640000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.286399280000000, 0.250000000000000, 0.181213360000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.131414090000000, 0.750000000000000, 0.979823250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.868585910000000, 0.250000000000000, 0.020176750000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.631414090000000, 0.750000000000000, 0.520176750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.368585910000000, 0.250000000000000, 0.479823250000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.508541160000000, 0.750000000000000, 0.285603930000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.491458840000000, 0.250000000000000, 0.714396070000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.008541160000000, 0.750000000000000, 0.214396070000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.991458840000000, 0.250000000000000, 0.785603930000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.423286400000000, 0.750000000000000, 0.919839340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.576713600000000, 0.250000000000000, 0.080160660000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.923286400000000, 0.750000000000000, 0.580160660000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.076713600000000, 0.250000000000000, 0.419839340000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.569192930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.768825209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.421249880000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.753579220000000, 0.250000000000000, 0.149296200000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.753579220000000, 0.583333333333333, 0.149296200000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.753579220000000, 0.916666666666667, 0.149296200000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.246420780000000, 0.083333333333333, 0.850703800000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.246420780000000, 0.416666666666667, 0.850703800000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 6 coordinates: [ 0.246420780000000, 0.750000000000000, 0.850703800000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.253579220000000, 0.250000000000000, 0.350703800000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.253579220000000, 0.583333333333333, 0.350703800000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.253579220000000, 0.916666666666667, 0.350703800000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.746420780000000, 0.083333333333333, 0.649296200000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.746420780000000, 0.416666666666667, 0.649296200000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.746420780000000, 0.750000000000000, 0.649296200000000 ] mass: 40.078000 reduced_to: 10 - symbol: Lu # 13 coordinates: [ 0.423813550000000, 0.250000000000000, 0.610738790000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 14 coordinates: [ 0.423813550000000, 0.583333333333333, 0.610738790000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 15 coordinates: [ 0.423813550000000, 0.916666666666667, 0.610738790000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 16 coordinates: [ 0.576186450000000, 0.083333333333333, 0.389261210000000 ] mass: 174.966800 reduced_to: 16 - symbol: Lu # 17 coordinates: [ 0.576186450000000, 0.416666666666667, 0.389261210000000 ] mass: 174.966800 reduced_to: 16 - symbol: Lu # 18 coordinates: [ 0.576186450000000, 0.750000000000000, 0.389261210000000 ] mass: 174.966800 reduced_to: 16 - symbol: Lu # 19 coordinates: [ 0.923813550000000, 0.250000000000000, 0.889261210000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 20 coordinates: [ 0.923813550000000, 0.583333333333333, 0.889261210000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 21 coordinates: [ 0.923813550000000, 0.916666666666667, 0.889261210000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 22 coordinates: [ 0.076186450000000, 0.083333333333333, 0.110738790000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 23 coordinates: [ 0.076186450000000, 0.416666666666667, 0.110738790000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 24 coordinates: [ 0.076186450000000, 0.750000000000000, 0.110738790000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 25 coordinates: [ 0.420762660000000, 0.250000000000000, 0.112269160000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 26 coordinates: [ 0.420762660000000, 0.583333333333333, 0.112269160000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 27 coordinates: [ 0.420762660000000, 0.916666666666667, 0.112269160000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 28 coordinates: [ 0.579237340000000, 0.083333333333333, 0.887730840000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 29 coordinates: [ 0.579237340000000, 0.416666666666667, 0.887730840000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 30 coordinates: [ 0.579237340000000, 0.750000000000000, 0.887730840000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 31 coordinates: [ 0.920762660000000, 0.250000000000000, 0.387730840000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 32 coordinates: [ 0.920762660000000, 0.583333333333333, 0.387730840000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 33 coordinates: [ 0.920762660000000, 0.916666666666667, 0.387730840000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 34 coordinates: [ 0.079237340000000, 0.083333333333333, 0.612269160000000 ] mass: 174.966800 reduced_to: 34 - symbol: Lu # 35 coordinates: [ 0.079237340000000, 0.416666666666667, 0.612269160000000 ] mass: 174.966800 reduced_to: 34 - symbol: Lu # 36 coordinates: [ 0.079237340000000, 0.750000000000000, 0.612269160000000 ] mass: 174.966800 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.213600720000000, 0.250000000000000, 0.681213360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.213600720000000, 0.583333333333333, 0.681213360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.213600720000000, 0.916666666666667, 0.681213360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.786399280000000, 0.083333333333333, 0.318786640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.786399280000000, 0.416666666666667, 0.318786640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.786399280000000, 0.750000000000000, 0.318786640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.713600720000000, 0.250000000000000, 0.818786640000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.713600720000000, 0.583333333333333, 0.818786640000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.713600720000000, 0.916666666666667, 0.818786640000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.286399280000000, 0.083333333333333, 0.181213360000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.286399280000000, 0.416666666666667, 0.181213360000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.286399280000000, 0.750000000000000, 0.181213360000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.131414090000000, 0.250000000000000, 0.979823250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.131414090000000, 0.583333333333333, 0.979823250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.131414090000000, 0.916666666666667, 0.979823250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.868585910000000, 0.083333333333333, 0.020176750000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.868585910000000, 0.416666666666667, 0.020176750000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.868585910000000, 0.750000000000000, 0.020176750000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.631414090000000, 0.250000000000000, 0.520176750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.631414090000000, 0.583333333333333, 0.520176750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.631414090000000, 0.916666666666667, 0.520176750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.368585910000000, 0.083333333333333, 0.479823250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.368585910000000, 0.416666666666667, 0.479823250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.368585910000000, 0.750000000000000, 0.479823250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.508541160000000, 0.250000000000000, 0.285603930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.508541160000000, 0.583333333333333, 0.285603930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.508541160000000, 0.916666666666667, 0.285603930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.491458840000000, 0.083333333333333, 0.714396070000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.491458840000000, 0.416666666666667, 0.714396070000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.491458840000000, 0.750000000000000, 0.714396070000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.008541160000000, 0.250000000000000, 0.214396070000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.008541160000000, 0.583333333333333, 0.214396070000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.008541160000000, 0.916666666666667, 0.214396070000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.991458840000000, 0.083333333333333, 0.785603930000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.991458840000000, 0.416666666666667, 0.785603930000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.991458840000000, 0.750000000000000, 0.785603930000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.423286400000000, 0.250000000000000, 0.919839340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.423286400000000, 0.583333333333333, 0.919839340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.423286400000000, 0.916666666666667, 0.919839340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.576713600000000, 0.083333333333333, 0.080160660000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.576713600000000, 0.416666666666667, 0.080160660000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.576713600000000, 0.750000000000000, 0.080160660000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.923286400000000, 0.250000000000000, 0.580160660000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.923286400000000, 0.583333333333333, 0.580160660000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.923286400000000, 0.916666666666667, 0.580160660000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.076713600000000, 0.083333333333333, 0.419839340000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.076713600000000, 0.416666666666667, 0.419839340000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.076713600000000, 0.750000000000000, 0.419839340000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Ca) - [ 2.580620420000000, 0.000000000000000, -0.041589190000000 ] - [ 0.000000000000000, 2.366435840000000, 0.000000000000000 ] - [ -0.038231420000000, 0.000000000000000, 2.426216050000000 ]- # 2 (Ca) - [ 2.580620420000000, 0.000000000000000, -0.041589190000000 ] - [ 0.000000000000000, 2.366435840000000, 0.000000000000000 ] - [ -0.038231420000000, 0.000000000000000, 2.426216050000000 ]- # 3 (Ca) - [ 2.580620420000000, 0.000000000000000, 0.041589190000000 ] - [ 0.000000000000000, 2.366435840000000, 0.000000000000000 ] - [ 0.038231420000000, 0.000000000000000, 2.426216050000000 ]- # 4 (Ca) - [ 2.580620420000000, 0.000000000000000, 0.041589190000000 ] - [ 0.000000000000000, 2.366435840000000, 0.000000000000000 ] - [ 0.038231420000000, 0.000000000000000, 2.426216050000000 ]- # 5 (Lu) - [ 3.412890600000000, 0.000000000000000, -0.179135160000000 ] - [ 0.000000000000000, 4.079433200000000, 0.000000000000000 ] - [ -0.077807230000000, 0.000000000000000, 3.454629560000000 ]- # 6 (Lu) - [ 3.412890600000000, 0.000000000000000, -0.179135160000000 ] - [ 0.000000000000000, 4.079433200000000, 0.000000000000000 ] - [ -0.077807230000000, 0.000000000000000, 3.454629560000000 ]- # 7 (Lu) - [ 3.412890600000000, 0.000000000000000, 0.179135160000000 ] - [ 0.000000000000000, 4.079433200000000, 0.000000000000000 ] - [ 0.077807230000000, 0.000000000000000, 3.454629560000000 ]- # 8 (Lu) - [ 3.412890600000000, 0.000000000000000, 0.179135160000000 ] - [ 0.000000000000000, 4.079433200000000, 0.000000000000000 ] - [ 0.077807230000000, 0.000000000000000, 3.454629560000000 ]- # 9 (Lu) - [ 3.387542030000000, 0.000000000000000, -0.165619510000000 ] - [ 0.000000000000000, 3.872766730000000, 0.000000000000000 ] - [ -0.058969070000000, 0.000000000000000, 3.919293200000000 ]- # 10 (Lu) - [ 3.387542030000000, 0.000000000000000, -0.165619510000000 ] - [ 0.000000000000000, 3.872766730000000, 0.000000000000000 ] - [ -0.058969070000000, 0.000000000000000, 3.919293200000000 ]- # 11 (Lu) - [ 3.387542030000000, 0.000000000000000, 0.165619510000000 ] - [ 0.000000000000000, 3.872766730000000, 0.000000000000000 ] - 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