# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f1fe7b0-67f8-4c99-867e-d4637301e58d/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 SrLu2O4 / Pnma (62) / materials id 772820](https://mdr.nims.go.jp/datasets/4a5885ef-8960-4aed-915d-b65d3310d6c4) ## 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: - [ 9.850968910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.299726000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.602669860000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.746592180000000, 0.250000000000000, 0.650835080000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.753407820000000, 0.750000000000000, 0.150835080000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.246592180000000, 0.250000000000000, 0.849164920000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.253407820000000, 0.750000000000000, 0.349164920000000 ] mass: 87.620000 - symbol: Lu # 5 coordinates: [ 0.574264890000000, 0.250000000000000, 0.888339070000000 ] mass: 174.966800 - symbol: Lu # 6 coordinates: [ 0.578067380000000, 0.250000000000000, 0.391079340000000 ] mass: 174.966800 - symbol: Lu # 7 coordinates: [ 0.921932620000000, 0.750000000000000, 0.891079340000000 ] mass: 174.966800 - symbol: Lu # 8 coordinates: [ 0.925735110000000, 0.750000000000000, 0.388339070000000 ] mass: 174.966800 - symbol: Lu # 9 coordinates: [ 0.074264890000000, 0.250000000000000, 0.611660930000000 ] mass: 174.966800 - symbol: Lu # 10 coordinates: [ 0.078067380000000, 0.250000000000000, 0.108920660000000 ] mass: 174.966800 - symbol: Lu # 11 coordinates: [ 0.421932620000000, 0.750000000000000, 0.608920660000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.425735110000000, 0.750000000000000, 0.111660930000000 ] mass: 174.966800 - symbol: O # 13 coordinates: [ 0.517559160000000, 0.750000000000000, 0.283284760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.574269030000000, 0.250000000000000, 0.076313950000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.621952020000000, 0.750000000000000, 0.519821380000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.710040270000000, 0.750000000000000, 0.831137850000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.789959730000000, 0.250000000000000, 0.331137850000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.878047980000000, 0.250000000000000, 0.019821380000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.925730970000000, 0.750000000000000, 0.576313950000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.982440840000000, 0.250000000000000, 0.783284760000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.017559160000000, 0.750000000000000, 0.216715240000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.074269030000000, 0.250000000000000, 0.423686050000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.121952020000000, 0.750000000000000, 0.980178620000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.210040270000000, 0.750000000000000, 0.668862150000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.289959730000000, 0.250000000000000, 0.168862150000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.378047980000000, 0.250000000000000, 0.480178620000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.425730970000000, 0.750000000000000, 0.923686050000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.482440840000000, 0.250000000000000, 0.716715240000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101512857175386, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.303055465817465, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086187059708342 ] # c*unit_cell: lattice: - [ 9.850968910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.299726000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.602669860000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.746592180000000, 0.250000000000000, 0.650835080000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.753407820000000, 0.750000000000000, 0.150835080000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.246592180000000, 0.250000000000000, 0.849164920000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.253407820000000, 0.750000000000000, 0.349164920000000 ] mass: 87.620000 reduced_to: 4 - symbol: Lu # 5 coordinates: [ 0.574264890000000, 0.250000000000000, 0.888339070000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.578067380000000, 0.250000000000000, 0.391079340000000 ] mass: 174.966800 reduced_to: 6 - symbol: Lu # 7 coordinates: [ 0.921932620000000, 0.750000000000000, 0.891079340000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 8 coordinates: [ 0.925735110000000, 0.750000000000000, 0.388339070000000 ] mass: 174.966800 reduced_to: 8 - symbol: Lu # 9 coordinates: [ 0.074264890000000, 0.250000000000000, 0.611660930000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.078067380000000, 0.250000000000000, 0.108920660000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.421932620000000, 0.750000000000000, 0.608920660000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 12 coordinates: [ 0.425735110000000, 0.750000000000000, 0.111660930000000 ] mass: 174.966800 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.517559160000000, 0.750000000000000, 0.283284760000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.574269030000000, 0.250000000000000, 0.076313950000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.621952020000000, 0.750000000000000, 0.519821380000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.710040270000000, 0.750000000000000, 0.831137850000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.789959730000000, 0.250000000000000, 0.331137850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.878047980000000, 0.250000000000000, 0.019821380000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.925730970000000, 0.750000000000000, 0.576313950000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.982440840000000, 0.250000000000000, 0.783284760000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.017559160000000, 0.750000000000000, 0.216715240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.074269030000000, 0.250000000000000, 0.423686050000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.121952020000000, 0.750000000000000, 0.980178620000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.210040270000000, 0.750000000000000, 0.668862150000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.289959730000000, 0.250000000000000, 0.168862150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.378047980000000, 0.250000000000000, 0.480178620000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.425730970000000, 0.750000000000000, 0.923686050000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.482440840000000, 0.250000000000000, 0.716715240000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.850968910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.899178000000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.602669860000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.746592180000000, 0.083333333333333, 0.650835080000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.746592180000000, 0.416666666666667, 0.650835080000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.746592180000000, 0.750000000000000, 0.650835080000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.753407820000000, 0.250000000000000, 0.150835080000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.753407820000000, 0.583333333333333, 0.150835080000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.753407820000000, 0.916666666666667, 0.150835080000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.246592180000000, 0.083333333333333, 0.849164920000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.246592180000000, 0.416666666666667, 0.849164920000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.246592180000000, 0.750000000000000, 0.849164920000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.253407820000000, 0.250000000000000, 0.349164920000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.253407820000000, 0.583333333333333, 0.349164920000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.253407820000000, 0.916666666666667, 0.349164920000000 ] mass: 87.620000 reduced_to: 10 - symbol: Lu # 13 coordinates: [ 0.574264890000000, 0.083333333333333, 0.888339070000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 14 coordinates: [ 0.574264890000000, 0.416666666666667, 0.888339070000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 15 coordinates: [ 0.574264890000000, 0.750000000000000, 0.888339070000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 16 coordinates: [ 0.578067380000000, 0.083333333333333, 0.391079340000000 ] mass: 174.966800 reduced_to: 16 - symbol: Lu # 17 coordinates: [ 0.578067380000000, 0.416666666666667, 0.391079340000000 ] mass: 174.966800 reduced_to: 16 - symbol: Lu # 18 coordinates: [ 0.578067380000000, 0.750000000000000, 0.391079340000000 ] mass: 174.966800 reduced_to: 16 - symbol: Lu # 19 coordinates: [ 0.921932620000000, 0.250000000000000, 0.891079340000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 20 coordinates: [ 0.921932620000000, 0.583333333333333, 0.891079340000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 21 coordinates: [ 0.921932620000000, 0.916666666666667, 0.891079340000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 22 coordinates: [ 0.925735110000000, 0.250000000000000, 0.388339070000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 23 coordinates: [ 0.925735110000000, 0.583333333333333, 0.388339070000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 24 coordinates: [ 0.925735110000000, 0.916666666666667, 0.388339070000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 25 coordinates: [ 0.074264890000000, 0.083333333333333, 0.611660930000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 26 coordinates: [ 0.074264890000000, 0.416666666666667, 0.611660930000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 27 coordinates: [ 0.074264890000000, 0.750000000000000, 0.611660930000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 28 coordinates: [ 0.078067380000000, 0.083333333333333, 0.108920660000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 29 coordinates: [ 0.078067380000000, 0.416666666666667, 0.108920660000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 30 coordinates: [ 0.078067380000000, 0.750000000000000, 0.108920660000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 31 coordinates: [ 0.421932620000000, 0.250000000000000, 0.608920660000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 32 coordinates: [ 0.421932620000000, 0.583333333333333, 0.608920660000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 33 coordinates: [ 0.421932620000000, 0.916666666666667, 0.608920660000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 34 coordinates: [ 0.425735110000000, 0.250000000000000, 0.111660930000000 ] mass: 174.966800 reduced_to: 34 - symbol: Lu # 35 coordinates: [ 0.425735110000000, 0.583333333333333, 0.111660930000000 ] mass: 174.966800 reduced_to: 34 - symbol: Lu # 36 coordinates: [ 0.425735110000000, 0.916666666666667, 0.111660930000000 ] mass: 174.966800 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.517559160000000, 0.250000000000000, 0.283284760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.517559160000000, 0.583333333333333, 0.283284760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.517559160000000, 0.916666666666667, 0.283284760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.574269030000000, 0.083333333333333, 0.076313950000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.574269030000000, 0.416666666666667, 0.076313950000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.574269030000000, 0.750000000000000, 0.076313950000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.621952020000000, 0.250000000000000, 0.519821380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.621952020000000, 0.583333333333333, 0.519821380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.621952020000000, 0.916666666666667, 0.519821380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.710040270000000, 0.250000000000000, 0.831137850000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.710040270000000, 0.583333333333333, 0.831137850000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.710040270000000, 0.916666666666667, 0.831137850000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.789959730000000, 0.083333333333333, 0.331137850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.789959730000000, 0.416666666666667, 0.331137850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.789959730000000, 0.750000000000000, 0.331137850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.878047980000000, 0.083333333333333, 0.019821380000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.878047980000000, 0.416666666666667, 0.019821380000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.878047980000000, 0.750000000000000, 0.019821380000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.925730970000000, 0.250000000000000, 0.576313950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.925730970000000, 0.583333333333333, 0.576313950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.925730970000000, 0.916666666666667, 0.576313950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.982440840000000, 0.083333333333333, 0.783284760000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.982440840000000, 0.416666666666667, 0.783284760000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.982440840000000, 0.750000000000000, 0.783284760000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.017559160000000, 0.250000000000000, 0.216715240000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.017559160000000, 0.583333333333333, 0.216715240000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.017559160000000, 0.916666666666667, 0.216715240000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.074269030000000, 0.083333333333333, 0.423686050000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.074269030000000, 0.416666666666667, 0.423686050000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.074269030000000, 0.750000000000000, 0.423686050000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.121952020000000, 0.250000000000000, 0.980178620000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.121952020000000, 0.583333333333333, 0.980178620000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.121952020000000, 0.916666666666667, 0.980178620000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.210040270000000, 0.250000000000000, 0.668862150000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.210040270000000, 0.583333333333333, 0.668862150000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.210040270000000, 0.916666666666667, 0.668862150000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.289959730000000, 0.083333333333333, 0.168862150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.289959730000000, 0.416666666666667, 0.168862150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.289959730000000, 0.750000000000000, 0.168862150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.378047980000000, 0.083333333333333, 0.480178620000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.378047980000000, 0.416666666666667, 0.480178620000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.378047980000000, 0.750000000000000, 0.480178620000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.425730970000000, 0.250000000000000, 0.923686050000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.425730970000000, 0.583333333333333, 0.923686050000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.425730970000000, 0.916666666666667, 0.923686050000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.482440840000000, 0.083333333333333, 0.716715240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.482440840000000, 0.416666666666667, 0.716715240000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.482440840000000, 0.750000000000000, 0.716715240000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.676539420000000, 0.000000000000000, 0.063785610000000 ] - [ 0.000000000000000, 2.398274070000000, 0.000000000000000 ] - [ 0.068268850000000, 0.000000000000000, 2.490406660000000 ]- # 2 (Sr) - [ 2.676539420000000, 0.000000000000000, -0.063785610000000 ] - [ 0.000000000000000, 2.398274070000000, 0.000000000000000 ] - [ -0.068268850000000, 0.000000000000000, 2.490406660000000 ]- # 3 (Sr) - [ 2.676539420000000, 0.000000000000000, -0.063785610000000 ] - [ 0.000000000000000, 2.398274070000000, 0.000000000000000 ] - [ -0.068268850000000, 0.000000000000000, 2.490406660000000 ]- # 4 (Sr) - [ 2.676539420000000, 0.000000000000000, 0.063785610000000 ] - [ 0.000000000000000, 2.398274070000000, 0.000000000000000 ] - [ 0.068268850000000, 0.000000000000000, 2.490406660000000 ]- # 5 (Lu) - [ 3.377366690000000, 0.000000000000000, -0.160606500000000 ] - [ 0.000000000000000, 3.906194010000000, 0.000000000000000 ] - [ -0.080494250000000, 0.000000000000000, 3.867484560000000 ]- # 6 (Lu) - [ 3.416656310000000, 0.000000000000000, -0.224807750000000 ] - [ 0.000000000000000, 4.061702360000000, 0.000000000000000 ] - [ -0.146889180000000, 0.000000000000000, 3.473902450000001 ]- # 7 (Lu) - [ 3.416656310000000, 0.000000000000000, 0.224807750000000 ] - [ 0.000000000000000, 4.061702360000000, 0.000000000000000 ] - [ 0.146889180000000, 0.000000000000000, 3.473902450000001 ]- # 8 (Lu) - [ 3.377366690000000, 0.000000000000000, 0.160606500000000 ] - [ 0.000000000000000, 3.906194010000000, 0.000000000000000 ] - [ 0.080494250000000, 0.000000000000000, 3.867484560000001 ]- # 9 (Lu) - [ 3.377366690000000, 0.000000000000000, 0.160606500000000 ] - [ 0.000000000000000, 3.906194010000000, 0.000000000000000 ] - [ 0.080494250000000, 0.000000000000000, 3.867484560000001 ]- # 10 (Lu) - [ 3.416656310000000, 0.000000000000000, 0.224807750000000 ] - [ 0.000000000000000, 4.061702360000000, 0.000000000000000 ] - [ 0.146889180000000, 0.000000000000000, 3.473902450000001 ]- # 11 (Lu) - [ 3.416656310000000, 0.000000000000000, -0.224807750000000 ] - [ 0.000000000000000, 4.061702360000000, 0.000000000000000 ] - 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