# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b8ee1bc-a37c-40ee-8aed-5db37c5ba6d7/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 La2ZnO4 / Pnma (62) / materials id 756599](https://mdr.nims.go.jp/datasets/6d5bd7e2-d5d3-4526-8ada-6b27f43c6814) ## 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: - [ 11.312110140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.806285940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.964814720000000 ] # c points: - symbol: La # 1 coordinates: [ 0.902294200000000, 0.250000000000000, 0.305203170000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.887280820000000, 0.250000000000000, 0.906386210000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.612719180000000, 0.750000000000000, 0.406386210000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.597705800000000, 0.750000000000000, 0.805203170000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.402294200000000, 0.250000000000000, 0.194796830000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.387280820000000, 0.250000000000000, 0.593613790000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.112719180000000, 0.750000000000000, 0.093613790000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.097705800000000, 0.750000000000000, 0.694796830000000 ] mass: 138.905470 - symbol: Zn # 9 coordinates: [ 0.811075830000000, 0.250000000000000, 0.615508070000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.688924170000000, 0.750000000000000, 0.115508070000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.311075830000000, 0.250000000000000, 0.884491930000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.188924170000000, 0.750000000000000, 0.384491930000000 ] mass: 65.380000 - symbol: O # 13 coordinates: [ 0.982126540000000, 0.250000000000000, 0.105965960000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.967023670000000, 0.250000000000000, 0.675812350000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.780601200000000, 0.750000000000000, 0.260102680000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.746074250000000, 0.250000000000000, 0.461506160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.753925750000000, 0.750000000000000, 0.961506160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.719398800000000, 0.250000000000000, 0.760102680000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.532976330000000, 0.750000000000000, 0.175812350000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.517873460000000, 0.750000000000000, 0.605965960000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.482126540000000, 0.250000000000000, 0.394034040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.467023670000000, 0.250000000000000, 0.824187650000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.280601200000000, 0.750000000000000, 0.239897320000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.246074250000000, 0.250000000000000, 0.038493840000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.253925750000000, 0.750000000000000, 0.538493840000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.219398800000000, 0.250000000000000, 0.739897320000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.032976330000000, 0.750000000000000, 0.324187650000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.017873460000000, 0.750000000000000, 0.894034040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.088400836592279, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262723299237997, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091200811462503 ] # c*unit_cell: lattice: - [ 11.312110140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.806285940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.964814720000000 ] # c points: - symbol: La # 1 coordinates: [ 0.902294200000000, 0.250000000000000, 0.305203170000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.887280820000000, 0.250000000000000, 0.906386210000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.612719180000000, 0.750000000000000, 0.406386210000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.597705800000000, 0.750000000000000, 0.805203170000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.402294200000000, 0.250000000000000, 0.194796830000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.387280820000000, 0.250000000000000, 0.593613790000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.112719180000000, 0.750000000000000, 0.093613790000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.097705800000000, 0.750000000000000, 0.694796830000000 ] mass: 138.905470 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.811075830000000, 0.250000000000000, 0.615508070000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.688924170000000, 0.750000000000000, 0.115508070000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.311075830000000, 0.250000000000000, 0.884491930000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.188924170000000, 0.750000000000000, 0.384491930000000 ] mass: 65.380000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.982126540000000, 0.250000000000000, 0.105965960000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.967023670000000, 0.250000000000000, 0.675812350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.780601200000000, 0.750000000000000, 0.260102680000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.746074250000000, 0.250000000000000, 0.461506160000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.753925750000000, 0.750000000000000, 0.961506160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.719398800000000, 0.250000000000000, 0.760102680000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.532976330000000, 0.750000000000000, 0.175812350000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.517873460000000, 0.750000000000000, 0.605965960000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.482126540000000, 0.250000000000000, 0.394034040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.467023670000000, 0.250000000000000, 0.824187650000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.280601200000000, 0.750000000000000, 0.239897320000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.246074250000000, 0.250000000000000, 0.038493840000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.253925750000000, 0.750000000000000, 0.538493840000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.219398800000000, 0.250000000000000, 0.739897320000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.032976330000000, 0.750000000000000, 0.324187650000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.017873460000000, 0.750000000000000, 0.894034040000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.312110140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.418857819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.964814720000000 ] # c points: - symbol: La # 1 coordinates: [ 0.902294200000000, 0.083333333333333, 0.305203170000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.902294200000000, 0.416666666666667, 0.305203170000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.902294200000000, 0.750000000000000, 0.305203170000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.887280820000000, 0.083333333333333, 0.906386210000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.887280820000000, 0.416666666666667, 0.906386210000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 6 coordinates: [ 0.887280820000000, 0.750000000000000, 0.906386210000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 7 coordinates: [ 0.612719180000000, 0.250000000000000, 0.406386210000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.612719180000000, 0.583333333333333, 0.406386210000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.612719180000000, 0.916666666666667, 0.406386210000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 10 coordinates: [ 0.597705800000000, 0.250000000000000, 0.805203170000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.597705800000000, 0.583333333333333, 0.805203170000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 12 coordinates: [ 0.597705800000000, 0.916666666666667, 0.805203170000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 13 coordinates: [ 0.402294200000000, 0.083333333333333, 0.194796830000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.402294200000000, 0.416666666666667, 0.194796830000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.402294200000000, 0.750000000000000, 0.194796830000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.387280820000000, 0.083333333333333, 0.593613790000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.387280820000000, 0.416666666666667, 0.593613790000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 18 coordinates: [ 0.387280820000000, 0.750000000000000, 0.593613790000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 19 coordinates: [ 0.112719180000000, 0.250000000000000, 0.093613790000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.112719180000000, 0.583333333333333, 0.093613790000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 21 coordinates: [ 0.112719180000000, 0.916666666666667, 0.093613790000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 22 coordinates: [ 0.097705800000000, 0.250000000000000, 0.694796830000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.097705800000000, 0.583333333333333, 0.694796830000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 24 coordinates: [ 0.097705800000000, 0.916666666666667, 0.694796830000000 ] mass: 138.905470 reduced_to: 22 - symbol: Zn # 25 coordinates: [ 0.811075830000000, 0.083333333333333, 0.615508070000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.811075830000000, 0.416666666666667, 0.615508070000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.811075830000000, 0.750000000000000, 0.615508070000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.688924170000000, 0.250000000000000, 0.115508070000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.688924170000000, 0.583333333333333, 0.115508070000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 30 coordinates: [ 0.688924170000000, 0.916666666666667, 0.115508070000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 31 coordinates: [ 0.311075830000000, 0.083333333333333, 0.884491930000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.311075830000000, 0.416666666666667, 0.884491930000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 33 coordinates: [ 0.311075830000000, 0.750000000000000, 0.884491930000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 34 coordinates: [ 0.188924170000000, 0.250000000000000, 0.384491930000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.188924170000000, 0.583333333333333, 0.384491930000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 36 coordinates: [ 0.188924170000000, 0.916666666666667, 0.384491930000000 ] mass: 65.380000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.982126540000000, 0.083333333333333, 0.105965960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.982126540000000, 0.416666666666667, 0.105965960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.982126540000000, 0.750000000000000, 0.105965960000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.967023670000000, 0.083333333333333, 0.675812350000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.967023670000000, 0.416666666666667, 0.675812350000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.967023670000000, 0.750000000000000, 0.675812350000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.780601200000000, 0.250000000000000, 0.260102680000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.780601200000000, 0.583333333333333, 0.260102680000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.780601200000000, 0.916666666666667, 0.260102680000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.746074250000000, 0.083333333333333, 0.461506160000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.746074250000000, 0.416666666666667, 0.461506160000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.746074250000000, 0.750000000000000, 0.461506160000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.753925750000000, 0.250000000000000, 0.961506160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.753925750000000, 0.583333333333333, 0.961506160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.753925750000000, 0.916666666666667, 0.961506160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.719398800000000, 0.083333333333333, 0.760102680000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.719398800000000, 0.416666666666667, 0.760102680000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.719398800000000, 0.750000000000000, 0.760102680000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.532976330000000, 0.250000000000000, 0.175812350000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.532976330000000, 0.583333333333333, 0.175812350000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.532976330000000, 0.916666666666667, 0.175812350000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.517873460000000, 0.250000000000000, 0.605965960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.517873460000000, 0.583333333333333, 0.605965960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.517873460000000, 0.916666666666667, 0.605965960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.482126540000000, 0.083333333333333, 0.394034040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.482126540000000, 0.416666666666667, 0.394034040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.482126540000000, 0.750000000000000, 0.394034040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.467023670000000, 0.083333333333333, 0.824187650000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.467023670000000, 0.416666666666667, 0.824187650000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.467023670000000, 0.750000000000000, 0.824187650000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.280601200000000, 0.250000000000000, 0.239897320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.280601200000000, 0.583333333333333, 0.239897320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.280601200000000, 0.916666666666667, 0.239897320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.246074250000000, 0.083333333333333, 0.038493840000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.246074250000000, 0.416666666666667, 0.038493840000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.246074250000000, 0.750000000000000, 0.038493840000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.253925750000000, 0.250000000000000, 0.538493840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.253925750000000, 0.583333333333333, 0.538493840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.253925750000000, 0.916666666666667, 0.538493840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.219398800000000, 0.083333333333333, 0.739897320000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.219398800000000, 0.416666666666667, 0.739897320000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.219398800000000, 0.750000000000000, 0.739897320000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.032976330000000, 0.250000000000000, 0.324187650000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.032976330000000, 0.583333333333333, 0.324187650000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.032976330000000, 0.916666666666667, 0.324187650000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.017873460000000, 0.250000000000000, 0.894034040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.017873460000000, 0.583333333333333, 0.894034040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.017873460000000, 0.916666666666667, 0.894034040000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (La) - [ 4.069930920000000, 0.000000000000000, -0.788465070000000 ] - [ 0.000000000000000, 4.592172380000000, 0.000000000000000 ] - [ -0.887525380000000, 0.000000000000000, 3.414271540000000 ]- # 2 (La) - [ 4.003025620000000, 0.000000000000000, 0.512458180000000 ] - [ 0.000000000000000, 4.230149700000000, 0.000000000000000 ] - [ 0.378009360000000, 0.000000000000000, 3.557739230000000 ]- # 3 (La) - [ 4.003025620000000, 0.000000000000000, -0.512458180000000 ] - [ 0.000000000000000, 4.230149700000000, 0.000000000000000 ] - [ -0.378009360000000, 0.000000000000000, 3.557739230000000 ]- # 4 (La) - [ 4.069930920000000, 0.000000000000000, 0.788465070000000 ] - [ 0.000000000000000, 4.592172380000000, 0.000000000000000 ] - [ 0.887525380000000, 0.000000000000000, 3.414271540000000 ]- # 5 (La) - [ 4.069930920000000, 0.000000000000000, 0.788465070000000 ] - [ 0.000000000000000, 4.592172380000000, 0.000000000000000 ] - [ 0.887525380000000, 0.000000000000000, 3.414271540000000 ]- # 6 (La) - [ 4.003025620000000, 0.000000000000000, -0.512458180000000 ] - [ 0.000000000000000, 4.230149700000000, 0.000000000000000 ] - [ -0.378009360000000, 0.000000000000000, 3.557739230000000 ]- # 7 (La) - [ 4.003025620000000, 0.000000000000000, 0.512458180000000 ] - [ 0.000000000000000, 4.230149700000000, 0.000000000000000 ] - [ 0.378009360000000, 0.000000000000000, 3.557739230000000 ]- # 8 (La) - [ 4.069930920000000, 0.000000000000000, -0.788465070000000 ] - [ 0.000000000000000, 4.592172380000000, 0.000000000000000 ] - [ -0.887525380000000, 0.000000000000000, 3.414271540000000 ]- # 9 (Zn) - [ 2.210240720000000, 0.000000000000000, 0.195628490000000 ] - [ 0.000000000000000, 0.490052010000000, 0.000000000000000 ] - [ 0.346853840000000, 0.000000000000000, 2.349664430000000 ]- # 10 (Zn) - [ 2.210240720000000, 0.000000000000000, -0.195628490000000 ] - [ 0.000000000000000, 0.490052010000000, 0.000000000000000 ] - [ -0.346853840000000, 0.000000000000000, 2.349664430000000 ]- # 11 (Zn) - [ 2.210240720000000, 0.000000000000000, -0.195628490000000 ] - [ 0.000000000000000, 0.490052010000000, 0.000000000000000 ] - 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