# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f264297-1467-4ca0-aa9b-586e33cc9395/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 BaLa2O4 / Pnma (62) / materials id 752656](https://mdr.nims.go.jp/datasets/6212e27f-d14d-4cdf-ade4-116b0dbdcfd2) ## 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: - [ 10.612083750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.679383420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.549634060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.748645980000000, 0.250000000000000, 0.353671550000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.751354020000000, 0.750000000000000, 0.853671550000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.248645980000000, 0.250000000000000, 0.146328450000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.251354020000000, 0.750000000000000, 0.646328450000000 ] mass: 137.327000 - symbol: La # 5 coordinates: [ 0.926910860000000, 0.250000000000000, 0.614800580000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.915168260000000, 0.250000000000000, 0.111167230000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.584831740000000, 0.750000000000000, 0.611167230000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.573089140000000, 0.750000000000000, 0.114800580000000 ] mass: 138.905470 - symbol: La # 9 coordinates: [ 0.426910860000000, 0.250000000000000, 0.885199420000000 ] mass: 138.905470 - symbol: La # 10 coordinates: [ 0.415168260000000, 0.250000000000000, 0.388832770000000 ] mass: 138.905470 - symbol: La # 11 coordinates: [ 0.084831740000000, 0.750000000000000, 0.888832770000000 ] mass: 138.905470 - symbol: La # 12 coordinates: [ 0.073089140000000, 0.750000000000000, 0.385199420000000 ] mass: 138.905470 - symbol: O # 13 coordinates: [ 0.990427000000000, 0.750000000000000, 0.716845030000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.932874390000000, 0.250000000000000, 0.922365670000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.873237880000000, 0.750000000000000, 0.484514980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.785404060000000, 0.750000000000000, 0.178109110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.714595940000000, 0.250000000000000, 0.678109110000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.626762120000000, 0.250000000000000, 0.984514980000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.567125610000000, 0.750000000000000, 0.422365670000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.509573000000000, 0.250000000000000, 0.216845030000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.490427000000000, 0.750000000000000, 0.783154970000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.432874390000000, 0.250000000000000, 0.577634330000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.373237880000000, 0.750000000000000, 0.015485020000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.285404060000000, 0.750000000000000, 0.321890890000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.214595940000000, 0.250000000000000, 0.821890890000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.126762120000000, 0.250000000000000, 0.515485020000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.067125610000000, 0.750000000000000, 0.077634330000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.009573000000000, 0.250000000000000, 0.283154970000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094232200155789, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.271784667660431, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079683598359839 ] # c*unit_cell: lattice: - [ 10.612083750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.679383420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.549634060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.748645980000000, 0.250000000000000, 0.353671550000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.751354020000000, 0.750000000000000, 0.853671550000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.248645980000000, 0.250000000000000, 0.146328450000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.251354020000000, 0.750000000000000, 0.646328450000000 ] mass: 137.327000 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.926910860000000, 0.250000000000000, 0.614800580000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.915168260000000, 0.250000000000000, 0.111167230000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.584831740000000, 0.750000000000000, 0.611167230000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.573089140000000, 0.750000000000000, 0.114800580000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.426910860000000, 0.250000000000000, 0.885199420000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.415168260000000, 0.250000000000000, 0.388832770000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.084831740000000, 0.750000000000000, 0.888832770000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.073089140000000, 0.750000000000000, 0.385199420000000 ] mass: 138.905470 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.990427000000000, 0.750000000000000, 0.716845030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.932874390000000, 0.250000000000000, 0.922365670000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.873237880000000, 0.750000000000000, 0.484514980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.785404060000000, 0.750000000000000, 0.178109110000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.714595940000000, 0.250000000000000, 0.678109110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.626762120000000, 0.250000000000000, 0.984514980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.567125610000000, 0.750000000000000, 0.422365670000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.509573000000000, 0.250000000000000, 0.216845030000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.490427000000000, 0.750000000000000, 0.783154970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.432874390000000, 0.250000000000000, 0.577634330000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.373237880000000, 0.750000000000000, 0.015485020000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.285404060000000, 0.750000000000000, 0.321890890000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.214595940000000, 0.250000000000000, 0.821890890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.126762120000000, 0.250000000000000, 0.515485020000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.067125610000000, 0.750000000000000, 0.077634330000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.009573000000000, 0.250000000000000, 0.283154970000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.612083750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.038150260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.549634060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.748645980000000, 0.083333333333333, 0.353671550000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.748645980000000, 0.416666666666667, 0.353671550000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.748645980000000, 0.750000000000000, 0.353671550000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.751354020000000, 0.250000000000000, 0.853671550000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.751354020000000, 0.583333333333333, 0.853671550000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.751354020000000, 0.916666666666667, 0.853671550000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.248645980000000, 0.083333333333333, 0.146328450000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.248645980000000, 0.416666666666667, 0.146328450000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.248645980000000, 0.750000000000000, 0.146328450000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.251354020000000, 0.250000000000000, 0.646328450000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.251354020000000, 0.583333333333333, 0.646328450000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.251354020000000, 0.916666666666667, 0.646328450000000 ] mass: 137.327000 reduced_to: 10 - symbol: La # 13 coordinates: [ 0.926910860000000, 0.083333333333333, 0.614800580000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.926910860000000, 0.416666666666667, 0.614800580000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.926910860000000, 0.750000000000000, 0.614800580000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.915168260000000, 0.083333333333333, 0.111167230000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.915168260000000, 0.416666666666667, 0.111167230000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 18 coordinates: [ 0.915168260000000, 0.750000000000000, 0.111167230000000 ] mass: 138.905470 reduced_to: 16 - symbol: La # 19 coordinates: [ 0.584831740000000, 0.250000000000000, 0.611167230000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.584831740000000, 0.583333333333333, 0.611167230000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 21 coordinates: [ 0.584831740000000, 0.916666666666667, 0.611167230000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 22 coordinates: [ 0.573089140000000, 0.250000000000000, 0.114800580000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.573089140000000, 0.583333333333333, 0.114800580000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 24 coordinates: [ 0.573089140000000, 0.916666666666667, 0.114800580000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 25 coordinates: [ 0.426910860000000, 0.083333333333333, 0.885199420000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.426910860000000, 0.416666666666667, 0.885199420000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.426910860000000, 0.750000000000000, 0.885199420000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.415168260000000, 0.083333333333333, 0.388832770000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.415168260000000, 0.416666666666667, 0.388832770000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 30 coordinates: [ 0.415168260000000, 0.750000000000000, 0.388832770000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 31 coordinates: [ 0.084831740000000, 0.250000000000000, 0.888832770000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 32 coordinates: [ 0.084831740000000, 0.583333333333333, 0.888832770000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 33 coordinates: [ 0.084831740000000, 0.916666666666667, 0.888832770000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 34 coordinates: [ 0.073089140000000, 0.250000000000000, 0.385199420000000 ] mass: 138.905470 reduced_to: 34 - symbol: La # 35 coordinates: [ 0.073089140000000, 0.583333333333333, 0.385199420000000 ] mass: 138.905470 reduced_to: 34 - symbol: La # 36 coordinates: [ 0.073089140000000, 0.916666666666667, 0.385199420000000 ] mass: 138.905470 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.990427000000000, 0.250000000000000, 0.716845030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.990427000000000, 0.583333333333333, 0.716845030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.990427000000000, 0.916666666666667, 0.716845030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.932874390000000, 0.083333333333333, 0.922365670000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.932874390000000, 0.416666666666667, 0.922365670000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.932874390000000, 0.750000000000000, 0.922365670000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.873237880000000, 0.250000000000000, 0.484514980000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.873237880000000, 0.583333333333333, 0.484514980000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.873237880000000, 0.916666666666667, 0.484514980000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.785404060000000, 0.250000000000000, 0.178109110000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.785404060000000, 0.583333333333333, 0.178109110000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.785404060000000, 0.916666666666667, 0.178109110000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.714595940000000, 0.083333333333333, 0.678109110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.714595940000000, 0.416666666666667, 0.678109110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.714595940000000, 0.750000000000000, 0.678109110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.626762120000000, 0.083333333333333, 0.984514980000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.626762120000000, 0.416666666666667, 0.984514980000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.626762120000000, 0.750000000000000, 0.984514980000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.567125610000000, 0.250000000000000, 0.422365670000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.567125610000000, 0.583333333333333, 0.422365670000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.567125610000000, 0.916666666666667, 0.422365670000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.509573000000000, 0.083333333333333, 0.216845030000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.509573000000000, 0.416666666666667, 0.216845030000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.509573000000000, 0.750000000000000, 0.216845030000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.490427000000000, 0.250000000000000, 0.783154970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.490427000000000, 0.583333333333333, 0.783154970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.490427000000000, 0.916666666666667, 0.783154970000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.432874390000000, 0.083333333333333, 0.577634330000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.432874390000000, 0.416666666666667, 0.577634330000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.432874390000000, 0.750000000000000, 0.577634330000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.373237880000000, 0.250000000000000, 0.015485020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.373237880000000, 0.583333333333333, 0.015485020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.373237880000000, 0.916666666666667, 0.015485020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.285404060000000, 0.250000000000000, 0.321890890000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.285404060000000, 0.583333333333333, 0.321890890000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.285404060000000, 0.916666666666667, 0.321890890000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.214595940000000, 0.083333333333333, 0.821890890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.214595940000000, 0.416666666666667, 0.821890890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.214595940000000, 0.750000000000000, 0.821890890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.126762120000000, 0.083333333333333, 0.515485020000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.126762120000000, 0.416666666666667, 0.515485020000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.126762120000000, 0.750000000000000, 0.515485020000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.067125610000000, 0.250000000000000, 0.077634330000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.067125610000000, 0.583333333333333, 0.077634330000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.067125610000000, 0.916666666666667, 0.077634330000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.009573000000000, 0.083333333333333, 0.283154970000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.009573000000000, 0.416666666666667, 0.283154970000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.009573000000000, 0.750000000000000, 0.283154970000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Ba) - [ 2.750176130000000, 0.000000000000000, 0.064978430000000 ] - [ 0.000000000000000, 2.608915470000000, 0.000000000000000 ] - [ -0.000498410000000, 0.000000000000000, 2.564076990000000 ]- # 2 (Ba) - [ 2.750176130000000, 0.000000000000000, -0.064978430000000 ] - [ 0.000000000000000, 2.608915470000000, 0.000000000000000 ] - [ 0.000498410000000, 0.000000000000000, 2.564076990000000 ]- # 3 (Ba) - [ 2.750176130000000, 0.000000000000000, -0.064978430000000 ] - [ 0.000000000000000, 2.608915470000000, 0.000000000000000 ] - [ 0.000498410000000, 0.000000000000000, 2.564076990000000 ]- # 4 (Ba) - [ 2.750176130000000, 0.000000000000000, 0.064978430000000 ] - [ 0.000000000000000, 2.608915470000000, 0.000000000000000 ] - [ -0.000498410000000, 0.000000000000000, 2.564076990000000 ]- # 5 (La) - [ 3.827708850000000, 0.000000000000000, -0.217398620000000 ] - [ 0.000000000000000, 4.529636920000000, 0.000000000000000 ] - [ -0.107047430000000, 0.000000000000000, 3.835483500000000 ]- # 6 (La) - [ 3.672771810000000, 0.000000000000000, -0.235082570000000 ] - [ 0.000000000000000, 4.223891170000000, 0.000000000000000 ] - [ -0.169596290000000, 0.000000000000000, 4.366847710000000 ]- # 7 (La) - [ 3.672771810000000, 0.000000000000000, 0.235082570000000 ] - [ 0.000000000000000, 4.223891170000000, 0.000000000000000 ] - [ 0.169596290000000, 0.000000000000000, 4.366847710000000 ]- # 8 (La) - [ 3.827708850000000, 0.000000000000000, 0.217398620000000 ] - [ 0.000000000000000, 4.529636920000000, 0.000000000000000 ] - [ 0.107047430000000, 0.000000000000000, 3.835483500000000 ]- # 9 (La) - [ 3.827708850000000, 0.000000000000000, 0.217398620000000 ] - [ 0.000000000000000, 4.529636920000000, 0.000000000000000 ] - [ 0.107047430000000, 0.000000000000000, 3.835483500000000 ]- # 10 (La) - [ 3.672771810000000, 0.000000000000000, 0.235082570000000 ] - [ 0.000000000000000, 4.223891170000000, 0.000000000000000 ] - [ 0.169596290000000, 0.000000000000000, 4.366847710000000 ]- # 11 (La) - [ 3.672771810000000, 0.000000000000000, -0.235082570000000 ] - [ 0.000000000000000, 4.223891170000000, 0.000000000000000 ] - 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