# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e888c58-cc1f-4976-b832-981ca6321861/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 NaHgPO4 / Cmcm (63) / materials id 8153](https://mdr.nims.go.jp/datasets/6681b4fc-732a-4870-ac96-6d55e9a439f3) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.936050135000000, -4.696035445000000, 0.000000000000000 ] # a - [ 2.936050135000000, 4.696035445000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.472010650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.830013110000000, 0.739022150000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.169986890000000, 0.260977850000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.739022150000000, 0.830013110000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.260977850000000, 0.169986890000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.246875770000000, 0.753124230000000, 0.064286840000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.753124230000000, 0.246875770000000, 0.564286840000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.246875770000000, 0.753124230000000, 0.435713160000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.753124230000000, 0.246875770000000, 0.935713160000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: P # 11 coordinates: [ 0.861040130000000, 0.138959870000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.138959870000000, 0.861040130000000, 0.250000000000000 ] mass: 30.973762 - symbol: Hg # 13 coordinates: [ 0.190763120000000, 0.809236880000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.809236880000000, 0.190763120000000, 0.250000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.170296819539834, -0.106472790901177, 0.000000000000000 ] # a* - [ 0.170296819539834, 0.106472790901177, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154511488636070 ] # c*unit_cell: lattice: - [ 5.872100270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.392070889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.472010650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.784517630000000, 0.954504520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.215482370000000, 0.045495480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.784517630000000, 0.045495480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.215482370000000, 0.954504520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.253124230000000, 0.064286840000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.746875770000000, 0.564286840000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.253124230000000, 0.435713160000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.746875770000000, 0.935713160000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.284517630000000, 0.454504520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.715482370000000, 0.545495480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.284517630000000, 0.545495480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.715482370000000, 0.454504520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.753124230000000, 0.064286840000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.246875770000000, 0.564286840000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.753124230000000, 0.435713160000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.246875770000000, 0.935713160000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: P # 21 coordinates: [ 0.500000000000000, 0.638959870000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.500000000000000, 0.361040130000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.138959870000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.861040130000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: Hg # 25 coordinates: [ 0.500000000000000, 0.309236880000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.500000000000000, 0.690763120000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.000000000000000, 0.809236880000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.000000000000000, 0.190763120000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 26supercell: lattice: - [ 11.744200540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.392070889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.944021299999999 ] # c points: - symbol: O # 1 coordinates: [ 0.392258815000000, 0.954504520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.892258815000000, 0.954504520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.392258815000000, 0.954504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.892258815000000, 0.954504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.107741185000000, 0.045495480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 15 coordinates: [ 0.107741185000000, 0.954504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.607741185000000, 0.954504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.253124230000000, 0.032143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.253124230000000, 0.032143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.253124230000000, 0.532143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.253124230000000, 0.532143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.746875770000000, 0.282143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.746875770000000, 0.282143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.746875770000000, 0.782143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.746875770000000, 0.782143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.253124230000000, 0.217856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.253124230000000, 0.217856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.253124230000000, 0.717856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.253124230000000, 0.717856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.746875770000000, 0.467856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.750000000000000, 0.746875770000000, 0.467856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.746875770000000, 0.967856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.746875770000000, 0.967856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.142258815000000, 0.454504520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.642258815000000, 0.454504520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.142258815000000, 0.454504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.642258815000000, 0.454504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.357741185000000, 0.545495480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.857741185000000, 0.545495480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.357741185000000, 0.545495480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.857741185000000, 0.545495480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.142258815000000, 0.545495480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.642258815000000, 0.545495480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.142258815000000, 0.545495480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.642258815000000, 0.545495480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.357741185000000, 0.454504520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.857741185000000, 0.454504520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.357741185000000, 0.454504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.857741185000000, 0.454504520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.753124230000000, 0.032143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.753124230000000, 0.032143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.753124230000000, 0.532143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.753124230000000, 0.532143420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.246875770000000, 0.282143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.246875770000000, 0.282143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.246875770000000, 0.782143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.246875770000000, 0.782143420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.753124230000000, 0.217856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.753124230000000, 0.217856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.753124230000000, 0.717856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.753124230000000, 0.717856580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.246875770000000, 0.467856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.246875770000000, 0.467856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.246875770000000, 0.967856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.246875770000000, 0.967856580000000 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: P # 81 coordinates: [ 0.250000000000000, 0.638959870000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.750000000000000, 0.638959870000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.250000000000000, 0.638959870000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.750000000000000, 0.638959870000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.250000000000000, 0.361040130000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.750000000000000, 0.361040130000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.250000000000000, 0.361040130000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.750000000000000, 0.361040130000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.000000000000000, 0.138959870000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 90 coordinates: [ 0.500000000000000, 0.138959870000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 91 coordinates: [ 0.000000000000000, 0.138959870000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 92 coordinates: [ 0.500000000000000, 0.138959870000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 93 coordinates: [ 0.000000000000000, 0.861040130000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 94 coordinates: [ 0.500000000000000, 0.861040130000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 95 coordinates: [ 0.000000000000000, 0.861040130000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 96 coordinates: [ 0.500000000000000, 0.861040130000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: Hg # 97 coordinates: [ 0.250000000000000, 0.309236880000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.750000000000000, 0.309236880000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.250000000000000, 0.309236880000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.750000000000000, 0.309236880000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.250000000000000, 0.690763120000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 102 coordinates: [ 0.750000000000000, 0.690763120000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 103 coordinates: [ 0.250000000000000, 0.690763120000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 104 coordinates: [ 0.750000000000000, 0.690763120000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 105 coordinates: [ 0.000000000000000, 0.809236880000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.500000000000000, 0.809236880000000, 0.375000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.000000000000000, 0.809236880000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.500000000000000, 0.809236880000000, 0.875000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.000000000000000, 0.190763120000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 110 coordinates: [ 0.500000000000000, 0.190763120000000, 0.125000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 111 coordinates: [ 0.000000000000000, 0.190763120000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 112 coordinates: [ 0.500000000000000, 0.190763120000000, 0.625000000000000 ] mass: 200.590000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -1.817102200000000, 0.018756510000000, 0.000000000000000 ] - [ 0.203471320000000, -1.924192700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.190535500000000 ]- # 2 (O) - [ -1.817102200000000, 0.018756510000000, 0.000000000000000 ] - [ 0.203471320000000, -1.924192700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.190535500000000 ]- # 3 (O) - [ -1.817102200000000, -0.018756510000000, 0.000000000000000 ] - [ -0.203471320000000, -1.924192700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.190535500000000 ]- # 4 (O) - [ -1.817102200000000, -0.018756510000000, 0.000000000000000 ] - [ -0.203471320000000, -1.924192700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.190535500000000 ]- # 5 (O) - [ -1.030352650000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.408623790000000, -0.347533440000000 ] - [ 0.000000000000000, -0.885521140000000, -2.956622620000000 ]- # 6 (O) - [ -1.030352650000000, -0.000000000000000, 0.000000000000000 ] - 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