# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4439aa7e-714c-400b-b68c-fee6c52ebc03/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 Mg(GaO2)2 / Imma (74) / materials id 38951](https://mdr.nims.go.jp/datasets/f26b9849-21ce-4e03-b91e-6c5bc8c34ed9) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.913748870000000, 2.959862815000000, 4.130304395000000 ] # a - [ 2.913748870000000, -2.959862815000000, 4.130304395000000 ] # b - [ 2.913748870000000, 2.959862815000000, -4.130304395000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.885441570000000, 0.635441570000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.114558430000000, 0.364558430000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: O # 7 coordinates: [ 0.246909540000000, 0.237655130000000, 0.009254410000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.728400720000000, 0.237655130000000, 0.490745590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.250272270000000, 0.764040000000000, 0.013767730000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.250272270000000, 0.236504540000000, 0.486232270000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.749727730000000, 0.763495460000000, 0.513767730000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.749727730000000, 0.235960000000000, 0.986232270000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.271599280000000, 0.762344870000000, 0.509254410000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.753090460000000, 0.762344870000000, 0.990745590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.168926748045923, 0.121056453031714 ] # a* - [ 0.171600238149556, 0.000000000000000, 0.121056453031714 ] # b* - [ 0.171600238149556, 0.168926748045923, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.827497740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.919725630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.260608789999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.635441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.864558430000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.750000000000000, 0.135441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.364558430000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.009254410000000, 0.237655130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.490745590000000, 0.237655130000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.763767730000000, 0.250000000000000, 0.000272270000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.236232270000000, 0.250000000000000, 0.000272270000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.263767730000000, 0.250000000000000, 0.499727730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.736232270000000, 0.250000000000000, 0.499727730000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.009254410000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.490745590000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.509254410000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.990745590000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.263767730000000, 0.750000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.736232270000000, 0.750000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.763767730000000, 0.750000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.236232270000000, 0.750000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.509254410000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.990745590000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.654995480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.839451260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.260608789999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.125000000000000, 0.635441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.125000000000000, 0.635441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.625000000000000, 0.635441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.625000000000000, 0.635441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.125000000000000, 0.864558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.750000000000000, 0.125000000000000, 0.864558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.250000000000000, 0.625000000000000, 0.864558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.750000000000000, 0.625000000000000, 0.864558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.375000000000000, 0.135441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.375000000000000, 0.135441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.875000000000000, 0.135441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.875000000000000, 0.135441570000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.375000000000000, 0.364558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.375000000000000, 0.364558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.875000000000000, 0.364558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.875000000000000, 0.364558430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Mg # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 44 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.004627205000000, 0.237655130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.004627205000000, 0.237655130000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 69 coordinates: [ 0.368116135000000, 0.125000000000000, 0.499727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.868116135000000, 0.125000000000000, 0.499727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.368116135000000, 0.625000000000000, 0.499727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.868116135000000, 0.625000000000000, 0.499727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.004627205000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.004627205000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.504627205000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.504627205000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.245372795000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.245372795000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.745372795000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.745372795000000, 0.262344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.254627205000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.254627205000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.754627205000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.754627205000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.495372795000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.495372795000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.995372795000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.995372795000000, 0.737655130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.131883865000000, 0.375000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.631883865000000, 0.375000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.131883865000000, 0.875000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.631883865000000, 0.875000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.368116135000000, 0.375000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.868116135000000, 0.375000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.368116135000000, 0.875000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.868116135000000, 0.875000000000000, 0.500272270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.381883865000000, 0.375000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.881883865000000, 0.375000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.381883865000000, 0.875000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.881883865000000, 0.875000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.118116135000000, 0.375000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.618116135000000, 0.375000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.118116135000000, 0.875000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.618116135000000, 0.875000000000000, 0.999727730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.254627205000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.254627205000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.754627205000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.754627205000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.495372795000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.495372795000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.995372795000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.995372795000000, 0.762344870000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ga) - [ 3.193696520000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.647604390000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.953304430000000 ]- # 2 (Ga) - [ 3.193696520000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.647604390000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.953304430000000 ]- # 3 (Ga) - [ 3.031556050000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.353564360000000, -0.307356020000000 ] - [ 0.000000000000000, -0.292893770000000, 3.162000580000000 ]- # 4 (Ga) - [ 3.031556050000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.353564360000000, 0.307356020000000 ] - [ -0.000000000000000, 0.292893770000000, 3.162000580000000 ]- # 5 (Mg) - [ 1.943506180000000, 0.000000000000000, -0.119979720000000 ] - [ -0.000000000000000, 2.175199090000000, -0.000000000000000 ] - [ -0.168712460000000, 0.000000000000000, 2.035089860000000 ]- # 6 (Mg) - [ 1.943506180000000, 0.000000000000000, 0.119979720000000 ] - 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