# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1249e0b3-cae4-44f3-aa89-99639dabcfdb/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 CaMgGeO4 / Pnma (62) / materials id 558362](https://mdr.nims.go.jp/datasets/79ed9532-0f2e-4c8a-9074-2a09e8b044ba) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.207227050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.367427820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.000307230000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.274525980000000, 0.250000000000000, 0.510280780000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.774525980000000, 0.250000000000000, 0.989719220000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.725474020000000, 0.750000000000000, 0.489719220000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.225474020000000, 0.750000000000000, 0.010280780000000 ] mass: 40.078000 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Ge # 9 coordinates: [ 0.080574130000000, 0.250000000000000, 0.076524890000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.580574130000000, 0.250000000000000, 0.423475110000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.419425870000000, 0.750000000000000, 0.576524890000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.919425870000000, 0.750000000000000, 0.923475110000000 ] mass: 72.640000 - symbol: O # 13 coordinates: [ 0.648588740000000, 0.469213780000000, 0.265393480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.851411260000000, 0.530786220000000, 0.765393480000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.558247240000000, 0.750000000000000, 0.754675970000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.148588740000000, 0.030786220000000, 0.234606520000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.148588740000000, 0.469213780000000, 0.234606520000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.080086160000000, 0.250000000000000, 0.727558930000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.851411260000000, 0.969213780000000, 0.765393480000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.419913840000000, 0.750000000000000, 0.227558930000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.058247240000000, 0.750000000000000, 0.745324030000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.648588740000000, 0.030786220000000, 0.265393480000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.351411260000000, 0.530786220000000, 0.734606520000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.919913840000000, 0.750000000000000, 0.272441070000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.580086160000000, 0.250000000000000, 0.772441070000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.351411260000000, 0.969213780000000, 0.734606520000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.441752760000000, 0.250000000000000, 0.245324030000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.941752760000000, 0.250000000000000, 0.254675970000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.089228137838075, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157049287132712, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199987711555076 ] # c*unit_cell: lattice: - [ 11.207227050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.367427820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.000307230000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.274525980000000, 0.250000000000000, 0.510280780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.774525980000000, 0.250000000000000, 0.989719220000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.725474020000000, 0.750000000000000, 0.489719220000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.225474020000000, 0.750000000000000, 0.010280780000000 ] mass: 40.078000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.080574130000000, 0.250000000000000, 0.076524890000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.580574130000000, 0.250000000000000, 0.423475110000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.419425870000000, 0.750000000000000, 0.576524890000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.919425870000000, 0.750000000000000, 0.923475110000000 ] mass: 72.640000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.648588740000000, 0.469213780000000, 0.265393480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.851411260000000, 0.530786220000000, 0.765393480000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.558247240000000, 0.750000000000000, 0.754675970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.148588740000000, 0.030786220000000, 0.234606520000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.148588740000000, 0.469213780000000, 0.234606520000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.080086160000000, 0.250000000000000, 0.727558930000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.851411260000000, 0.969213780000000, 0.765393480000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.419913840000000, 0.750000000000000, 0.227558930000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.058247240000000, 0.750000000000000, 0.745324030000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.648588740000000, 0.030786220000000, 0.265393480000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.351411260000000, 0.530786220000000, 0.734606520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.919913840000000, 0.750000000000000, 0.272441070000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.580086160000000, 0.250000000000000, 0.772441070000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.351411260000000, 0.969213780000000, 0.734606520000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.441752760000000, 0.250000000000000, 0.245324030000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.941752760000000, 0.250000000000000, 0.254675970000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.207227050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.734855639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.000614460000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.274525980000000, 0.125000000000000, 0.255140390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.274525980000000, 0.625000000000000, 0.255140390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.274525980000000, 0.125000000000000, 0.755140390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.274525980000000, 0.625000000000000, 0.755140390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.774525980000000, 0.125000000000000, 0.494859610000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.774525980000000, 0.625000000000000, 0.494859610000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.774525980000000, 0.125000000000000, 0.994859610000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.774525980000000, 0.625000000000000, 0.994859610000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.725474020000000, 0.375000000000000, 0.244859610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.725474020000000, 0.875000000000000, 0.244859610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.725474020000000, 0.375000000000000, 0.744859610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.725474020000000, 0.875000000000000, 0.744859610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.225474020000000, 0.375000000000000, 0.005140390000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.225474020000000, 0.875000000000000, 0.005140390000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.225474020000000, 0.375000000000000, 0.505140390000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.225474020000000, 0.875000000000000, 0.505140390000000 ] mass: 40.078000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.080574130000000, 0.125000000000000, 0.038262445000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.080574130000000, 0.625000000000000, 0.038262445000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.080574130000000, 0.125000000000000, 0.538262445000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.080574130000000, 0.625000000000000, 0.538262445000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.580574130000000, 0.125000000000000, 0.211737555000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.580574130000000, 0.625000000000000, 0.211737555000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.580574130000000, 0.125000000000000, 0.711737555000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.580574130000000, 0.625000000000000, 0.711737555000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.419425870000000, 0.375000000000000, 0.288262445000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.419425870000000, 0.875000000000000, 0.288262445000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.419425870000000, 0.375000000000000, 0.788262445000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.419425870000000, 0.875000000000000, 0.788262445000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.919425870000000, 0.375000000000000, 0.461737555000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.919425870000000, 0.875000000000000, 0.461737555000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.919425870000000, 0.375000000000000, 0.961737555000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 48 coordinates: [ 0.919425870000000, 0.875000000000000, 0.961737555000000 ] mass: 72.640000 reduced_to: 45 - 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symbol: O # 76 coordinates: [ 0.851411260000000, 0.984606890000000, 0.882696740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.419913840000000, 0.375000000000000, 0.113779465000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.419913840000000, 0.875000000000000, 0.113779465000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.419913840000000, 0.375000000000000, 0.613779465000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.419913840000000, 0.875000000000000, 0.613779465000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.058247240000000, 0.375000000000000, 0.372662015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.058247240000000, 0.875000000000000, 0.372662015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.058247240000000, 0.375000000000000, 0.872662015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.058247240000000, 0.875000000000000, 0.872662015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.648588740000000, 0.015393110000000, 0.132696740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.648588740000000, 0.515393110000000, 0.132696740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.648588740000000, 0.015393110000000, 0.632696740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.648588740000000, 0.515393110000000, 0.632696740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.351411260000000, 0.265393110000000, 0.367303260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.351411260000000, 0.765393110000000, 0.367303260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.351411260000000, 0.265393110000000, 0.867303260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.351411260000000, 0.765393110000000, 0.867303260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.919913840000000, 0.375000000000000, 0.136220535000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.919913840000000, 0.875000000000000, 0.136220535000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.919913840000000, 0.375000000000000, 0.636220535000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.919913840000000, 0.875000000000000, 0.636220535000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.580086160000000, 0.125000000000000, 0.386220535000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.580086160000000, 0.625000000000000, 0.386220535000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.580086160000000, 0.125000000000000, 0.886220535000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.580086160000000, 0.625000000000000, 0.886220535000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.351411260000000, 0.484606890000000, 0.367303260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.351411260000000, 0.984606890000000, 0.367303260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.351411260000000, 0.484606890000000, 0.867303260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.351411260000000, 0.984606890000000, 0.867303260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.441752760000000, 0.125000000000000, 0.122662015000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.441752760000000, 0.625000000000000, 0.122662015000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.441752760000000, 0.125000000000000, 0.622662015000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.441752760000000, 0.625000000000000, 0.622662015000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.941752760000000, 0.125000000000000, 0.127337985000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.941752760000000, 0.625000000000000, 0.127337985000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.941752760000000, 0.125000000000000, 0.627337985000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.941752760000000, 0.625000000000000, 0.627337985000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.786767470000000, 0.000000000000000, 0.113592920000000 ] - [ 0.000000000000000, 2.367872280000000, 0.000000000000000 ] - [ 0.009147910000000, 0.000000000000000, 2.108558870000000 ]- # 2 (Ca) - [ 2.786767470000000, 0.000000000000000, -0.113592920000000 ] - [ 0.000000000000000, 2.367872280000000, 0.000000000000000 ] - [ -0.009147910000000, 0.000000000000000, 2.108558870000000 ]- # 3 (Ca) - [ 2.786767470000000, 0.000000000000000, 0.113592920000000 ] - [ 0.000000000000000, 2.367872280000000, 0.000000000000000 ] - [ 0.009147910000000, 0.000000000000000, 2.108558870000000 ]- # 4 (Ca) - [ 2.786767470000000, 0.000000000000000, -0.113592920000000 ] - [ 0.000000000000000, 2.367872280000000, 0.000000000000000 ] - [ -0.009147910000000, 0.000000000000000, 2.108558870000000 ]- # 5 (Mg) - [ 1.639401740000000, -0.359986230000000, 0.134145890000000 ] - 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