# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08581e7a-c1c4-4e26-b999-756547e543c0/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 MgAl2O4 / Imma (74) / materials id 38307](https://mdr.nims.go.jp/datasets/2a43e76c-00f5-4316-b54d-6a0fe9a47299) ## 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: - [ -2.866292685000000, 2.830910235000000, 4.033398310000000 ] # a - [ 2.866292685000000, -2.830910235000000, 4.033398310000000 ] # b - [ 2.866292685000000, 2.830910235000000, -4.033398310000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.134845600000000, 0.384845600000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.865154400000000, 0.615154400000000, 0.250000000000000 ] mass: 26.981539 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: O # 7 coordinates: [ 0.265744240000000, 0.766665280000000, 0.000921040000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.265744240000000, 0.264823200000000, 0.499078960000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.268074390000000, 0.253455570000000, 0.014618820000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.738836750000000, 0.253455570000000, 0.485381180000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.261163250000000, 0.746544430000000, 0.514618820000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.734255760000000, 0.735176800000000, 0.500921040000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.731925610000000, 0.746544430000000, 0.985381180000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.734255760000000, 0.233334720000000, 0.999078960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.176621637033292, 0.123964945083740 ] # a* - [ 0.174441362048133, 0.000000000000000, 0.123964945083740 ] # b* - [ 0.174441362048133, 0.176621637033292, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.732585370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.661820470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.066796620000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.750000000000000, 0.384845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.115154400000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.884845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.250000000000000, 0.615154400000000 ] mass: 26.981539 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.250921040000000, 0.750000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.249078960000000, 0.250000000000000, 0.015744240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.014618820000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.485381180000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.014618820000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.250921040000000, 0.250000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.485381180000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.249078960000000, 0.750000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.750921040000000, 0.250000000000000, 0.015744240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.749078960000000, 0.750000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.514618820000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.985381180000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.514618820000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.750921040000000, 0.750000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.985381180000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.749078960000000, 0.250000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.465170740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.323640940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.066796620000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.375000000000000, 0.384845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.375000000000000, 0.384845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.875000000000000, 0.384845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.875000000000000, 0.384845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.375000000000000, 0.115154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.375000000000000, 0.115154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.875000000000000, 0.115154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.875000000000000, 0.115154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.125000000000000, 0.884845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.125000000000000, 0.884845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.625000000000000, 0.884845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.625000000000000, 0.884845600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 25 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.125000000000000, 0.615154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.125000000000000, 0.615154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.625000000000000, 0.615154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.625000000000000, 0.615154400000000 ] mass: 26.981539 reduced_to: 13 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.125460520000000, 0.375000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625460520000000, 0.375000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 60 coordinates: [ 0.500000000000000, 0.507309410000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.242690590000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.242690590000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.742690590000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.742690590000000, 0.253455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.007309410000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.007309410000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.507309410000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.507309410000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.125460520000000, 0.125000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.625460520000000, 0.125000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.125460520000000, 0.625000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.625460520000000, 0.625000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.242690590000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.242690590000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.742690590000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.742690590000000, 0.246544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.124539480000000, 0.375000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.624539480000000, 0.375000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.124539480000000, 0.875000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.624539480000000, 0.875000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.375460520000000, 0.125000000000000, 0.015744240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.875460520000000, 0.125000000000000, 0.015744240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.375460520000000, 0.625000000000000, 0.015744240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.875460520000000, 0.625000000000000, 0.015744240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.374539480000000, 0.375000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.874539480000000, 0.375000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.374539480000000, 0.875000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.874539480000000, 0.875000000000000, 0.515744240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.257309410000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.257309410000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.757309410000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.757309410000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.492690590000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.492690590000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.992690590000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.992690590000000, 0.753455570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.257309410000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.257309410000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.757309410000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.757309410000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.375460520000000, 0.375000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.875460520000000, 0.375000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.375460520000000, 0.875000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.875460520000000, 0.875000000000000, 0.984255760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.492690590000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.492690590000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.992690590000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.992690590000000, 0.746544430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.374539480000000, 0.125000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.874539480000000, 0.125000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.374539480000000, 0.625000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.874539480000000, 0.625000000000000, 0.484255760000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Al) - [ 2.638081740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.950091480000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.810254580000000 ]- # 2 (Al) - [ 3.063105660000000, 0.000000000000000, 0.123489390000000 ] - [ -0.000000000000000, 2.782857190000000, -0.000000000000000 ] - [ 0.116613080000000, 0.000000000000000, 2.930457640000000 ]- # 3 (Al) - [ 3.063105660000000, 0.000000000000000, -0.123489390000000 ] - [ -0.000000000000000, 2.782857190000000, 0.000000000000000 ] - [ -0.116613080000000, -0.000000000000000, 2.930457640000000 ]- # 4 (Al) - [ 2.638081740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.950091480000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.810254580000000 ]- # 5 (Mg) - [ 2.012511400000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.915465640000000, 0.109700200000000 ] - [ 0.000000000000000, 0.113719030000000, 1.949509390000000 ]- # 6 (Mg) - [ 2.012511400000000, 0.000000000000000, -0.000000000000000 ] - 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