# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d9b141e-cb81-4d53-a856-35500b487f04/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 Mg3(BO3)2 / Pnnm (58) / materials id 5005](https://mdr.nims.go.jp/datasets/78d0e03d-776f-431d-a39b-49da3f5e3d0a) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.508663470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.387679260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.437469410000000 ] # c points: - symbol: B # 1 coordinates: [ 0.046615180000000, 0.242799130000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.453384820000000, 0.742799130000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.953384820000000, 0.757200870000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.546615180000000, 0.257200870000000, 0.000000000000000 ] mass: 10.811000 - symbol: O # 5 coordinates: [ 0.297687760000000, 0.795766510000000, 0.139339250000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.797687760000000, 0.704233490000000, 0.360660750000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.297687760000000, 0.795766510000000, 0.860660750000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.702312240000000, 0.204233490000000, 0.860660750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.797687760000000, 0.704233490000000, 0.639339250000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.202312240000000, 0.295766510000000, 0.639339250000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.250513220000000, 0.323388770000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.750513220000000, 0.176611230000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.249486780000000, 0.823388770000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.749486780000000, 0.676611230000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.702312240000000, 0.204233490000000, 0.139339250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.202312240000000, 0.295766510000000, 0.360660750000000 ] mass: 15.999400 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.813203790000000 ] mass: 24.305000 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.686796210000000 ] mass: 24.305000 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.186796210000000 ] mass: 24.305000 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313203790000000 ] mass: 24.305000 - symbol: Mg # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.221795218617193, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185608673371547, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118518948206770 ] # c*unit_cell: lattice: - [ 4.508663470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.387679260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.437469410000000 ] # c points: - symbol: B # 1 coordinates: [ 0.046615180000000, 0.242799130000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.453384820000000, 0.742799130000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.953384820000000, 0.757200870000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.546615180000000, 0.257200870000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.297687760000000, 0.795766510000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.797687760000000, 0.704233490000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.297687760000000, 0.795766510000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.702312240000000, 0.204233490000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.797687760000000, 0.704233490000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.202312240000000, 0.295766510000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.250513220000000, 0.323388770000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.750513220000000, 0.176611230000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.249486780000000, 0.823388770000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.749486780000000, 0.676611230000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.702312240000000, 0.204233490000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.202312240000000, 0.295766510000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.813203790000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.686796210000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.186796210000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313203790000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 22supercell: lattice: - [ 9.017326940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.775358519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.437469410000000 ] # c points: - symbol: B # 1 coordinates: [ 0.023307590000000, 0.121399565000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.523307590000000, 0.121399565000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.023307590000000, 0.621399565000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.523307590000000, 0.621399565000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.226692410000000, 0.371399565000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.726692410000000, 0.371399565000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.226692410000000, 0.871399565000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.726692410000000, 0.871399565000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.476692410000000, 0.378600435000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.976692410000000, 0.378600435000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.476692410000000, 0.878600435000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.976692410000000, 0.878600435000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.273307590000000, 0.128600435000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.773307590000000, 0.128600435000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.273307590000000, 0.628600435000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.773307590000000, 0.628600435000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.148843880000000, 0.397883255000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.648843880000000, 0.397883255000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.148843880000000, 0.897883255000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.648843880000000, 0.897883255000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.398843880000000, 0.352116745000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.898843880000000, 0.352116745000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.398843880000000, 0.852116745000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.898843880000000, 0.852116745000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.148843880000000, 0.397883255000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.648843880000000, 0.397883255000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.148843880000000, 0.897883255000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.648843880000000, 0.897883255000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.351156120000000, 0.102116745000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.851156120000000, 0.102116745000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.351156120000000, 0.602116745000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.851156120000000, 0.602116745000000, 0.860660750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.398843880000000, 0.352116745000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.898843880000000, 0.352116745000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.398843880000000, 0.852116745000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.898843880000000, 0.852116745000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.101156120000000, 0.147883255000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.601156120000000, 0.147883255000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.101156120000000, 0.647883255000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.601156120000000, 0.647883255000000, 0.639339250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.125256610000000, 0.161694385000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.625256610000000, 0.161694385000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.125256610000000, 0.661694385000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.625256610000000, 0.661694385000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.375256610000000, 0.088305615000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.875256610000000, 0.088305615000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.375256610000000, 0.588305615000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.875256610000000, 0.588305615000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.124743390000000, 0.411694385000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.624743390000000, 0.411694385000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.124743390000000, 0.911694385000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.624743390000000, 0.911694385000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.374743390000000, 0.338305615000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.874743390000000, 0.338305615000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.374743390000000, 0.838305615000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.874743390000000, 0.838305615000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.351156120000000, 0.102116745000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.851156120000000, 0.102116745000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.351156120000000, 0.602116745000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.851156120000000, 0.602116745000000, 0.139339250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.101156120000000, 0.147883255000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.601156120000000, 0.147883255000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.101156120000000, 0.647883255000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.601156120000000, 0.647883255000000, 0.360660750000000 ] mass: 15.999400 reduced_to: 61 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.813203790000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.813203790000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.813203790000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.813203790000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.686796210000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.686796210000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.686796210000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.686796210000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.186796210000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.186796210000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.186796210000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.186796210000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.313203790000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.313203790000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.313203790000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.313203790000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 85born_effective_charge:- # 1 (B) - [ 2.459257640000000, 0.404143720000000, 0.000000000000000 ] - [ 0.464882730000000, 1.526862910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.282058430000000 ]- # 2 (B) - [ 2.459257640000000, -0.404143720000000, 0.000000000000000 ] - [ -0.464882730000000, 1.526862910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.282058430000000 ]- # 3 (B) - [ 2.459257640000000, 0.404143720000000, 0.000000000000000 ] - [ 0.464882730000000, 1.526862910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.282058430000000 ]- # 4 (B) - [ 2.459257640000000, -0.404143720000000, 0.000000000000000 ] - [ -0.464882730000000, 1.526862910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.282058430000000 ]- # 5 (O) - [ -1.630956190000000, 0.013032900000000, 0.320919690000000 ] - [ 0.044227770000000, -1.459570380000000, -0.234674170000000 ] - [ 0.321092050000000, -0.092574580000000, -2.045567610000000 ]- # 6 (O) - [ -1.630956190000000, -0.013032900000000, -0.320919690000000 ] - [ -0.044227770000000, -1.459570380000000, -0.234674170000000 ] - [ -0.321092050000000, -0.092574580000000, -2.045567610000000 ]- # 7 (O) - [ -1.630956190000000, 0.013032900000000, -0.320919690000000 ] - [ 0.044227770000000, -1.459570380000000, 0.234674170000000 ] - [ -0.321092050000000, 0.092574580000000, -2.045567610000000 ]- # 8 (O) - [ -1.630956190000000, 0.013032900000000, 0.320919690000000 ] - [ 0.044227770000000, -1.459570380000000, -0.234674170000000 ] - [ 0.321092050000000, -0.092574580000000, -2.045567610000000 ]- # 9 (O) - [ -1.630956190000000, -0.013032900000000, 0.320919690000000 ] - [ -0.044227770000000, -1.459570380000000, 0.234674170000000 ] - [ 0.321092050000000, 0.092574580000000, -2.045567610000000 ]- # 10 (O) - [ -1.630956190000000, -0.013032900000000, -0.320919690000000 ] - [ -0.044227770000000, -1.459570380000000, -0.234674170000000 ] - [ -0.321092050000000, -0.092574580000000, -2.045567610000000 ]- # 11 (O) - [ -2.405570920000000, 0.151542440000000, 0.000000000000000 ] - [ 0.189273850000000, -1.713608450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.257778360000000 ]- # 12 (O) - [ -2.405570920000000, -0.151542440000000, 0.000000000000000 ] - [ -0.189273850000000, -1.713608450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.257778360000000 ]- # 13 (O) - [ -2.405570920000000, -0.151542440000000, 0.000000000000000 ] - [ -0.189273850000000, -1.713608450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.257778360000000 ]- # 14 (O) - [ -2.405570920000000, 0.151542440000000, 0.000000000000000 ] - [ 0.189273850000000, -1.713608450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.257778360000000 ]- # 15 (O) - [ -1.630956190000000, 0.013032900000000, -0.320919690000000 ] - [ 0.044227770000000, -1.459570380000000, 0.234674170000000 ] - [ -0.321092050000000, 0.092574580000000, -2.045567610000000 ]- # 16 (O) - [ -1.630956190000000, -0.013032900000000, 0.320919690000000 ] - [ -0.044227770000000, -1.459570380000000, 0.234674170000000 ] - [ 0.321092050000000, 0.092574580000000, -2.045567610000000 ]- # 17 (Mg) - [ 2.075353020000000, 0.038629480000000, 0.000000000000000 ] - [ -0.011963190000000, 2.032675040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266031290000000 ]- # 18 (Mg) - [ 2.075353020000000, -0.038629480000000, 0.000000000000000 ] - [ 0.011963190000000, 2.032675040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266031290000000 ]- # 19 (Mg) - [ 2.075353020000000, 0.038629480000000, 0.000000000000000 ] - [ -0.011963190000000, 2.032675040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266031290000000 ]- # 20 (Mg) - [ 2.075353020000000, -0.038629480000000, 0.000000000000000 ] - 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