# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a719d63d-04ec-4b4f-ab36-dc065d18507d/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 BaHIO / Pnma (62) / materials id 643384](https://mdr.nims.go.jp/datasets/31f9cbf3-9951-4e53-961f-bbde4a338c1c) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.880419330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.452732850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.152998139999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.312302820000000, 0.750000000000000, 0.415561090000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.812302820000000, 0.750000000000000, 0.084438910000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.687697180000000, 0.250000000000000, 0.584438910000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.187697180000000, 0.250000000000000, 0.915561090000000 ] mass: 137.327000 - symbol: H # 5 coordinates: [ 0.223912790000000, 0.750000000000000, 0.095362790000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.723912790000000, 0.750000000000000, 0.404637210000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.776087210000000, 0.250000000000000, 0.904637210000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.276087210000000, 0.250000000000000, 0.595362790000000 ] mass: 1.007940 - symbol: I # 9 coordinates: [ 0.463940370000000, 0.250000000000000, 0.177591840000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.963940370000000, 0.250000000000000, 0.322408160000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.536059630000000, 0.750000000000000, 0.822408160000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.036059630000000, 0.750000000000000, 0.677591840000000 ] mass: 126.904470 - symbol: O # 13 coordinates: [ 0.135229370000000, 0.750000000000000, 0.033784300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.635229370000000, 0.750000000000000, 0.466215700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.864770630000000, 0.250000000000000, 0.966215700000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.364770630000000, 0.250000000000000, 0.533784300000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.126896800553886, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.224581180521531, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089661989309719 ] # c*unit_cell: lattice: - [ 7.880419330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.452732850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.152998139999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.312302820000000, 0.750000000000000, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.812302820000000, 0.750000000000000, 0.084438910000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.687697180000000, 0.250000000000000, 0.584438910000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.187697180000000, 0.250000000000000, 0.915561090000000 ] mass: 137.327000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.223912790000000, 0.750000000000000, 0.095362790000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.723912790000000, 0.750000000000000, 0.404637210000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.776087210000000, 0.250000000000000, 0.904637210000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.276087210000000, 0.250000000000000, 0.595362790000000 ] mass: 1.007940 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.463940370000000, 0.250000000000000, 0.177591840000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.963940370000000, 0.250000000000000, 0.322408160000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.536059630000000, 0.750000000000000, 0.822408160000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.036059630000000, 0.750000000000000, 0.677591840000000 ] mass: 126.904470 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.135229370000000, 0.750000000000000, 0.033784300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.635229370000000, 0.750000000000000, 0.466215700000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.864770630000000, 0.250000000000000, 0.966215700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.364770630000000, 0.250000000000000, 0.533784300000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 15.760838659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.358198550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.152998139999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.156151410000000, 0.250000000000000, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.656151410000000, 0.250000000000000, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.156151410000000, 0.583333333333333, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.656151410000000, 0.583333333333333, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.156151410000000, 0.916666666666667, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.656151410000000, 0.916666666666667, 0.415561090000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.406151410000000, 0.250000000000000, 0.084438910000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.906151410000000, 0.250000000000000, 0.084438910000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.406151410000000, 0.583333333333333, 0.084438910000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.906151410000000, 0.583333333333333, 0.084438910000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.406151410000000, 0.916666666666667, 0.084438910000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.906151410000000, 0.916666666666667, 0.084438910000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 13 coordinates: [ 0.343848590000000, 0.083333333333333, 0.584438910000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.843848590000000, 0.083333333333333, 0.584438910000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.343848590000000, 0.416666666666667, 0.584438910000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.843848590000000, 0.416666666666667, 0.584438910000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.343848590000000, 0.750000000000000, 0.584438910000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.843848590000000, 0.750000000000000, 0.584438910000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.093848590000000, 0.083333333333333, 0.915561090000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.593848590000000, 0.083333333333333, 0.915561090000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.093848590000000, 0.416666666666667, 0.915561090000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.593848590000000, 0.416666666666667, 0.915561090000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 23 coordinates: [ 0.093848590000000, 0.750000000000000, 0.915561090000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 24 coordinates: [ 0.593848590000000, 0.750000000000000, 0.915561090000000 ] mass: 137.327000 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.111956395000000, 0.250000000000000, 0.095362790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.611956395000000, 0.250000000000000, 0.095362790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.111956395000000, 0.583333333333333, 0.095362790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.611956395000000, 0.583333333333333, 0.095362790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.111956395000000, 0.916666666666667, 0.095362790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.611956395000000, 0.916666666666667, 0.095362790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.361956395000000, 0.250000000000000, 0.404637210000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.861956395000000, 0.250000000000000, 0.404637210000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.361956395000000, 0.583333333333333, 0.404637210000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.861956395000000, 0.583333333333333, 0.404637210000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 35 coordinates: [ 0.361956395000000, 0.916666666666667, 0.404637210000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 36 coordinates: [ 0.861956395000000, 0.916666666666667, 0.404637210000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 37 coordinates: [ 0.388043605000000, 0.083333333333333, 0.904637210000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.888043605000000, 0.083333333333333, 0.904637210000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.388043605000000, 0.416666666666667, 0.904637210000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.888043605000000, 0.416666666666667, 0.904637210000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.388043605000000, 0.750000000000000, 0.904637210000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.888043605000000, 0.750000000000000, 0.904637210000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.138043605000000, 0.083333333333333, 0.595362790000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.638043605000000, 0.083333333333333, 0.595362790000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.138043605000000, 0.416666666666667, 0.595362790000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 46 coordinates: [ 0.638043605000000, 0.416666666666667, 0.595362790000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 47 coordinates: [ 0.138043605000000, 0.750000000000000, 0.595362790000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 48 coordinates: [ 0.638043605000000, 0.750000000000000, 0.595362790000000 ] mass: 1.007940 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.231970185000000, 0.083333333333333, 0.177591840000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.731970185000000, 0.083333333333333, 0.177591840000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.231970185000000, 0.416666666666667, 0.177591840000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.731970185000000, 0.416666666666667, 0.177591840000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.231970185000000, 0.750000000000000, 0.177591840000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.731970185000000, 0.750000000000000, 0.177591840000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.481970185000000, 0.083333333333333, 0.322408160000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.981970185000000, 0.083333333333333, 0.322408160000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.481970185000000, 0.416666666666667, 0.322408160000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.981970185000000, 0.416666666666667, 0.322408160000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.481970185000000, 0.750000000000000, 0.322408160000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.981970185000000, 0.750000000000000, 0.322408160000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.268029815000000, 0.250000000000000, 0.822408160000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.768029815000000, 0.250000000000000, 0.822408160000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.268029815000000, 0.583333333333333, 0.822408160000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.768029815000000, 0.583333333333333, 0.822408160000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.268029815000000, 0.916666666666667, 0.822408160000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.768029815000000, 0.916666666666667, 0.822408160000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.018029815000000, 0.250000000000000, 0.677591840000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.518029815000000, 0.250000000000000, 0.677591840000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.018029815000000, 0.583333333333333, 0.677591840000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.518029815000000, 0.583333333333333, 0.677591840000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.018029815000000, 0.916666666666667, 0.677591840000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.518029815000000, 0.916666666666667, 0.677591840000000 ] mass: 126.904470 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.067614685000000, 0.250000000000000, 0.033784300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.567614685000000, 0.250000000000000, 0.033784300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.067614685000000, 0.583333333333333, 0.033784300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.567614685000000, 0.583333333333333, 0.033784300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.067614685000000, 0.916666666666667, 0.033784300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.567614685000000, 0.916666666666667, 0.033784300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.317614685000000, 0.250000000000000, 0.466215700000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.817614685000000, 0.250000000000000, 0.466215700000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.317614685000000, 0.583333333333333, 0.466215700000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.817614685000000, 0.583333333333333, 0.466215700000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.317614685000000, 0.916666666666667, 0.466215700000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.817614685000000, 0.916666666666667, 0.466215700000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.432385315000000, 0.083333333333333, 0.966215700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.932385315000000, 0.083333333333333, 0.966215700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.432385315000000, 0.416666666666667, 0.966215700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.932385315000000, 0.416666666666667, 0.966215700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.432385315000000, 0.750000000000000, 0.966215700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.932385315000000, 0.750000000000000, 0.966215700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.182385315000000, 0.083333333333333, 0.533784300000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.682385315000000, 0.083333333333333, 0.533784300000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.182385315000000, 0.416666666666667, 0.533784300000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.682385315000000, 0.416666666666667, 0.533784300000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.182385315000000, 0.750000000000000, 0.533784300000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.682385315000000, 0.750000000000000, 0.533784300000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Ba) - [ 2.641496720000000, 0.000000000000000, 0.029582940000000 ] - [ 0.000000000000000, 2.898866510000000, 0.000000000000000 ] - [ 0.044734850000000, 0.000000000000000, 2.450475680000000 ]- # 2 (Ba) - [ 2.641496720000000, 0.000000000000000, -0.029582940000000 ] - [ 0.000000000000000, 2.898866510000000, 0.000000000000000 ] - [ -0.044734850000000, 0.000000000000000, 2.450475680000000 ]- # 3 (Ba) - [ 2.641496720000000, 0.000000000000000, 0.029582940000000 ] - [ 0.000000000000000, 2.898866510000000, 0.000000000000000 ] - [ 0.044734850000000, 0.000000000000000, 2.450475680000000 ]- # 4 (Ba) - [ 2.641496720000000, 0.000000000000000, -0.029582940000000 ] - [ 0.000000000000000, 2.898866510000000, 0.000000000000000 ] - [ -0.044734850000000, 0.000000000000000, 2.450475680000000 ]- # 5 (H) - [ 0.361719970000000, 0.000000000000000, 0.021683300000000 ] - [ 0.000000000000000, 0.589681250000000, 0.000000000000000 ] - [ -0.014244390000000, 0.000000000000000, 0.244499450000000 ]- # 6 (H) - [ 0.361719970000000, 0.000000000000000, -0.021683300000000 ] - [ 0.000000000000000, 0.589681250000000, 0.000000000000000 ] - [ 0.014244390000000, 0.000000000000000, 0.244499450000000 ]- # 7 (H) - [ 0.361719970000000, 0.000000000000000, 0.021683300000000 ] - [ 0.000000000000000, 0.589681250000000, 0.000000000000000 ] - [ -0.014244390000000, 0.000000000000000, 0.244499450000000 ]- # 8 (H) - [ 0.361719970000000, 0.000000000000000, -0.021683300000000 ] - [ 0.000000000000000, 0.589681250000000, 0.000000000000000 ] - [ 0.014244390000000, 0.000000000000000, 0.244499450000000 ]- # 9 (I) - [ -1.187332150000000, 0.000000000000000, 0.103256240000000 ] - [ 0.000000000000000, -1.394688040000000, 0.000000000000000 ] - [ 0.099626230000000, 0.000000000000000, -1.217564370000000 ]- # 10 (I) - [ -1.187332150000000, 0.000000000000000, -0.103256240000000 ] - [ 0.000000000000000, -1.394688040000000, 0.000000000000000 ] - [ -0.099626230000000, 0.000000000000000, -1.217564370000000 ]- # 11 (I) - [ -1.187332150000000, 0.000000000000000, 0.103256240000000 ] - [ 0.000000000000000, -1.394688040000000, 0.000000000000000 ] - [ 0.099626230000000, 0.000000000000000, -1.217564370000000 ]- # 12 (I) - [ -1.187332150000000, 0.000000000000000, -0.103256240000000 ] - [ 0.000000000000000, -1.394688040000000, 0.000000000000000 ] - [ -0.099626230000000, 0.000000000000000, -1.217564370000000 ]- # 13 (O) - [ -1.815884540000000, 0.000000000000000, 0.247360520000000 ] - [ 0.000000000000000, -2.093859720000000, 0.000000000000000 ] - [ 0.297819690000000, 0.000000000000000, -1.477410750000000 ]- # 14 (O) - [ -1.815884540000000, 0.000000000000000, -0.247360520000000 ] - [ 0.000000000000000, -2.093859720000000, 0.000000000000000 ] - [ -0.297819690000000, 0.000000000000000, -1.477410750000000 ]- # 15 (O) - [ -1.815884540000000, 0.000000000000000, 0.247360520000000 ] - [ 0.000000000000000, -2.093859720000000, 0.000000000000000 ] - [ 0.297819690000000, 0.000000000000000, -1.477410750000000 ]- # 16 (O) - [ -1.815884540000000, 0.000000000000000, -0.247360520000000 ] - [ 0.000000000000000, -2.093859720000000, 0.000000000000000 ] - [ -0.297819690000000, 0.000000000000000, -1.477410750000000 ]dielectric_constant: - [ 3.725817740000000, 0.000000000000000, 0.000000000000000 ] - 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