# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba918b8e-2043-429f-820b-7cc21ad234b2/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 Mg3B(HO2)3 / P6_3/m (176) / materials id 554719](https://mdr.nims.go.jp/datasets/357fbdff-a467-4ba5-8632-26718760a433) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.012930239999999, 0.000000010000000, 0.000000000000000 ] # a - [ -4.506465120000000, 7.805426540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.155459630000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.342873460000000, 0.967399660000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.967399660000000, 0.624526200000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.032600340000000, 0.375473800000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.657126540000000, 0.032600340000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.375473800000000, 0.342873460000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.624526200000000, 0.657126540000000, 0.250000000000000 ] mass: 24.305000 - symbol: B # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 10.811000 - symbol: H # 9 coordinates: [ 0.832015490000000, 0.004366220000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.995633780000000, 0.827649270000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.004366220000000, 0.172350730000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.827649270000000, 0.832015490000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.172350730000000, 0.167984510000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.167984510000000, 0.995633780000000, 0.750000000000000 ] mass: 1.007940 - symbol: O # 15 coordinates: [ 0.156597480000000, 0.555028260000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.555028260000000, 0.398430790000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.795393690000000, 0.710921210000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.710921210000000, 0.915527520000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.444971740000000, 0.601569210000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.398430790000000, 0.843402520000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.915527520000000, 0.204606310000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.601569210000000, 0.156597480000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.289078790000000, 0.084472480000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.204606310000000, 0.289078790000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.843402520000000, 0.444971740000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.084472480000000, 0.795393690000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.110951707461504, 0.064057998255110, 0.000000000000000 ] # a* - [ -0.000000000142147, 0.128115996510220, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.316911042211622 ] # c*unit_cell: lattice: - [ 9.012930239999999, 0.000000010000000, 0.000000000000000 ] # a - [ -4.506465120000000, 7.805426540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.155459630000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.342873460000000, 0.967399660000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.967399660000000, 0.624526200000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.032600340000000, 0.375473800000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.657126540000000, 0.032600340000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.375473800000000, 0.342873460000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.624526200000000, 0.657126540000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.832015490000000, 0.004366220000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.995633780000000, 0.827649270000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.004366220000000, 0.172350730000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.827649270000000, 0.832015490000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.172350730000000, 0.167984510000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.167984510000000, 0.995633780000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.156597480000000, 0.555028260000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.555028260000000, 0.398430790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.795393690000000, 0.710921210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.710921210000000, 0.915527520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.444971740000000, 0.601569210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.398430790000000, 0.843402520000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.915527520000000, 0.204606310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.601569210000000, 0.156597480000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.289078790000000, 0.084472480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.204606310000000, 0.289078790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.843402520000000, 0.444971740000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.084472480000000, 0.795393690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.012930239999999, 0.000000010000000, 0.000000000000000 ] # a - [ -4.506465120000000, 7.805426540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.466378890000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.342873460000000, 0.967399660000000, 0.083333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.342873460000000, 0.967399660000000, 0.416666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.342873460000000, 0.967399660000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.967399660000000, 0.624526200000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.967399660000000, 0.624526200000000, 0.583333333333333 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 6 coordinates: [ 0.967399660000000, 0.624526200000000, 0.916666666666667 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 7 coordinates: [ 0.032600340000000, 0.375473800000000, 0.083333333333333 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.032600340000000, 0.375473800000000, 0.416666666666667 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.032600340000000, 0.375473800000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 10 coordinates: [ 0.657126540000000, 0.032600340000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.657126540000000, 0.032600340000000, 0.583333333333333 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 12 coordinates: [ 0.657126540000000, 0.032600340000000, 0.916666666666667 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 13 coordinates: [ 0.375473800000000, 0.342873460000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.375473800000000, 0.342873460000000, 0.583333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.375473800000000, 0.342873460000000, 0.916666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.624526200000000, 0.657126540000000, 0.083333333333333 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.624526200000000, 0.657126540000000, 0.416666666666667 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 18 coordinates: [ 0.624526200000000, 0.657126540000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: B # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583333333333333 ] mass: 10.811000 reduced_to: 19 - symbol: B # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666666666667 ] mass: 10.811000 reduced_to: 19 - symbol: B # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333333333333 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416666666666667 ] mass: 10.811000 reduced_to: 22 - symbol: B # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 22 - symbol: H # 25 coordinates: [ 0.832015490000000, 0.004366220000000, 0.083333333333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.832015490000000, 0.004366220000000, 0.416666666666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.832015490000000, 0.004366220000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.995633780000000, 0.827649270000000, 0.083333333333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.995633780000000, 0.827649270000000, 0.416666666666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 30 coordinates: [ 0.995633780000000, 0.827649270000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 31 coordinates: [ 0.004366220000000, 0.172350730000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.004366220000000, 0.172350730000000, 0.583333333333333 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.004366220000000, 0.172350730000000, 0.916666666666667 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.827649270000000, 0.832015490000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.827649270000000, 0.832015490000000, 0.583333333333333 ] mass: 1.007940 reduced_to: 34 - symbol: H # 36 coordinates: [ 0.827649270000000, 0.832015490000000, 0.916666666666667 ] mass: 1.007940 reduced_to: 34 - symbol: H # 37 coordinates: [ 0.172350730000000, 0.167984510000000, 0.083333333333333 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.172350730000000, 0.167984510000000, 0.416666666666667 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.172350730000000, 0.167984510000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.167984510000000, 0.995633780000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 41 coordinates: [ 0.167984510000000, 0.995633780000000, 0.583333333333333 ] mass: 1.007940 reduced_to: 40 - symbol: H # 42 coordinates: [ 0.167984510000000, 0.995633780000000, 0.916666666666667 ] mass: 1.007940 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.156597480000000, 0.555028260000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.156597480000000, 0.555028260000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.156597480000000, 0.555028260000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.555028260000000, 0.398430790000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.555028260000000, 0.398430790000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.555028260000000, 0.398430790000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.795393690000000, 0.710921210000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.795393690000000, 0.710921210000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.795393690000000, 0.710921210000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.710921210000000, 0.915527520000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.710921210000000, 0.915527520000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.710921210000000, 0.915527520000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.444971740000000, 0.601569210000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444971740000000, 0.601569210000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.444971740000000, 0.601569210000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.398430790000000, 0.843402520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.398430790000000, 0.843402520000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.398430790000000, 0.843402520000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.915527520000000, 0.204606310000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.915527520000000, 0.204606310000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.915527520000000, 0.204606310000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.601569210000000, 0.156597480000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.601569210000000, 0.156597480000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.601569210000000, 0.156597480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.289078790000000, 0.084472480000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.289078790000000, 0.084472480000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.289078790000000, 0.084472480000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.204606310000000, 0.289078790000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.204606310000000, 0.289078790000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.204606310000000, 0.289078790000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.843402520000000, 0.444971740000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.843402520000000, 0.444971740000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.843402520000000, 0.444971740000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.084472480000000, 0.795393690000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.084472480000000, 0.795393690000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.084472480000000, 0.795393690000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 76born_effective_charge:- # 1 (Mg) - [ 2.031144960000000, -0.002368930000000, 0.000000000000000 ] - [ -0.029274540000000, 2.085726010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064161530000000 ]- # 2 (Mg) - [ 2.058378723088470, 0.044997960429226, 0.000000000000000 ] - [ 0.018092350434053, 2.058492246911531, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064161530000000 ]- # 3 (Mg) - [ 2.058378723088470, 0.044997960429226, 0.000000000000000 ] - [ 0.018092350434053, 2.058492246911531, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064161530000000 ]- # 4 (Mg) - [ 2.031144960000000, -0.002368930000000, 0.000000000000000 ] - [ -0.029274540000000, 2.085726010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064161530000000 ]- # 5 (Mg) - [ 2.085782771956309, -0.002270615398888, 0.000000000000000 ] - [ -0.029176225519996, 2.031088198043691, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064161530000000 ]- # 6 (Mg) - [ 2.085782771956309, -0.002270615398888, 0.000000000000000 ] - [ -0.029176225519996, 2.031088198043691, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064161530000000 ]- # 7 (B) - [ 2.651874510000000, 0.012796440000000, 0.000000000000000 ] - [ -0.012796440000000, 2.651874510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.676552190000000 ]- # 8 (B) - [ 2.651874510000000, 0.012796440000000, 0.000000000000000 ] - [ -0.012796440000000, 2.651874510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.676552190000000 ]- # 9 (H) - [ 0.172992790000000, -0.097707430000000, 0.000000000000000 ] - [ -0.076813350000000, 0.533911180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516349210000000 ]- # 10 (H) - [ 0.368111867992243, 0.189465402235908, 0.000000000000000 ] - [ 0.210359482198585, 0.338792102007757, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516349210000000 ]- # 11 (H) - [ 0.368111867992243, 0.189465402235908, 0.000000000000000 ] - [ 0.210359482198585, 0.338792102007757, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516349210000000 ]- # 12 (H) - [ 0.519251296972983, -0.123099091793985, 0.000000000000000 ] - [ -0.102205012597328, 0.187652673027017, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516349210000000 ]- # 13 (H) - [ 0.519251296972983, -0.123099091793985, 0.000000000000000 ] - [ -0.102205012597328, 0.187652673027017, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516349210000000 ]- # 14 (H) - [ 0.172992790000000, -0.097707430000000, 0.000000000000000 ] - [ -0.076813350000000, 0.533911180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516349210000000 ]- # 15 (O) - [ -2.047691370000000, -0.544647580000000, 0.000000000000000 ] - [ -0.536060920000000, -1.849541720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266236960000000 ]- # 16 (O) - [ -2.367039640052595, 0.351685109354023, 0.000000000000000 ] - [ 0.360271771297594, -1.530193449947406, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266236960000000 ]- # 17 (O) - 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