# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4f7be9a-5d95-4fe6-91f5-ca6b5e5f60d5/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 PrBiO4 / Pnna (52) / materials id 770111](https://mdr.nims.go.jp/datasets/e34d08ca-0eb5-47ad-9d7d-ab942ae2a378) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.602657960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.849448730000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.670449190000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.301028160000000, 0.750000000000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.198971840000000, 0.250000000000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.801028160000000, 0.750000000000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.698971840000000, 0.250000000000000, 0.250000000000000 ] mass: 140.907650 - symbol: Bi # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.294641000000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.205359000000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.794641000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.705359000000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.513123700000000, 0.617096930000000, 0.049334600000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.513123700000000, 0.882903070000000, 0.450665400000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.387038640000000, 0.128959780000000, 0.067100950000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.387038640000000, 0.371040220000000, 0.432899050000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.112961360000000, 0.628959780000000, 0.432899050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.112961360000000, 0.871040220000000, 0.067100950000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.986876300000000, 0.117096930000000, 0.450665400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.986876300000000, 0.382903070000000, 0.049334600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.013123700000000, 0.617096930000000, 0.950665400000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.013123700000000, 0.882903070000000, 0.549334600000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.887038640000000, 0.128959780000000, 0.932899050000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.887038640000000, 0.371040220000000, 0.567100950000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.612961360000000, 0.628959780000000, 0.567100950000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.612961360000000, 0.871040220000000, 0.932899050000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.486876300000000, 0.117096930000000, 0.549334600000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.486876300000000, 0.382903070000000, 0.950665400000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178486712403197, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.092170581647608, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176352871967097 ] # c*unit_cell: lattice: - [ 5.602657960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.849448730000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.670449190000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.301028160000000, 0.750000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.198971840000000, 0.250000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.801028160000000, 0.750000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.698971840000000, 0.250000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.294641000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.205359000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.794641000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.705359000000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.513123700000000, 0.617096930000000, 0.049334600000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.513123700000000, 0.882903070000000, 0.450665400000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.387038640000000, 0.128959780000000, 0.067100950000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.387038640000000, 0.371040220000000, 0.432899050000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.112961360000000, 0.628959780000000, 0.432899050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.112961360000000, 0.871040220000000, 0.067100950000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.986876300000000, 0.117096930000000, 0.450665400000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.986876300000000, 0.382903070000000, 0.049334600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.013123700000000, 0.617096930000000, 0.950665400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.013123700000000, 0.882903070000000, 0.549334600000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.887038640000000, 0.128959780000000, 0.932899050000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.887038640000000, 0.371040220000000, 0.567100950000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.612961360000000, 0.628959780000000, 0.567100950000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.612961360000000, 0.871040220000000, 0.932899050000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.486876300000000, 0.117096930000000, 0.549334600000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.486876300000000, 0.382903070000000, 0.950665400000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 11.205315920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.849448730000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.340898380000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.150514080000000, 0.750000000000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.650514080000000, 0.750000000000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.150514080000000, 0.750000000000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.650514080000000, 0.750000000000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.099485920000000, 0.250000000000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.599485920000000, 0.250000000000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.099485920000000, 0.250000000000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.599485920000000, 0.250000000000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.400514080000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.900514080000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.400514080000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.900514080000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.349485920000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.849485920000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.349485920000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.849485920000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.125000000000000, 0.000000000000000, 0.147320500000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.625000000000000, 0.000000000000000, 0.147320500000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.125000000000000, 0.000000000000000, 0.647320500000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.625000000000000, 0.000000000000000, 0.647320500000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.125000000000000, 0.500000000000000, 0.102679500000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.625000000000000, 0.500000000000000, 0.102679500000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.125000000000000, 0.500000000000000, 0.602679500000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.625000000000000, 0.500000000000000, 0.602679500000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.375000000000000, 0.500000000000000, 0.397320500000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.875000000000000, 0.500000000000000, 0.397320500000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.375000000000000, 0.500000000000000, 0.897320500000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.875000000000000, 0.500000000000000, 0.897320500000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.375000000000000, 0.000000000000000, 0.352679500000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.875000000000000, 0.000000000000000, 0.352679500000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.375000000000000, 0.000000000000000, 0.852679500000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.875000000000000, 0.000000000000000, 0.852679500000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.256561850000000, 0.617096930000000, 0.024667300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.756561850000000, 0.617096930000000, 0.024667300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.256561850000000, 0.617096930000000, 0.524667300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.756561850000000, 0.617096930000000, 0.524667300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.256561850000000, 0.882903070000000, 0.225332700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.756561850000000, 0.882903070000000, 0.225332700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.256561850000000, 0.882903070000000, 0.725332700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.756561850000000, 0.882903070000000, 0.725332700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.193519320000000, 0.128959780000000, 0.033550475000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.693519320000000, 0.128959780000000, 0.033550475000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.193519320000000, 0.128959780000000, 0.533550475000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.693519320000000, 0.128959780000000, 0.533550475000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.193519320000000, 0.371040220000000, 0.216449525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.693519320000000, 0.371040220000000, 0.216449525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.193519320000000, 0.371040220000000, 0.716449525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.693519320000000, 0.371040220000000, 0.716449525000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.056480680000000, 0.628959780000000, 0.216449525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.556480680000000, 0.628959780000000, 0.216449525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.056480680000000, 0.628959780000000, 0.716449525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.556480680000000, 0.628959780000000, 0.716449525000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.056480680000000, 0.871040220000000, 0.033550475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.556480680000000, 0.871040220000000, 0.033550475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.056480680000000, 0.871040220000000, 0.533550475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.556480680000000, 0.871040220000000, 0.533550475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.493438150000000, 0.117096930000000, 0.225332700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.993438150000000, 0.117096930000000, 0.225332700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.493438150000000, 0.117096930000000, 0.725332700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.993438150000000, 0.117096930000000, 0.725332700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.493438150000000, 0.382903070000000, 0.024667300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.993438150000000, 0.382903070000000, 0.024667300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.493438150000000, 0.382903070000000, 0.524667300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.993438150000000, 0.382903070000000, 0.524667300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.006561850000000, 0.617096930000000, 0.475332700000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.506561850000000, 0.617096930000000, 0.475332700000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.006561850000000, 0.617096930000000, 0.975332700000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.506561850000000, 0.617096930000000, 0.975332700000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.006561850000000, 0.882903070000000, 0.274667300000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.506561850000000, 0.882903070000000, 0.274667300000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.006561850000000, 0.882903070000000, 0.774667300000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.506561850000000, 0.882903070000000, 0.774667300000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.443519320000000, 0.128959780000000, 0.466449525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.943519320000000, 0.128959780000000, 0.466449525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.443519320000000, 0.128959780000000, 0.966449525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.943519320000000, 0.128959780000000, 0.966449525000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.443519320000000, 0.371040220000000, 0.283550475000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.943519320000000, 0.371040220000000, 0.283550475000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.443519320000000, 0.371040220000000, 0.783550475000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.943519320000000, 0.371040220000000, 0.783550475000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.306480680000000, 0.628959780000000, 0.283550475000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.806480680000000, 0.628959780000000, 0.283550475000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.306480680000000, 0.628959780000000, 0.783550475000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.806480680000000, 0.628959780000000, 0.783550475000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.306480680000000, 0.871040220000000, 0.466449525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.806480680000000, 0.871040220000000, 0.466449525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.306480680000000, 0.871040220000000, 0.966449525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.806480680000000, 0.871040220000000, 0.966449525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.243438150000000, 0.117096930000000, 0.274667300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.743438150000000, 0.117096930000000, 0.274667300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.243438150000000, 0.117096930000000, 0.774667300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.743438150000000, 0.117096930000000, 0.774667300000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.243438150000000, 0.382903070000000, 0.475332700000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.743438150000000, 0.382903070000000, 0.475332700000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.243438150000000, 0.382903070000000, 0.975332700000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.743438150000000, 0.382903070000000, 0.975332700000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Pr) - [ 3.976876490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.769547050000000, 0.147889860000000 ] - [ 0.000000000000000, 0.262837890000000, 3.823174610000001 ]- # 2 (Pr) - [ 3.976876490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.769547050000000, -0.147889860000000 ] - [ 0.000000000000000, -0.262837890000000, 3.823174610000001 ]- # 3 (Pr) - [ 3.976876490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.769547050000000, -0.147889860000000 ] - [ 0.000000000000000, -0.262837890000000, 3.823174610000001 ]- # 4 (Pr) - [ 3.976876490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.769547050000000, 0.147889860000000 ] - [ 0.000000000000000, 0.262837890000000, 3.823174610000001 ]- # 5 (Bi) - [ 5.282209120000000, -0.220218110000000, 0.000000000000000 ] - [ 0.288424950000000, 4.526264410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.693964020000000 ]- # 6 (Bi) - [ 5.282209120000000, 0.220218110000000, 0.000000000000000 ] - [ -0.288424950000000, 4.526264410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.693964020000000 ]- # 7 (Bi) - [ 5.282209120000000, 0.220218110000000, 0.000000000000000 ] - [ -0.288424950000000, 4.526264410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.693964020000000 ]- # 8 (Bi) - [ 5.282209120000000, -0.220218110000000, 0.000000000000000 ] - [ 0.288424950000000, 4.526264410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.693964020000000 ]- # 9 (O) - 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