# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61c5271d-9f69-4d99-80f1-d915983480bc/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 / P2_1/c (14) / materials id 756241](https://mdr.nims.go.jp/datasets/99e83f08-8e87-49dc-803e-9e848796def3) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.868152170000000, 0.000000000000000, 0.050815280000000 ] # a - [ 0.000000000000000, 5.640741870000000, 0.000000000000000 ] # b - [ -1.083684660000000, 0.000000000000000, 7.863185070000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.137114790000000, 0.732075350000000, 0.892707170000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.137114790000000, 0.767924650000000, 0.392707170000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.862885210000000, 0.232075350000000, 0.607292830000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.862885210000000, 0.267924650000000, 0.107292830000000 ] mass: 140.907650 - symbol: Bi # 5 coordinates: [ 0.339146800000000, 0.227066280000000, 0.684691280000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.339146800000000, 0.272933720000000, 0.184691280000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.660853200000000, 0.727066280000000, 0.815308720000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.660853200000000, 0.772933720000000, 0.315308720000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.422387860000000, 0.900341980000000, 0.815621320000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.330211020000000, 0.390446560000000, 0.929143990000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.422387860000000, 0.599658020000000, 0.315621320000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.157594710000000, 0.493148520000000, 0.621113920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.330211020000000, 0.109553440000000, 0.429143990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.157594710000000, 0.006851480000000, 0.121113920000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.114791330000000, 0.006497530000000, 0.664368250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.885208670000000, 0.506497530000000, 0.835631750000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.114791330000000, 0.493502470000000, 0.164368250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.885208670000000, 0.993502470000000, 0.335631750000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.842405290000000, 0.993148520000000, 0.878886080000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.669788980000000, 0.890446560000000, 0.570856010000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.842405290000000, 0.506851480000000, 0.378886080000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.577612140000000, 0.400341980000000, 0.684378680000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.669788980000000, 0.609553440000000, 0.070856010000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.577612140000000, 0.099658020000000, 0.184378680000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.126981621119444, 0.000000000000000, 0.017500292017046 ] # a* - [ 0.000000000000000, 0.177281645401724, 0.000000000000000 ] # b* - [ -0.000820609787840, 0.000000000000000, 0.127061834214347 ] # c*unit_cell: lattice: - [ 7.868152170000000, 0.000000000000000, 0.050815280000000 ] # a - [ 0.000000000000000, 5.640741870000000, 0.000000000000000 ] # b - [ -1.083684660000000, 0.000000000000000, 7.863185070000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.137114790000000, 0.732075350000000, 0.892707170000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.137114790000000, 0.767924650000000, 0.392707170000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.862885210000000, 0.232075350000000, 0.607292830000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.862885210000000, 0.267924650000000, 0.107292830000000 ] mass: 140.907650 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.339146800000000, 0.227066280000000, 0.684691280000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.339146800000000, 0.272933720000000, 0.184691280000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.660853200000000, 0.727066280000000, 0.815308720000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.660853200000000, 0.772933720000000, 0.315308720000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.422387860000000, 0.900341980000000, 0.815621320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.330211020000000, 0.390446560000000, 0.929143990000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.422387860000000, 0.599658020000000, 0.315621320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.157594710000000, 0.493148520000000, 0.621113920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.330211020000000, 0.109553440000000, 0.429143990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.157594710000000, 0.006851480000000, 0.121113920000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.114791330000000, 0.006497530000000, 0.664368250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.885208670000000, 0.506497530000000, 0.835631750000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.114791330000000, 0.493502470000000, 0.164368250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.885208670000000, 0.993502470000000, 0.335631750000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.842405290000000, 0.993148520000000, 0.878886080000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.669788980000000, 0.890446560000000, 0.570856010000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.842405290000000, 0.506851480000000, 0.378886080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.577612140000000, 0.400341980000000, 0.684378680000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.669788980000000, 0.609553440000000, 0.070856010000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.577612140000000, 0.099658020000000, 0.184378680000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 15.736304340000000, 0.000000000000000, 0.101630560000000 ] # a - [ 0.000000000000000, 11.281483740000001, 0.000000000000000 ] # b - [ -1.083684660000000, 0.000000000000000, 7.863185070000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.068557395000000, 0.366037675000000, 0.892707170000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.568557395000000, 0.366037675000000, 0.892707170000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.068557395000000, 0.866037675000000, 0.892707170000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.568557395000000, 0.866037675000000, 0.892707170000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.068557395000000, 0.383962325000000, 0.392707170000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.568557395000000, 0.383962325000000, 0.392707170000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.068557395000000, 0.883962325000000, 0.392707170000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.568557395000000, 0.883962325000000, 0.392707170000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.431442605000000, 0.116037675000000, 0.607292830000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.931442605000000, 0.116037675000000, 0.607292830000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.431442605000000, 0.616037675000000, 0.607292830000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.931442605000000, 0.616037675000000, 0.607292830000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.431442605000000, 0.133962325000000, 0.107292830000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.931442605000000, 0.133962325000000, 0.107292830000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.431442605000000, 0.633962325000000, 0.107292830000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.931442605000000, 0.633962325000000, 0.107292830000000 ] mass: 140.907650 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.169573400000000, 0.113533140000000, 0.684691280000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.669573400000000, 0.113533140000000, 0.684691280000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.169573400000000, 0.613533140000000, 0.684691280000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.669573400000000, 0.613533140000000, 0.684691280000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.169573400000000, 0.136466860000000, 0.184691280000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.669573400000000, 0.136466860000000, 0.184691280000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.169573400000000, 0.636466860000000, 0.184691280000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.669573400000000, 0.636466860000000, 0.184691280000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.330426600000000, 0.363533140000000, 0.815308720000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.830426600000000, 0.363533140000000, 0.815308720000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.330426600000000, 0.863533140000000, 0.815308720000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.830426600000000, 0.863533140000000, 0.815308720000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.330426600000000, 0.386466860000000, 0.315308720000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.830426600000000, 0.386466860000000, 0.315308720000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.330426600000000, 0.886466860000000, 0.315308720000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.830426600000000, 0.886466860000000, 0.315308720000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.211193930000000, 0.450170990000000, 0.815621320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.711193930000000, 0.450170990000000, 0.815621320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.211193930000000, 0.950170990000000, 0.815621320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.711193930000000, 0.950170990000000, 0.815621320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.165105510000000, 0.195223280000000, 0.929143990000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.665105510000000, 0.195223280000000, 0.929143990000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.165105510000000, 0.695223280000000, 0.929143990000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.665105510000000, 0.695223280000000, 0.929143990000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.211193930000000, 0.299829010000000, 0.315621320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.711193930000000, 0.299829010000000, 0.315621320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.211193930000000, 0.799829010000000, 0.315621320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.711193930000000, 0.799829010000000, 0.315621320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.078797355000000, 0.246574260000000, 0.621113920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.578797355000000, 0.246574260000000, 0.621113920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.078797355000000, 0.746574260000000, 0.621113920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.578797355000000, 0.746574260000000, 0.621113920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.165105510000000, 0.054776720000000, 0.429143990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.665105510000000, 0.054776720000000, 0.429143990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.165105510000000, 0.554776720000000, 0.429143990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.665105510000000, 0.554776720000000, 0.429143990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.078797355000000, 0.003425740000000, 0.121113920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.578797355000000, 0.003425740000000, 0.121113920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.078797355000000, 0.503425740000000, 0.121113920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.578797355000000, 0.503425740000000, 0.121113920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.057395665000000, 0.003248765000000, 0.664368250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.557395665000000, 0.003248765000000, 0.664368250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.057395665000000, 0.503248765000000, 0.664368250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.557395665000000, 0.503248765000000, 0.664368250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.442604335000000, 0.253248765000000, 0.835631750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.942604335000000, 0.253248765000000, 0.835631750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.442604335000000, 0.753248765000000, 0.835631750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.942604335000000, 0.753248765000000, 0.835631750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.057395665000000, 0.246751235000000, 0.164368250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.557395665000000, 0.246751235000000, 0.164368250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.057395665000000, 0.746751235000000, 0.164368250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.557395665000000, 0.746751235000000, 0.164368250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.442604335000000, 0.496751235000000, 0.335631750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.942604335000000, 0.496751235000000, 0.335631750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.442604335000000, 0.996751235000000, 0.335631750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.942604335000000, 0.996751235000000, 0.335631750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.421202645000000, 0.496574260000000, 0.878886080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.921202645000000, 0.496574260000000, 0.878886080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.421202645000000, 0.996574260000000, 0.878886080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.921202645000000, 0.996574260000000, 0.878886080000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.334894490000000, 0.445223280000000, 0.570856010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.834894490000000, 0.445223280000000, 0.570856010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.334894490000000, 0.945223280000000, 0.570856010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.834894490000000, 0.945223280000000, 0.570856010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.421202645000000, 0.253425740000000, 0.378886080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.921202645000000, 0.253425740000000, 0.378886080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.421202645000000, 0.753425740000000, 0.378886080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.921202645000000, 0.753425740000000, 0.378886080000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.288806070000000, 0.200170990000000, 0.684378680000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.788806070000000, 0.200170990000000, 0.684378680000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.288806070000000, 0.700170990000000, 0.684378680000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.788806070000000, 0.700170990000000, 0.684378680000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.334894490000000, 0.304776720000000, 0.070856010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.834894490000000, 0.304776720000000, 0.070856010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.334894490000000, 0.804776720000000, 0.070856010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.834894490000000, 0.804776720000000, 0.070856010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.288806070000000, 0.049829010000000, 0.184378680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.788806070000000, 0.049829010000000, 0.184378680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.288806070000000, 0.549829010000000, 0.184378680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.788806070000000, 0.549829010000000, 0.184378680000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Pr) - [ 4.246121670000000, 0.400918400000000, -0.006273270000000 ] - [ -0.061881440000000, 4.474790710000000, 0.106084700000000 ] - [ 0.019088610000000, -0.153876120000000, 3.958048730000000 ]- # 2 (Pr) - [ 4.246121670000000, -0.400918400000000, -0.006273270000000 ] - [ 0.061881440000000, 4.474790710000000, -0.106084700000000 ] - [ 0.019088610000000, 0.153876120000000, 3.958048730000001 ]- # 3 (Pr) - [ 4.246121670000000, -0.400918400000000, -0.006273270000000 ] - [ 0.061881440000000, 4.474790710000000, -0.106084700000000 ] - [ 0.019088610000000, 0.153876120000000, 3.958048730000001 ]- # 4 (Pr) - [ 4.246121670000000, 0.400918400000000, -0.006273270000000 ] - [ -0.061881440000000, 4.474790710000000, 0.106084700000000 ] - [ 0.019088610000000, -0.153876120000000, 3.958048730000001 ]- # 5 (Bi) - [ 4.586746910000000, -0.608631870000000, 0.124097980000000 ] - [ 0.583633250000000, 5.028770050000000, -0.409822530000000 ] - [ -0.060672550000000, 1.111746130000000, 5.416119860000000 ]- # 6 (Bi) - [ 4.586746910000000, 0.608631870000000, 0.124097980000000 ] - [ -0.583633250000000, 5.028770050000000, 0.409822530000000 ] - [ -0.060672550000000, -1.111746130000000, 5.416119860000000 ]- # 7 (Bi) - [ 4.586746910000000, 0.608631870000000, 0.124097980000000 ] - [ -0.583633250000000, 5.028770050000000, 0.409822530000000 ] - [ -0.060672550000000, -1.111746130000000, 5.416119860000000 ]- # 8 (Bi) - [ 4.586746910000000, -0.608631870000000, 0.124097980000000 ] - [ 0.583633250000000, 5.028770050000000, -0.409822530000000 ] - [ -0.060672550000000, 1.111746130000000, 5.416119860000000 ]- # 9 (O) - [ -2.549191340000000, 0.743187710000000, 0.087835400000000 ] - [ 0.458873050000000, -2.392278750000000, 0.435436780000000 ] - [ 0.109800790000000, 0.512244020000000, -1.475471270000000 ]- # 10 (O) - [ -1.433492390000000, 0.441575790000000, 0.227118790000000 ] - [ 0.384874700000000, -2.136607550000000, 0.142136810000000 ] - [ 0.182312970000000, 0.017475260000000, -3.061577940000000 ]- # 11 (O) - [ -2.549191340000000, -0.743187710000000, 0.087835400000000 ] - [ -0.458873050000000, -2.392278750000000, -0.435436780000000 ] - [ 0.109800790000000, -0.512244020000000, -1.475471270000000 ]- # 12 (O) - [ -1.961009990000000, 0.297919770000000, -0.155117450000000 ] - [ 0.282746360000000, -2.518859810000000, 0.441947470000000 ] - [ -0.189684570000000, 0.379754520000000, -2.615589180000000 ]- # 13 (O) - [ -1.433492390000000, -0.441575790000000, 0.227118790000000 ] - [ -0.384874700000000, -2.136607550000000, -0.142136810000000 ] - [ 0.182312970000000, -0.017475260000000, -3.061577940000001 ]- # 14 (O) - 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