# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5747faa-55ce-42cd-8bb9-677a8741af0b/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 CdBiClO2 / P2_1/m (11) / materials id 550553](https://mdr.nims.go.jp/datasets/c9a4a6b8-b226-4d79-810b-f94208a94fd5) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.060418890000000, 0.000000000000000, -0.090868240000000 ] # a - [ 0.000000000000000, 4.177621040000000, 0.000000000000000 ] # b - [ -1.158777530000000, 0.000000000000000, 7.456144410000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.156075160000000, 0.250000000000000, 0.899755480000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.843924840000000, 0.750000000000000, 0.100244520000000 ] mass: 112.411000 - symbol: O # 3 coordinates: [ 0.011758500000000, 0.750000000000000, 0.855377190000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.988241500000000, 0.250000000000000, 0.144622810000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.952339460000000, 0.250000000000000, 0.592584870000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.047660540000000, 0.750000000000000, 0.407415130000000 ] mass: 15.999400 - symbol: Cl # 7 coordinates: [ 0.463737110000000, 0.750000000000000, 0.192529100000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.536262890000000, 0.250000000000000, 0.807470900000000 ] mass: 35.453000 - symbol: Bi # 9 coordinates: [ 0.805555970000000, 0.750000000000000, 0.597564930000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.194444030000000, 0.250000000000000, 0.402435070000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.165390490599428, 0.000000000000000, 0.025703738238393 ] # a* - [ 0.000000000000000, 0.239370682602652, 0.000000000000000 ] # b* - [ 0.002015618524415, 0.000000000000000, 0.134430826220430 ] # c*unit_cell: lattice: - [ 6.060418890000000, 0.000000000000000, -0.090868240000000 ] # a - [ 0.000000000000000, 4.177621040000000, 0.000000000000000 ] # b - [ -1.158777530000000, 0.000000000000000, 7.456144410000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.156075160000000, 0.250000000000000, 0.899755480000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.843924840000000, 0.750000000000000, 0.100244520000000 ] mass: 112.411000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.011758500000000, 0.750000000000000, 0.855377190000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.988241500000000, 0.250000000000000, 0.144622810000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.952339460000000, 0.250000000000000, 0.592584870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.047660540000000, 0.750000000000000, 0.407415130000000 ] mass: 15.999400 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.463737110000000, 0.750000000000000, 0.192529100000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.536262890000000, 0.250000000000000, 0.807470900000000 ] mass: 35.453000 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.805555970000000, 0.750000000000000, 0.597564930000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.194444030000000, 0.250000000000000, 0.402435070000000 ] mass: 208.980400 reduced_to: 10supercell: lattice: - [ 12.120837780000000, 0.000000000000000, -0.181736480000000 ] # a - [ 0.000000000000000, 12.532863120000000, 0.000000000000000 ] # b - [ -2.317555060000000, 0.000000000000000, 14.912288820000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.078037580000000, 0.083333333333333, 0.449877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.578037580000000, 0.083333333333333, 0.449877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.078037580000000, 0.416666666666667, 0.449877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.578037580000000, 0.416666666666667, 0.449877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.078037580000000, 0.750000000000000, 0.449877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.578037580000000, 0.750000000000000, 0.449877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.078037580000000, 0.083333333333333, 0.949877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.578037580000000, 0.083333333333333, 0.949877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.078037580000000, 0.416666666666667, 0.949877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.578037580000000, 0.416666666666667, 0.949877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.078037580000000, 0.750000000000000, 0.949877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.578037580000000, 0.750000000000000, 0.949877740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.421962420000000, 0.250000000000000, 0.050122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.921962420000000, 0.250000000000000, 0.050122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.421962420000000, 0.583333333333333, 0.050122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.921962420000000, 0.583333333333333, 0.050122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.421962420000000, 0.916666666666667, 0.050122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 18 coordinates: [ 0.921962420000000, 0.916666666666667, 0.050122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 19 coordinates: [ 0.421962420000000, 0.250000000000000, 0.550122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 20 coordinates: [ 0.921962420000000, 0.250000000000000, 0.550122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 21 coordinates: [ 0.421962420000000, 0.583333333333333, 0.550122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 22 coordinates: [ 0.921962420000000, 0.583333333333333, 0.550122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 23 coordinates: [ 0.421962420000000, 0.916666666666667, 0.550122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 24 coordinates: [ 0.921962420000000, 0.916666666666667, 0.550122260000000 ] mass: 112.411000 reduced_to: 13 - symbol: O # 25 coordinates: [ 0.005879250000000, 0.250000000000000, 0.427688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.505879250000000, 0.250000000000000, 0.427688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.005879250000000, 0.583333333333333, 0.427688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.505879250000000, 0.583333333333333, 0.427688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.005879250000000, 0.916666666666667, 0.427688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.505879250000000, 0.916666666666667, 0.427688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.005879250000000, 0.250000000000000, 0.927688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.505879250000000, 0.250000000000000, 0.927688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.005879250000000, 0.583333333333333, 0.927688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.505879250000000, 0.583333333333333, 0.927688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.005879250000000, 0.916666666666667, 0.927688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.505879250000000, 0.916666666666667, 0.927688595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.494120750000000, 0.083333333333333, 0.072311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.994120750000000, 0.083333333333333, 0.072311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.494120750000000, 0.416666666666667, 0.072311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.994120750000000, 0.416666666666667, 0.072311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.494120750000000, 0.750000000000000, 0.072311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.994120750000000, 0.750000000000000, 0.072311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.494120750000000, 0.083333333333333, 0.572311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.994120750000000, 0.083333333333333, 0.572311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.494120750000000, 0.416666666666667, 0.572311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.994120750000000, 0.416666666666667, 0.572311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.494120750000000, 0.750000000000000, 0.572311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.994120750000000, 0.750000000000000, 0.572311405000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.476169730000000, 0.083333333333333, 0.296292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.976169730000000, 0.083333333333333, 0.296292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.476169730000000, 0.416666666666667, 0.296292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.976169730000000, 0.416666666666667, 0.296292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.476169730000000, 0.750000000000000, 0.296292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.976169730000000, 0.750000000000000, 0.296292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.476169730000000, 0.083333333333333, 0.796292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.976169730000000, 0.083333333333333, 0.796292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.476169730000000, 0.416666666666667, 0.796292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.976169730000000, 0.416666666666667, 0.796292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.476169730000000, 0.750000000000000, 0.796292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.976169730000000, 0.750000000000000, 0.796292435000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.023830270000000, 0.250000000000000, 0.203707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.523830270000000, 0.250000000000000, 0.203707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.023830270000000, 0.583333333333333, 0.203707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.523830270000000, 0.583333333333333, 0.203707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.023830270000000, 0.916666666666667, 0.203707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.523830270000000, 0.916666666666667, 0.203707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.023830270000000, 0.250000000000000, 0.703707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.523830270000000, 0.250000000000000, 0.703707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.023830270000000, 0.583333333333333, 0.703707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.523830270000000, 0.583333333333333, 0.703707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.023830270000000, 0.916666666666667, 0.703707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.523830270000000, 0.916666666666667, 0.703707565000000 ] mass: 15.999400 reduced_to: 61 - symbol: Cl # 73 coordinates: [ 0.231868555000000, 0.250000000000000, 0.096264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.731868555000000, 0.250000000000000, 0.096264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.231868555000000, 0.583333333333333, 0.096264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.731868555000000, 0.583333333333333, 0.096264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.231868555000000, 0.916666666666667, 0.096264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.731868555000000, 0.916666666666667, 0.096264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.231868555000000, 0.250000000000000, 0.596264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.731868555000000, 0.250000000000000, 0.596264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.231868555000000, 0.583333333333333, 0.596264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.731868555000000, 0.583333333333333, 0.596264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.231868555000000, 0.916666666666667, 0.596264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.731868555000000, 0.916666666666667, 0.596264550000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.268131445000000, 0.083333333333333, 0.403735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.768131445000000, 0.083333333333333, 0.403735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.268131445000000, 0.416666666666667, 0.403735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.768131445000000, 0.416666666666667, 0.403735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.268131445000000, 0.750000000000000, 0.403735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.768131445000000, 0.750000000000000, 0.403735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.268131445000000, 0.083333333333333, 0.903735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 92 coordinates: [ 0.768131445000000, 0.083333333333333, 0.903735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 93 coordinates: [ 0.268131445000000, 0.416666666666667, 0.903735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.768131445000000, 0.416666666666667, 0.903735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.268131445000000, 0.750000000000000, 0.903735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.768131445000000, 0.750000000000000, 0.903735450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Bi # 97 coordinates: [ 0.402777985000000, 0.250000000000000, 0.298782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.902777985000000, 0.250000000000000, 0.298782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.402777985000000, 0.583333333333333, 0.298782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.902777985000000, 0.583333333333333, 0.298782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.402777985000000, 0.916666666666667, 0.298782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.902777985000000, 0.916666666666667, 0.298782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.402777985000000, 0.250000000000000, 0.798782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 104 coordinates: [ 0.902777985000000, 0.250000000000000, 0.798782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 105 coordinates: [ 0.402777985000000, 0.583333333333333, 0.798782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 106 coordinates: [ 0.902777985000000, 0.583333333333333, 0.798782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 107 coordinates: [ 0.402777985000000, 0.916666666666667, 0.798782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 108 coordinates: [ 0.902777985000000, 0.916666666666667, 0.798782465000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 109 coordinates: [ 0.097222015000000, 0.083333333333333, 0.201217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 110 coordinates: [ 0.597222015000000, 0.083333333333333, 0.201217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 111 coordinates: [ 0.097222015000000, 0.416666666666667, 0.201217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 112 coordinates: [ 0.597222015000000, 0.416666666666667, 0.201217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 113 coordinates: [ 0.097222015000000, 0.750000000000000, 0.201217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 114 coordinates: [ 0.597222015000000, 0.750000000000000, 0.201217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 115 coordinates: [ 0.097222015000000, 0.083333333333333, 0.701217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 116 coordinates: [ 0.597222015000000, 0.083333333333333, 0.701217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 117 coordinates: [ 0.097222015000000, 0.416666666666667, 0.701217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 118 coordinates: [ 0.597222015000000, 0.416666666666667, 0.701217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 119 coordinates: [ 0.097222015000000, 0.750000000000000, 0.701217535000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 120 coordinates: [ 0.597222015000000, 0.750000000000000, 0.701217535000000 ] mass: 208.980400 reduced_to: 109born_effective_charge:- # 1 (Cd) - [ 2.431502810000000, 0.000000000000000, -0.125181140000000 ] - [ 0.000000000000000, 2.343084190000000, 0.000000000000000 ] - [ -0.198683560000000, 0.000000000000000, 2.601651150000000 ]- # 2 (Cd) - [ 2.431502810000000, 0.000000000000000, -0.125181140000000 ] - [ 0.000000000000000, 2.343084190000000, 0.000000000000000 ] - [ -0.198683560000000, 0.000000000000000, 2.601651150000000 ]- # 3 (O) - [ -1.558296670000000, 0.000000000000000, -0.290003830000000 ] - [ 0.000000000000000, -2.112277570000000, 0.000000000000000 ] - [ -0.486111170000000, 0.000000000000000, -3.042108060000000 ]- # 4 (O) - [ -1.558296670000000, 0.000000000000000, -0.290003830000000 ] - [ 0.000000000000000, -2.112277570000000, 0.000000000000000 ] - [ -0.486111170000000, 0.000000000000000, -3.042108060000000 ]- # 5 (O) - [ -1.945361670000000, 0.000000000000000, 0.564008530000000 ] - [ 0.000000000000000, -3.897903960000000, 0.000000000000000 ] - [ 0.990033900000000, 0.000000000000000, -1.900597830000000 ]- # 6 (O) - [ -1.945361670000000, 0.000000000000000, 0.564008530000000 ] - [ 0.000000000000000, -3.897903960000000, 0.000000000000000 ] - [ 0.990033900000000, 0.000000000000000, -1.900597830000000 ]- # 7 (Cl) - [ -1.926453000000000, 0.000000000000000, 0.269089150000000 ] - [ 0.000000000000000, -1.183907000000000, 0.000000000000000 ] - [ 0.138418010000000, 0.000000000000000, -1.509458620000000 ]- # 8 (Cl) - [ -1.926453000000000, 0.000000000000000, 0.269089150000000 ] - [ 0.000000000000000, -1.183907000000000, 0.000000000000000 ] - [ 0.138418010000000, 0.000000000000000, -1.509458620000000 ]- # 9 (Bi) - [ 2.998608530000000, 0.000000000000000, -0.417912700000000 ] - 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