# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f361f90-5444-41c9-8ef3-b44f8acb382c/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 Rb2Cd(PSe3)2 / P2_1/c (14) / materials id 541897](https://mdr.nims.go.jp/datasets/d1468ff3-0185-450a-bbb7-bab6b7702d63) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.614995350000000, 0.000000000000000, -0.027086210000000 ] # a - [ 0.000000000000000, 12.506316730000000, 0.000000000000000 ] # b - [ -5.545223140000000, 0.000000000000000, 7.714688250000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Rb # 3 coordinates: [ 0.725323260000000, 0.820355650000000, 0.980600820000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.274676740000000, 0.320355650000000, 0.519399180000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.274676740000000, 0.179644350000000, 0.019399180000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.725323260000000, 0.679644350000000, 0.480600820000000 ] mass: 85.467800 - symbol: Se # 7 coordinates: [ 0.236950140000000, 0.818009040000000, 0.450144390000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.763049860000000, 0.318009040000000, 0.049855610000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.763049860000000, 0.181990960000000, 0.549855610000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.236950140000000, 0.681990960000000, 0.950144390000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.038476050000000, 0.074626240000000, 0.235367650000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.961523950000000, 0.574626240000000, 0.264632350000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.961523950000000, 0.925373760000000, 0.764632350000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.038476050000000, 0.425373760000000, 0.735367650000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.526368500000000, 0.573549090000000, 0.744416470000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.473631500000000, 0.073549090000000, 0.755583530000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.473631500000000, 0.426450910000000, 0.255583530000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.526368500000000, 0.926450910000000, 0.244416470000000 ] mass: 78.960000 - symbol: P # 19 coordinates: [ 0.347383990000000, 0.959337940000000, 0.373932930000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.652616010000000, 0.459337940000000, 0.126067070000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.652616010000000, 0.040662060000000, 0.626067070000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.347383990000000, 0.540662060000000, 0.873932930000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.151617927450133, 0.000000000000000, 0.108981103641527 ] # a* - [ 0.000000000000000, 0.079959593347033, 0.000000000000000 ] # b* - [ 0.000532329355328, 0.000000000000000, 0.130005497637480 ] # c*unit_cell: lattice: - [ 6.614995350000000, 0.000000000000000, -0.027086210000000 ] # a - [ 0.000000000000000, 12.506316730000000, 0.000000000000000 ] # b - [ -5.545223140000000, 0.000000000000000, 7.714688250000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.725323260000000, 0.820355650000000, 0.980600820000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.274676740000000, 0.320355650000000, 0.519399180000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.274676740000000, 0.179644350000000, 0.019399180000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.725323260000000, 0.679644350000000, 0.480600820000000 ] mass: 85.467800 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.236950140000000, 0.818009040000000, 0.450144390000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.763049860000000, 0.318009040000000, 0.049855610000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.763049860000000, 0.181990960000000, 0.549855610000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.236950140000000, 0.681990960000000, 0.950144390000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.038476050000000, 0.074626240000000, 0.235367650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.961523950000000, 0.574626240000000, 0.264632350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.961523950000000, 0.925373760000000, 0.764632350000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.038476050000000, 0.425373760000000, 0.735367650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.526368500000000, 0.573549090000000, 0.744416470000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.473631500000000, 0.073549090000000, 0.755583530000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.473631500000000, 0.426450910000000, 0.255583530000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.526368500000000, 0.926450910000000, 0.244416470000000 ] mass: 78.960000 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.347383990000000, 0.959337940000000, 0.373932930000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.652616010000000, 0.459337940000000, 0.126067070000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.652616010000000, 0.040662060000000, 0.626067070000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.347383990000000, 0.540662060000000, 0.873932930000000 ] mass: 30.973762 reduced_to: 22supercell: lattice: - [ 13.229990700000000, 0.000000000000000, -0.054172420000000 ] # a - [ 0.000000000000000, 12.506316730000000, 0.000000000000000 ] # b - [ -11.090446280000000, 0.000000000000000, 15.429376500000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.362661630000000, 0.820355650000000, 0.490300410000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.862661630000000, 0.820355650000000, 0.490300410000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.362661630000000, 0.820355650000000, 0.990300410000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.862661630000000, 0.820355650000000, 0.990300410000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.137338370000000, 0.320355650000000, 0.259699590000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.637338370000000, 0.320355650000000, 0.259699590000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.137338370000000, 0.320355650000000, 0.759699590000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.637338370000000, 0.320355650000000, 0.759699590000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.137338370000000, 0.179644350000000, 0.009699590000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.637338370000000, 0.179644350000000, 0.009699590000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.137338370000000, 0.179644350000000, 0.509699590000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.637338370000000, 0.179644350000000, 0.509699590000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.362661630000000, 0.679644350000000, 0.240300410000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.862661630000000, 0.679644350000000, 0.240300410000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.362661630000000, 0.679644350000000, 0.740300410000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.862661630000000, 0.679644350000000, 0.740300410000000 ] mass: 85.467800 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.118475070000000, 0.818009040000000, 0.225072195000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.618475070000000, 0.818009040000000, 0.225072195000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.118475070000000, 0.818009040000000, 0.725072195000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.618475070000000, 0.818009040000000, 0.725072195000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.381524930000000, 0.318009040000000, 0.024927805000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.881524930000000, 0.318009040000000, 0.024927805000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.381524930000000, 0.318009040000000, 0.524927805000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.881524930000000, 0.318009040000000, 0.524927805000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.381524930000000, 0.181990960000000, 0.274927805000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.881524930000000, 0.181990960000000, 0.274927805000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.381524930000000, 0.181990960000000, 0.774927805000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.881524930000000, 0.181990960000000, 0.774927805000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.118475070000000, 0.681990960000000, 0.475072195000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.618475070000000, 0.681990960000000, 0.475072195000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.118475070000000, 0.681990960000000, 0.975072195000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.618475070000000, 0.681990960000000, 0.975072195000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.019238025000000, 0.074626240000000, 0.117683825000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.519238025000000, 0.074626240000000, 0.117683825000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.019238025000000, 0.074626240000000, 0.617683825000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.519238025000000, 0.074626240000000, 0.617683825000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.480761975000000, 0.574626240000000, 0.132316175000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.980761975000000, 0.574626240000000, 0.132316175000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.480761975000000, 0.574626240000000, 0.632316175000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.980761975000000, 0.574626240000000, 0.632316175000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.480761975000000, 0.925373760000000, 0.382316175000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.980761975000000, 0.925373760000000, 0.382316175000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.480761975000000, 0.925373760000000, 0.882316175000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.980761975000000, 0.925373760000000, 0.882316175000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.019238025000000, 0.425373760000000, 0.367683825000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.519238025000000, 0.425373760000000, 0.367683825000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.019238025000000, 0.425373760000000, 0.867683825000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.519238025000000, 0.425373760000000, 0.867683825000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.263184250000000, 0.573549090000000, 0.372208235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.763184250000000, 0.573549090000000, 0.372208235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.263184250000000, 0.573549090000000, 0.872208235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.763184250000000, 0.573549090000000, 0.872208235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.236815750000000, 0.073549090000000, 0.377791765000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.736815750000000, 0.073549090000000, 0.377791765000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.236815750000000, 0.073549090000000, 0.877791765000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.736815750000000, 0.073549090000000, 0.877791765000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.236815750000000, 0.426450910000000, 0.127791765000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.736815750000000, 0.426450910000000, 0.127791765000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.236815750000000, 0.426450910000000, 0.627791765000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.736815750000000, 0.426450910000000, 0.627791765000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.263184250000000, 0.926450910000000, 0.122208235000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.763184250000000, 0.926450910000000, 0.122208235000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.263184250000000, 0.926450910000000, 0.622208235000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.763184250000000, 0.926450910000000, 0.622208235000000 ] mass: 78.960000 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.173691995000000, 0.959337940000000, 0.186966465000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.673691995000000, 0.959337940000000, 0.186966465000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.173691995000000, 0.959337940000000, 0.686966465000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.673691995000000, 0.959337940000000, 0.686966465000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.326308005000000, 0.459337940000000, 0.063033535000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.826308005000000, 0.459337940000000, 0.063033535000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.326308005000000, 0.459337940000000, 0.563033535000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.826308005000000, 0.459337940000000, 0.563033535000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 81 coordinates: [ 0.326308005000000, 0.040662060000000, 0.313033535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.826308005000000, 0.040662060000000, 0.313033535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.326308005000000, 0.040662060000000, 0.813033535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.826308005000000, 0.040662060000000, 0.813033535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.173691995000000, 0.540662060000000, 0.436966465000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.673691995000000, 0.540662060000000, 0.436966465000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.173691995000000, 0.540662060000000, 0.936966465000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.673691995000000, 0.540662060000000, 0.936966465000000 ] mass: 30.973762 reduced_to: 85born_effective_charge:- # 1 (Cd) - [ 3.586345820000000, 0.121025660000000, 0.108462370000000 ] - [ -0.074178890000000, 1.294070760000000, 0.132736750000000 ] - [ -0.181425970000000, 0.297831040000000, 1.695152700000000 ]- # 2 (Cd) - [ 3.586345820000000, -0.121025660000000, 0.108462370000000 ] - [ 0.074178890000000, 1.294070760000000, -0.132736750000000 ] - [ -0.181425970000000, -0.297831040000000, 1.695152700000000 ]- # 3 (Rb) - [ 1.308267940000000, 0.154861860000000, -0.061152990000000 ] - [ 0.103585710000000, 1.487465620000000, 0.011822570000000 ] - [ -0.079020620000000, -0.012416090000000, 1.382319160000000 ]- # 4 (Rb) - [ 1.308267940000000, -0.154861860000000, -0.061152990000000 ] - [ -0.103585710000000, 1.487465620000000, -0.011822570000000 ] - [ -0.079020620000000, 0.012416090000000, 1.382319160000000 ]- # 5 (Rb) - [ 1.308267940000000, 0.154861860000000, -0.061152990000000 ] - [ 0.103585710000000, 1.487465620000000, 0.011822570000000 ] - [ -0.079020620000000, -0.012416090000000, 1.382319160000000 ]- # 6 (Rb) - [ 1.308267940000000, -0.154861860000000, -0.061152990000000 ] - [ -0.103585710000000, 1.487465620000000, -0.011822570000000 ] - [ -0.079020620000000, 0.012416090000000, 1.382319160000000 ]- # 7 (Se) - [ -1.969468570000000, -0.444409030000000, 0.194961580000000 ] - [ -0.356401380000000, -1.958409640000000, 0.312046210000000 ] - [ 0.115930940000000, -0.099376900000000, -0.648309500000000 ]- # 8 (Se) - [ -1.969468570000000, 0.444409030000000, 0.194961580000000 ] - [ 0.356401380000000, -1.958409640000000, -0.312046210000000 ] - [ 0.115930940000000, 0.099376900000000, -0.648309500000000 ]- # 9 (Se) - [ -1.969468570000000, -0.444409030000000, 0.194961580000000 ] - [ -0.356401380000000, -1.958409640000000, 0.312046210000000 ] - [ 0.115930940000000, -0.099376900000000, -0.648309500000000 ]- # 10 (Se) - [ -1.969468570000000, 0.444409030000000, 0.194961580000000 ] - [ 0.356401380000000, -1.958409640000000, -0.312046210000000 ] - [ 0.115930940000000, 0.099376900000000, -0.648309500000000 ]- # 11 (Se) - [ -1.958593070000000, 0.148481610000000, -0.172440270000000 ] - [ 0.151656870000000, -0.758590130000000, 0.309745780000000 ] - [ -0.153506590000000, 0.361948490000000, -1.232108700000000 ]- # 12 (Se) - [ -1.958593070000000, -0.148481610000000, -0.172440270000000 ] - [ -0.151656870000000, -0.758590130000000, -0.309745780000000 ] - [ -0.153506590000000, -0.361948490000000, -1.232108700000000 ]- # 13 (Se) - [ -1.958593070000000, 0.148481610000000, -0.172440270000000 ] - [ 0.151656870000000, -0.758590130000000, 0.309745780000000 ] - [ -0.153506590000000, 0.361948490000000, -1.232108700000000 ]- # 14 (Se) - [ -1.958593070000000, -0.148481610000000, -0.172440270000000 ] - [ -0.151656870000000, -0.758590130000000, -0.309745780000000 ] - [ -0.153506590000000, -0.361948490000000, -1.232108700000000 ]- # 15 (Se) - 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