# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/963aae36-b886-40a6-a1bb-fcd2bebeefbf/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 Nb2Pd3Se8 / Pbam (55) / materials id 504898](https://mdr.nims.go.jp/datasets/9077a07e-3a2a-4a60-a2f0-34b12d917fe1) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 10.686110330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.056721570000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.549285660000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.793097770000000, 0.881684210000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 2 coordinates: [ 0.206902230000000, 0.118315790000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 3 coordinates: [ 0.293097770000000, 0.618315790000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.706902230000000, 0.381684210000000, 0.500000000000000 ] mass: 92.906380 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 7 coordinates: [ 0.628947980000000, 0.780073260000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 8 coordinates: [ 0.371052020000000, 0.219926740000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 9 coordinates: [ 0.128947980000000, 0.719926740000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.871052020000000, 0.280073260000000, 0.000000000000000 ] mass: 106.420000 - symbol: Se # 11 coordinates: [ 0.771215900000000, 0.008016130000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.228784100000000, 0.991983870000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.271215900000000, 0.491983870000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.728784100000000, 0.508016130000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.963108870000000, 0.841429230000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.036891130000000, 0.158570770000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.463108870000000, 0.658570770000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.536891130000000, 0.341429230000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.758683730000000, 0.713201030000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.241316270000000, 0.286798970000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.258683730000000, 0.786798970000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.741316270000000, 0.213201030000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.552566890000000, 0.879928360000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.447433110000000, 0.120071640000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.052566890000000, 0.620071640000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.947433110000000, 0.379928360000000, 0.500000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.093579419369517, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066415520493682, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.281746834657428 ] # c*unit_cell: lattice: - [ 10.686110330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.056721570000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.549285660000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.793097770000000, 0.881684210000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.206902230000000, 0.118315790000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.293097770000000, 0.618315790000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.706902230000000, 0.381684210000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 6 - symbol: Pd # 7 coordinates: [ 0.628947980000000, 0.780073260000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 7 - symbol: Pd # 8 coordinates: [ 0.371052020000000, 0.219926740000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 8 - symbol: Pd # 9 coordinates: [ 0.128947980000000, 0.719926740000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.871052020000000, 0.280073260000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.771215900000000, 0.008016130000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.228784100000000, 0.991983870000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.271215900000000, 0.491983870000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.728784100000000, 0.508016130000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.963108870000000, 0.841429230000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.036891130000000, 0.158570770000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.463108870000000, 0.658570770000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.536891130000000, 0.341429230000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.758683730000000, 0.713201030000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.241316270000000, 0.286798970000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.258683730000000, 0.786798970000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.741316270000000, 0.213201030000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.552566890000000, 0.879928360000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.447433110000000, 0.120071640000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.052566890000000, 0.620071640000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.947433110000000, 0.379928360000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 26supercell: lattice: - [ 10.686110330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.056721570000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.647856980000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.793097770000000, 0.881684210000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.793097770000000, 0.881684210000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 3 coordinates: [ 0.793097770000000, 0.881684210000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 4 coordinates: [ 0.206902230000000, 0.118315790000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.206902230000000, 0.118315790000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 6 coordinates: [ 0.206902230000000, 0.118315790000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 7 coordinates: [ 0.293097770000000, 0.618315790000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.293097770000000, 0.618315790000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 9 coordinates: [ 0.293097770000000, 0.618315790000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 10 coordinates: [ 0.706902230000000, 0.381684210000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.706902230000000, 0.381684210000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 12 coordinates: [ 0.706902230000000, 0.381684210000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 10 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 16 - symbol: Pd # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 16 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 16 - symbol: Pd # 19 coordinates: [ 0.628947980000000, 0.780073260000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 19 - symbol: Pd # 20 coordinates: [ 0.628947980000000, 0.780073260000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 19 - symbol: Pd # 21 coordinates: [ 0.628947980000000, 0.780073260000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 19 - symbol: Pd # 22 coordinates: [ 0.371052020000000, 0.219926740000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 22 - symbol: Pd # 23 coordinates: [ 0.371052020000000, 0.219926740000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 22 - symbol: Pd # 24 coordinates: [ 0.371052020000000, 0.219926740000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 22 - symbol: Pd # 25 coordinates: [ 0.128947980000000, 0.719926740000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 26 coordinates: [ 0.128947980000000, 0.719926740000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 27 coordinates: [ 0.128947980000000, 0.719926740000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 28 coordinates: [ 0.871052020000000, 0.280073260000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 28 - symbol: Pd # 29 coordinates: [ 0.871052020000000, 0.280073260000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 28 - symbol: Pd # 30 coordinates: [ 0.871052020000000, 0.280073260000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 28 - symbol: Se # 31 coordinates: [ 0.771215900000000, 0.008016130000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.771215900000000, 0.008016130000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.771215900000000, 0.008016130000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.228784100000000, 0.991983870000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.228784100000000, 0.991983870000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 36 coordinates: [ 0.228784100000000, 0.991983870000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 37 coordinates: [ 0.271215900000000, 0.491983870000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.271215900000000, 0.491983870000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.271215900000000, 0.491983870000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.728784100000000, 0.508016130000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.728784100000000, 0.508016130000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 42 coordinates: [ 0.728784100000000, 0.508016130000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 43 coordinates: [ 0.963108870000000, 0.841429230000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.963108870000000, 0.841429230000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.963108870000000, 0.841429230000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.036891130000000, 0.158570770000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.036891130000000, 0.158570770000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 48 coordinates: [ 0.036891130000000, 0.158570770000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 49 coordinates: [ 0.463108870000000, 0.658570770000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.463108870000000, 0.658570770000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.463108870000000, 0.658570770000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.536891130000000, 0.341429230000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.536891130000000, 0.341429230000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 54 coordinates: [ 0.536891130000000, 0.341429230000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 55 coordinates: [ 0.758683730000000, 0.713201030000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.758683730000000, 0.713201030000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.758683730000000, 0.713201030000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.241316270000000, 0.286798970000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.241316270000000, 0.286798970000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 60 coordinates: [ 0.241316270000000, 0.286798970000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 61 coordinates: [ 0.258683730000000, 0.786798970000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.258683730000000, 0.786798970000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.258683730000000, 0.786798970000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.741316270000000, 0.213201030000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.741316270000000, 0.213201030000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.741316270000000, 0.213201030000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.552566890000000, 0.879928360000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.552566890000000, 0.879928360000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.552566890000000, 0.879928360000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.447433110000000, 0.120071640000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.447433110000000, 0.120071640000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 72 coordinates: [ 0.447433110000000, 0.120071640000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 73 coordinates: [ 0.052566890000000, 0.620071640000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.052566890000000, 0.620071640000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.052566890000000, 0.620071640000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.947433110000000, 0.379928360000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.947433110000000, 0.379928360000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.947433110000000, 0.379928360000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 76born_effective_charge:- # 1 (Nb) - [ 2.188009000000000, 1.494579980000000, 0.000000000000000 ] - [ 1.421169850000000, 2.185401590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.861831880000000 ]- # 2 (Nb) - [ 2.188009000000000, 1.494579980000000, 0.000000000000000 ] - [ 1.421169850000000, 2.185401590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.861831880000000 ]- # 3 (Nb) - [ 2.188009000000000, -1.494579980000000, 0.000000000000000 ] - [ -1.421169850000000, 2.185401590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.861831880000000 ]- # 4 (Nb) - [ 2.188009000000000, -1.494579980000000, 0.000000000000000 ] - [ -1.421169850000000, 2.185401590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.861831880000000 ]- # 5 (Pd) - [ -1.965031430000000, 0.030588540000000, 0.000000000000000 ] - [ 0.472206400000000, -0.711025280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.925703190000000 ]- # 6 (Pd) - [ -1.965031430000000, -0.030588540000000, 0.000000000000000 ] - [ -0.472206400000000, -0.711025280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.925703190000000 ]- # 7 (Pd) - [ -0.903005090000000, -0.086815490000000, 0.000000000000000 ] - [ -0.250482530000000, -0.797091380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.591469090000000 ]- # 8 (Pd) - [ -0.903005090000000, -0.086815490000000, 0.000000000000000 ] - [ -0.250482530000000, -0.797091380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.591469090000000 ]- # 9 (Pd) - [ -0.903005090000000, 0.086815490000000, 0.000000000000000 ] - [ 0.250482530000000, -0.797091380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.591469090000000 ]- # 10 (Pd) - [ -0.903005090000000, 0.086815490000000, 0.000000000000000 ] - [ 0.250482530000000, -0.797091380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.591469090000000 ]- # 11 (Se) - [ -0.211431050000000, -0.252218680000000, 0.000000000000000 ] - [ -0.761885780000000, -0.765305570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.589985990000000 ]- # 12 (Se) - [ -0.211431050000000, -0.252218680000000, 0.000000000000000 ] - [ -0.761885780000000, -0.765305570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.589985990000000 ]- # 13 (Se) - [ -0.211431050000000, 0.252218680000000, 0.000000000000000 ] - [ 0.761885780000000, -0.765305570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.589985990000000 ]- # 14 (Se) - [ -0.211431050000000, 0.252218680000000, 0.000000000000000 ] - [ 0.761885780000000, -0.765305570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.589985990000000 ]- # 15 (Se) - [ 0.255074640000000, -0.018996400000000, 0.000000000000000 ] - [ 0.509981700000000, -0.111593520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.750320410000000 ]- # 16 (Se) - [ 0.255074640000000, -0.018996400000000, 0.000000000000000 ] - [ 0.509981700000000, -0.111593520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.750320410000000 ]- # 17 (Se) - [ 0.255074640000000, 0.018996400000000, 0.000000000000000 ] - [ -0.509981700000000, -0.111593520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.750320410000000 ]- # 18 (Se) - [ 0.255074640000000, 0.018996400000000, 0.000000000000000 ] - [ -0.509981700000000, -0.111593520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.750320410000000 ]- # 19 (Se) - [ 0.562468350000000, -0.470665520000000, 0.000000000000000 ] - [ -0.312562300000000, 0.007272400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.169695140000000 ]- # 20 (Se) - [ 0.562468350000000, -0.470665520000000, 0.000000000000000 ] - [ -0.312562300000000, 0.007272400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.169695140000000 ]- # 21 (Se) - [ 0.562468350000000, 0.470665520000000, 0.000000000000000 ] - [ 0.312562300000000, 0.007272400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.169695140000000 ]- # 22 (Se) - 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