# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a7d9e41-1583-4572-821f-1e159534a18e/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 TlPAuSe3 / C2/m (12) / materials id 569287](https://mdr.nims.go.jp/datasets/ca3cbf67-2d21-4ff2-b5a4-3436ba07bcac) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.026947915000000, -3.562217040000000, -0.213810510000000 ] # a - [ 6.026947915000000, 3.562217040000000, -0.213810510000000 ] # b - [ -4.318204190000000, 0.000000000000000, 7.182212190000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.282797330000000, 0.282797330000000, 0.718568290000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.717202670000000, 0.717202670000000, 0.281431710000000 ] mass: 204.383300 - symbol: P # 3 coordinates: [ 0.036785640000000, 0.036785640000000, 0.154775220000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.963214360000000, 0.963214360000000, 0.845224780000000 ] mass: 30.973762 - symbol: Au # 5 coordinates: [ 0.776116790000000, 0.223883210000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.223883210000000, 0.776116790000000, 0.500000000000000 ] mass: 196.966569 - symbol: Se # 7 coordinates: [ 0.748081770000000, 0.748081770000000, 0.677759190000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.317875470000000, 0.802236150000000, 0.826409810000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.251918230000000, 0.251918230000000, 0.322240810000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.682124530000000, 0.197763850000000, 0.173590190000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.802236150000000, 0.317875470000000, 0.826409810000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.197763850000000, 0.682124530000000, 0.173590190000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.084768788942485, -0.140362025779316, 0.050966043596195 ] # a* - [ 0.084768788942485, 0.140362025779316, 0.050966043596195 ] # b* - [ 0.005047040526347, 0.000000000000000, 0.142267329969817 ] # c*unit_cell: lattice: - [ 12.053895830000000, 0.000000000000000, -0.427621020000000 ] # a - [ 0.000000000000000, 7.124434080000000, 0.000000000000000 ] # b - [ -4.318204190000000, 0.000000000000000, 7.182212190000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.282797330000000, 0.000000000000000, 0.718568290000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.217202670000000, 0.500000000000000, 0.281431710000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.782797330000000, 0.500000000000000, 0.718568290000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.717202670000000, 0.000000000000000, 0.281431710000000 ] mass: 204.383300 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.536785640000000, 0.500000000000000, 0.154775220000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.963214360000000, 0.000000000000000, 0.845224780000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.036785640000000, 0.000000000000000, 0.154775220000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.463214360000000, 0.500000000000000, 0.845224780000000 ] mass: 30.973762 reduced_to: 6 - symbol: Au # 9 coordinates: [ 0.500000000000000, 0.723883210000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.776116790000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.223883210000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.276116790000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.748081770000000, 0.000000000000000, 0.677759190000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.560055810000000, 0.242180340000000, 0.826409810000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.751918230000000, 0.500000000000000, 0.322240810000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.939944190000000, 0.257819660000000, 0.173590190000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.060055810000000, 0.257819660000000, 0.826409810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.439944190000000, 0.242180340000000, 0.173590190000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.248081770000000, 0.500000000000000, 0.677759190000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.060055810000000, 0.742180340000000, 0.826409810000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.251918230000000, 0.000000000000000, 0.322240810000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.439944190000000, 0.757819660000000, 0.173590190000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.560055810000000, 0.757819660000000, 0.826409810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.939944190000000, 0.742180340000000, 0.173590190000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 12.053895830000000, 0.000000000000000, -0.427621020000000 ] # a - [ 0.000000000000000, 14.248868160000001, 0.000000000000000 ] # b - [ -8.636408380000001, 0.000000000000000, 14.364424380000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.282797330000000, 0.000000000000000, 0.359284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.282797330000000, 0.500000000000000, 0.359284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.282797330000000, 0.000000000000000, 0.859284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.282797330000000, 0.500000000000000, 0.859284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.217202670000000, 0.250000000000000, 0.140715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.217202670000000, 0.750000000000000, 0.140715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.217202670000000, 0.250000000000000, 0.640715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.217202670000000, 0.750000000000000, 0.640715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.782797330000000, 0.250000000000000, 0.359284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 10 coordinates: [ 0.782797330000000, 0.750000000000000, 0.359284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 11 coordinates: [ 0.782797330000000, 0.250000000000000, 0.859284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 12 coordinates: [ 0.782797330000000, 0.750000000000000, 0.859284145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 13 coordinates: [ 0.717202670000000, 0.000000000000000, 0.140715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 14 coordinates: [ 0.717202670000000, 0.500000000000000, 0.140715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 15 coordinates: [ 0.717202670000000, 0.000000000000000, 0.640715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 16 coordinates: [ 0.717202670000000, 0.500000000000000, 0.640715855000000 ] mass: 204.383300 reduced_to: 5 - symbol: P # 17 coordinates: [ 0.536785640000000, 0.250000000000000, 0.077387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.536785640000000, 0.750000000000000, 0.077387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.536785640000000, 0.250000000000000, 0.577387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.536785640000000, 0.750000000000000, 0.577387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.963214360000000, 0.000000000000000, 0.422612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.963214360000000, 0.500000000000000, 0.422612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.963214360000000, 0.000000000000000, 0.922612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.963214360000000, 0.500000000000000, 0.922612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.036785640000000, 0.000000000000000, 0.077387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 26 coordinates: [ 0.036785640000000, 0.500000000000000, 0.077387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 27 coordinates: [ 0.036785640000000, 0.000000000000000, 0.577387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 28 coordinates: [ 0.036785640000000, 0.500000000000000, 0.577387610000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 29 coordinates: [ 0.463214360000000, 0.250000000000000, 0.422612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.463214360000000, 0.750000000000000, 0.422612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 31 coordinates: [ 0.463214360000000, 0.250000000000000, 0.922612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 32 coordinates: [ 0.463214360000000, 0.750000000000000, 0.922612390000000 ] mass: 30.973762 reduced_to: 21 - symbol: Au # 33 coordinates: [ 0.500000000000000, 0.361941605000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.500000000000000, 0.861941605000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 35 coordinates: [ 0.500000000000000, 0.361941605000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 36 coordinates: [ 0.500000000000000, 0.861941605000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 37 coordinates: [ 0.000000000000000, 0.388058395000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 38 coordinates: [ 0.000000000000000, 0.888058395000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.000000000000000, 0.388058395000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 40 coordinates: [ 0.000000000000000, 0.888058395000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 41 coordinates: [ 0.000000000000000, 0.111941605000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 42 coordinates: [ 0.000000000000000, 0.611941605000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 43 coordinates: [ 0.000000000000000, 0.111941605000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 44 coordinates: [ 0.000000000000000, 0.611941605000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 45 coordinates: [ 0.500000000000000, 0.138058395000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 46 coordinates: [ 0.500000000000000, 0.638058395000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 47 coordinates: [ 0.500000000000000, 0.138058395000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 48 coordinates: [ 0.500000000000000, 0.638058395000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.748081770000000, 0.000000000000000, 0.338879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.748081770000000, 0.500000000000000, 0.338879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.748081770000000, 0.000000000000000, 0.838879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.748081770000000, 0.500000000000000, 0.838879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.560055810000000, 0.121090170000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.560055810000000, 0.621090170000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.560055810000000, 0.121090170000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.560055810000000, 0.621090170000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.751918230000000, 0.250000000000000, 0.161120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.751918230000000, 0.750000000000000, 0.161120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.751918230000000, 0.250000000000000, 0.661120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.751918230000000, 0.750000000000000, 0.661120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.939944190000000, 0.128909830000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.939944190000000, 0.628909830000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.939944190000000, 0.128909830000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.939944190000000, 0.628909830000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.060055810000000, 0.128909830000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.060055810000000, 0.628909830000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.060055810000000, 0.128909830000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.060055810000000, 0.628909830000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.439944190000000, 0.121090170000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.439944190000000, 0.621090170000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.439944190000000, 0.121090170000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.439944190000000, 0.621090170000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.248081770000000, 0.250000000000000, 0.338879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.248081770000000, 0.750000000000000, 0.338879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.248081770000000, 0.250000000000000, 0.838879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.248081770000000, 0.750000000000000, 0.838879595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.060055810000000, 0.371090170000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.060055810000000, 0.871090170000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 79 coordinates: [ 0.060055810000000, 0.371090170000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 80 coordinates: [ 0.060055810000000, 0.871090170000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 81 coordinates: [ 0.251918230000000, 0.000000000000000, 0.161120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 82 coordinates: [ 0.251918230000000, 0.500000000000000, 0.161120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 83 coordinates: [ 0.251918230000000, 0.000000000000000, 0.661120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 84 coordinates: [ 0.251918230000000, 0.500000000000000, 0.661120405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 85 coordinates: [ 0.439944190000000, 0.378909830000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.439944190000000, 0.878909830000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 87 coordinates: [ 0.439944190000000, 0.378909830000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 88 coordinates: [ 0.439944190000000, 0.878909830000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 89 coordinates: [ 0.560055810000000, 0.378909830000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.560055810000000, 0.878909830000000, 0.413204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 91 coordinates: [ 0.560055810000000, 0.378909830000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 92 coordinates: [ 0.560055810000000, 0.878909830000000, 0.913204905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 93 coordinates: [ 0.939944190000000, 0.371090170000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.939944190000000, 0.871090170000000, 0.086795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 95 coordinates: [ 0.939944190000000, 0.371090170000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 96 coordinates: [ 0.939944190000000, 0.871090170000000, 0.586795095000000 ] mass: 78.960000 reduced_to: 69born_effective_charge:- # 1 (Tl) - [ 2.354676190000000, -0.000000000000000, -0.101529900000000 ] - [ 0.000000000000000, 2.521312330000000, 0.000000000000000 ] - [ -0.100500020000000, -0.000000000000000, 1.905542000000000 ]- # 2 (Tl) - [ 2.354676190000000, -0.000000000000000, -0.101529900000000 ] - [ 0.000000000000000, 2.521312330000000, 0.000000000000000 ] - [ -0.100500020000000, -0.000000000000000, 1.905542000000000 ]- # 3 (P) - [ 2.503332530000000, 0.000000000000000, 1.001943250000000 ] - [ -0.000000000000000, 1.666374900000000, -0.000000000000000 ] - [ -0.056483760000000, -0.000000000000000, 1.640563600000000 ]- # 4 (P) - [ 2.503332530000000, 0.000000000000000, 1.001943250000000 ] - [ -0.000000000000000, 1.666374900000001, -0.000000000000000 ] - [ -0.056483760000000, -0.000000000000000, 1.640563600000000 ]- # 5 (Au) - [ 0.287900220000000, -0.000000000000000, -0.428346960000000 ] - [ -0.000000000000000, 0.094201720000000, 0.000000000000000 ] - [ -0.210055610000000, 0.000000000000000, 0.856642450000000 ]- # 6 (Au) - [ 0.287900220000000, -0.000000000000000, -0.428346960000000 ] - [ -0.000000000000000, 0.094201720000000, 0.000000000000000 ] - [ -0.210055610000000, 0.000000000000000, 0.856642450000000 ]- # 7 (Se) - [ -2.258452870000000, -0.000000000000000, -0.699889580000000 ] - [ 0.000000000000000, -0.378051130000000, 0.000000000000000 ] - [ -0.247650500000000, -0.000000000000000, -2.136326850000000 ]- # 8 (Se) - [ -1.443728040000000, 0.197981270000000, 0.113911590000000 ] - [ 0.588318090000000, -1.951918910000000, 0.088647170000000 ] - [ 0.307344950000000, -0.134585260000000, -1.133210600000000 ]- # 9 (Se) - [ -2.258452870000000, -0.000000000000000, -0.699889580000000 ] - [ 0.000000000000000, -0.378051130000000, 0.000000000000000 ] - [ -0.247650500000000, -0.000000000000000, -2.136326850000000 ]- # 10 (Se) - [ -1.443728040000000, 0.197981270000000, 0.113911590000000 ] - [ 0.588318090000000, -1.951918910000001, 0.088647170000000 ] - [ 0.307344950000000, -0.134585260000000, -1.133210600000000 ]- # 11 (Se) - [ -1.443728040000000, -0.197981270000000, 0.113911590000000 ] - [ -0.588318090000000, -1.951918910000001, -0.088647170000000 ] - [ 0.307344950000000, 0.134585260000000, -1.133210600000000 ]- # 12 (Se) - [ -1.443728040000000, -0.197981270000000, 0.113911590000000 ] - [ -0.588318090000000, -1.951918910000001, -0.088647170000000 ] - [ 0.307344950000000, 0.134585260000000, -1.133210600000000 ]dielectric_constant: - [ 11.652509390000001, 0.000000000000000, 0.014911320000000 ] - [ 0.000000000000000, 12.451814150000001, 0.000000000000000 ] - 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