# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86da3f9a-9c42-47de-a487-16623318c922/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 Sr3InP3 / Pnma (62) / materials id 616026](https://mdr.nims.go.jp/datasets/402f0d83-92f8-4467-a3d5-7f9588fd798a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.824414559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.297738019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.627143439999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.641299320000000, 0.750000000000000, 0.504539500000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.776974690000000, 0.250000000000000, 0.296259100000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.858700680000000, 0.250000000000000, 0.004539500000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.141299320000000, 0.750000000000000, 0.995460500000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.923807970000000, 0.750000000000000, 0.605493590000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.358700680000000, 0.250000000000000, 0.495460500000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.723025310000000, 0.750000000000000, 0.796259100000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.423807970000000, 0.750000000000000, 0.894506410000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.576192030000000, 0.250000000000000, 0.105493590000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.076192030000000, 0.250000000000000, 0.394506410000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.276974690000000, 0.250000000000000, 0.203740900000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.223025310000000, 0.750000000000000, 0.703740900000000 ] mass: 87.620000 - symbol: In # 13 coordinates: [ 0.449250110000000, 0.750000000000000, 0.298950490000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.949250110000000, 0.750000000000000, 0.201049510000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.050749890000000, 0.250000000000000, 0.798950490000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.550749890000000, 0.250000000000000, 0.701049510000000 ] mass: 114.818000 - symbol: P # 17 coordinates: [ 0.259490250000000, 0.750000000000000, 0.371363280000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.591307700000000, 0.250000000000000, 0.885695030000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.091307700000000, 0.250000000000000, 0.614304970000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.408692300000000, 0.750000000000000, 0.114304970000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.240509750000000, 0.250000000000000, 0.871363280000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.549251090000000, 0.250000000000000, 0.357503610000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.450748910000000, 0.750000000000000, 0.642496390000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.950748910000000, 0.750000000000000, 0.857503610000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.049251090000000, 0.250000000000000, 0.142496390000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.759490250000000, 0.750000000000000, 0.128636720000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.908692300000000, 0.750000000000000, 0.385695030000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.740509750000000, 0.250000000000000, 0.628636720000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.077976269039138, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.232680539238639, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073382951049351 ] # c*unit_cell: lattice: - [ 12.824414559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.297738020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.627143439999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.641299320000000, 0.750000000000000, 0.504539500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.776974690000000, 0.250000000000000, 0.296259100000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.858700680000000, 0.250000000000000, 0.004539500000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.141299320000000, 0.750000000000000, 0.995460500000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.923807970000000, 0.750000000000000, 0.605493590000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.358700680000000, 0.250000000000000, 0.495460500000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.723025310000000, 0.750000000000000, 0.796259100000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.423807970000000, 0.750000000000000, 0.894506410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.576192030000000, 0.250000000000000, 0.105493590000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.076192030000000, 0.250000000000000, 0.394506410000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.276974690000000, 0.250000000000000, 0.203740900000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.223025310000000, 0.750000000000000, 0.703740900000000 ] mass: 87.620000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.449250110000000, 0.750000000000000, 0.298950490000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.949250110000000, 0.750000000000000, 0.201049510000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.050749890000000, 0.250000000000000, 0.798950490000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.550749890000000, 0.250000000000000, 0.701049510000000 ] mass: 114.818000 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.259490250000000, 0.750000000000000, 0.371363280000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.591307700000000, 0.250000000000000, 0.885695030000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.091307700000000, 0.250000000000000, 0.614304970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.408692300000000, 0.750000000000000, 0.114304970000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.240509750000000, 0.250000000000000, 0.871363280000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.549251090000000, 0.250000000000000, 0.357503610000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.450748910000000, 0.750000000000000, 0.642496390000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.950748910000000, 0.750000000000000, 0.857503610000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.049251090000000, 0.250000000000000, 0.142496390000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.759490250000000, 0.750000000000000, 0.128636720000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.908692300000000, 0.750000000000000, 0.385695030000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.740509750000000, 0.250000000000000, 0.628636720000000 ] mass: 30.973762 reduced_to: 28supercell: lattice: - [ 12.824414559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.893214059999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.627143439999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.641299320000000, 0.250000000000000, 0.504539500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.641299320000000, 0.583333333333333, 0.504539500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.641299320000000, 0.916666666666667, 0.504539500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.776974690000000, 0.083333333333333, 0.296259100000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.776974690000000, 0.416666666666667, 0.296259100000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.776974690000000, 0.750000000000000, 0.296259100000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.858700680000000, 0.083333333333333, 0.004539500000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.858700680000000, 0.416666666666667, 0.004539500000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.858700680000000, 0.750000000000000, 0.004539500000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.141299320000000, 0.250000000000000, 0.995460500000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.141299320000000, 0.583333333333333, 0.995460500000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.141299320000000, 0.916666666666667, 0.995460500000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 13 coordinates: [ 0.923807970000000, 0.250000000000000, 0.605493590000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.923807970000000, 0.583333333333333, 0.605493590000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.923807970000000, 0.916666666666667, 0.605493590000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.358700680000000, 0.083333333333333, 0.495460500000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.358700680000000, 0.416666666666667, 0.495460500000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 18 coordinates: [ 0.358700680000000, 0.750000000000000, 0.495460500000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 19 coordinates: [ 0.723025310000000, 0.250000000000000, 0.796259100000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.723025310000000, 0.583333333333333, 0.796259100000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.723025310000000, 0.916666666666667, 0.796259100000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.423807970000000, 0.250000000000000, 0.894506410000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.423807970000000, 0.583333333333333, 0.894506410000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 24 coordinates: [ 0.423807970000000, 0.916666666666667, 0.894506410000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 25 coordinates: [ 0.576192030000000, 0.083333333333333, 0.105493590000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.576192030000000, 0.416666666666667, 0.105493590000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.576192030000000, 0.750000000000000, 0.105493590000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.076192030000000, 0.083333333333333, 0.394506410000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.076192030000000, 0.416666666666667, 0.394506410000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 30 coordinates: [ 0.076192030000000, 0.750000000000000, 0.394506410000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 31 coordinates: [ 0.276974690000000, 0.083333333333333, 0.203740900000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.276974690000000, 0.416666666666667, 0.203740900000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.276974690000000, 0.750000000000000, 0.203740900000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 34 coordinates: [ 0.223025310000000, 0.250000000000000, 0.703740900000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.223025310000000, 0.583333333333333, 0.703740900000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 36 coordinates: [ 0.223025310000000, 0.916666666666667, 0.703740900000000 ] mass: 87.620000 reduced_to: 34 - symbol: In # 37 coordinates: [ 0.449250110000000, 0.250000000000000, 0.298950490000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.449250110000000, 0.583333333333333, 0.298950490000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.449250110000000, 0.916666666666667, 0.298950490000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.949250110000000, 0.250000000000000, 0.201049510000000 ] mass: 114.818000 reduced_to: 40 - symbol: In # 41 coordinates: [ 0.949250110000000, 0.583333333333333, 0.201049510000000 ] mass: 114.818000 reduced_to: 40 - symbol: In # 42 coordinates: [ 0.949250110000000, 0.916666666666667, 0.201049510000000 ] mass: 114.818000 reduced_to: 40 - symbol: In # 43 coordinates: [ 0.050749890000000, 0.083333333333333, 0.798950490000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.050749890000000, 0.416666666666667, 0.798950490000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 45 coordinates: [ 0.050749890000000, 0.750000000000000, 0.798950490000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 46 coordinates: [ 0.550749890000000, 0.083333333333333, 0.701049510000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 47 coordinates: [ 0.550749890000000, 0.416666666666667, 0.701049510000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 48 coordinates: [ 0.550749890000000, 0.750000000000000, 0.701049510000000 ] mass: 114.818000 reduced_to: 46 - symbol: P # 49 coordinates: [ 0.259490250000000, 0.250000000000000, 0.371363280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.259490250000000, 0.583333333333333, 0.371363280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.259490250000000, 0.916666666666667, 0.371363280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.591307700000000, 0.083333333333333, 0.885695030000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 53 coordinates: [ 0.591307700000000, 0.416666666666667, 0.885695030000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 54 coordinates: [ 0.591307700000000, 0.750000000000000, 0.885695030000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 55 coordinates: [ 0.091307700000000, 0.083333333333333, 0.614304970000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.091307700000000, 0.416666666666667, 0.614304970000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.091307700000000, 0.750000000000000, 0.614304970000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 58 coordinates: [ 0.408692300000000, 0.250000000000000, 0.114304970000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 59 coordinates: [ 0.408692300000000, 0.583333333333333, 0.114304970000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 60 coordinates: [ 0.408692300000000, 0.916666666666667, 0.114304970000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 61 coordinates: [ 0.240509750000000, 0.083333333333333, 0.871363280000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.240509750000000, 0.416666666666667, 0.871363280000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.240509750000000, 0.750000000000000, 0.871363280000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.549251090000000, 0.083333333333333, 0.357503610000000 ] mass: 30.973762 reduced_to: 64 - symbol: P # 65 coordinates: [ 0.549251090000000, 0.416666666666667, 0.357503610000000 ] mass: 30.973762 reduced_to: 64 - symbol: P # 66 coordinates: [ 0.549251090000000, 0.750000000000000, 0.357503610000000 ] mass: 30.973762 reduced_to: 64 - symbol: P # 67 coordinates: [ 0.450748910000000, 0.250000000000000, 0.642496390000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 68 coordinates: [ 0.450748910000000, 0.583333333333333, 0.642496390000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 69 coordinates: [ 0.450748910000000, 0.916666666666667, 0.642496390000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 70 coordinates: [ 0.950748910000000, 0.250000000000000, 0.857503610000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 71 coordinates: [ 0.950748910000000, 0.583333333333333, 0.857503610000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 72 coordinates: [ 0.950748910000000, 0.916666666666667, 0.857503610000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 73 coordinates: [ 0.049251090000000, 0.083333333333333, 0.142496390000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.049251090000000, 0.416666666666667, 0.142496390000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.049251090000000, 0.750000000000000, 0.142496390000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.759490250000000, 0.250000000000000, 0.128636720000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 77 coordinates: [ 0.759490250000000, 0.583333333333333, 0.128636720000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 78 coordinates: [ 0.759490250000000, 0.916666666666667, 0.128636720000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 79 coordinates: [ 0.908692300000000, 0.250000000000000, 0.385695030000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.908692300000000, 0.583333333333333, 0.385695030000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 81 coordinates: [ 0.908692300000000, 0.916666666666667, 0.385695030000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 82 coordinates: [ 0.740509750000000, 0.083333333333333, 0.628636720000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 83 coordinates: [ 0.740509750000000, 0.416666666666667, 0.628636720000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 84 coordinates: [ 0.740509750000000, 0.750000000000000, 0.628636720000000 ] mass: 30.973762 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 1.910462560000000, 0.000000000000000, 0.328658660000000 ] - [ 0.000000000000000, 2.664738000000000, 0.000000000000000 ] - [ -0.020427710000000, 0.000000000000000, 2.630518570000000 ]- # 2 (Sr) - [ 2.173050390000000, 0.000000000000000, -0.292753050000000 ] - [ 0.000000000000000, 2.445248880000000, 0.000000000000000 ] - [ 0.121515780000000, 0.000000000000000, 1.815486760000000 ]- # 3 (Sr) - [ 1.910462560000000, 0.000000000000000, -0.328658660000000 ] - [ 0.000000000000000, 2.664738000000000, 0.000000000000000 ] - [ 0.020427710000000, 0.000000000000000, 2.630518570000000 ]- # 4 (Sr) - [ 1.910462560000000, 0.000000000000000, -0.328658660000000 ] - [ 0.000000000000000, 2.664738000000000, 0.000000000000000 ] - [ 0.020427710000000, 0.000000000000000, 2.630518570000000 ]- # 5 (Sr) - [ 2.877545260000000, 0.000000000000000, 0.154512540000000 ] - [ 0.000000000000000, 2.412693280000000, 0.000000000000000 ] - [ 0.548747020000000, 0.000000000000000, 2.548821860000000 ]- # 6 (Sr) - [ 1.910462560000000, 0.000000000000000, 0.328658660000000 ] - [ 0.000000000000000, 2.664738000000000, 0.000000000000000 ] - [ -0.020427710000000, 0.000000000000000, 2.630518570000000 ]- # 7 (Sr) - [ 2.173050390000000, 0.000000000000000, 0.292753050000000 ] - [ 0.000000000000000, 2.445248880000000, 0.000000000000000 ] - [ -0.121515780000000, 0.000000000000000, 1.815486760000000 ]- # 8 (Sr) - [ 2.877545260000000, 0.000000000000000, -0.154512540000000 ] - [ 0.000000000000000, 2.412693280000000, 0.000000000000000 ] - [ -0.548747020000000, 0.000000000000000, 2.548821860000000 ]- # 9 (Sr) - [ 2.877545260000000, 0.000000000000000, -0.154512540000000 ] - [ 0.000000000000000, 2.412693280000000, 0.000000000000000 ] - [ -0.548747020000000, 0.000000000000000, 2.548821860000000 ]- # 10 (Sr) - [ 2.877545260000000, 0.000000000000000, 0.154512540000000 ] - [ 0.000000000000000, 2.412693280000000, 0.000000000000000 ] - [ 0.548747020000000, 0.000000000000000, 2.548821860000000 ]- # 11 (Sr) - [ 2.173050390000000, 0.000000000000000, 0.292753050000000 ] - [ 0.000000000000000, 2.445248880000000, 0.000000000000000 ] - 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