# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8463f1ab-e4aa-4986-9f71-894e98fa1833/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 SrI2 / Pbca (61) / materials id 23181](https://mdr.nims.go.jp/datasets/5fb4ba11-b3d0-4f38-a441-cb0979abaff3) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.832813000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.090115559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.194318220000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.223800240000000, 0.109490170000000, 0.551565530000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.723800240000000, 0.390509830000000, 0.448434470000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.276199760000000, 0.890509830000000, 0.051565530000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.776199760000000, 0.609490170000000, 0.948434470000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.776199760000000, 0.890509830000000, 0.448434470000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.276199760000000, 0.609490170000000, 0.551565530000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.723800240000000, 0.109490170000000, 0.948434470000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.223800240000000, 0.390509830000000, 0.051565530000000 ] mass: 87.620000 - symbol: I # 9 coordinates: [ 0.335910010000000, 0.200442800000000, 0.896805670000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.835910010000000, 0.299557200000000, 0.103194330000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.164089990000000, 0.799557200000000, 0.396805670000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.664089990000000, 0.700442800000000, 0.603194330000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.664089990000000, 0.799557200000000, 0.103194330000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.164089990000000, 0.700442800000000, 0.896805670000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.835910010000000, 0.200442800000000, 0.603194330000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.335910010000000, 0.299557200000000, 0.396805670000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.493931580000000, 0.964887700000000, 0.730259430000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.993931580000000, 0.535112300000000, 0.269740570000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.006068420000000, 0.035112300000000, 0.230259430000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.506068420000000, 0.464887700000000, 0.769740570000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.506068420000000, 0.035112300000000, 0.269740570000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.006068420000000, 0.464887700000000, 0.730259430000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.993931580000000, 0.964887700000000, 0.769740570000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.493931580000000, 0.535112300000000, 0.230259430000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.127668054886539, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066268544864609, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122035778102843 ] # c*unit_cell: lattice: - [ 7.832813000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.090115559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.194318220000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.223800240000000, 0.109490170000000, 0.551565530000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.723800240000000, 0.390509830000000, 0.448434470000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.276199760000000, 0.890509830000000, 0.051565530000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.776199760000000, 0.609490170000000, 0.948434470000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.776199760000000, 0.890509830000000, 0.448434470000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.276199760000000, 0.609490170000000, 0.551565530000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.723800240000000, 0.109490170000000, 0.948434470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.223800240000000, 0.390509830000000, 0.051565530000000 ] mass: 87.620000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.335910010000000, 0.200442800000000, 0.896805670000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.835910010000000, 0.299557200000000, 0.103194330000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.164089990000000, 0.799557200000000, 0.396805670000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.664089990000000, 0.700442800000000, 0.603194330000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.664089990000000, 0.799557200000000, 0.103194330000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.164089990000000, 0.700442800000000, 0.896805670000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.835910010000000, 0.200442800000000, 0.603194330000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.335910010000000, 0.299557200000000, 0.396805670000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.493931580000000, 0.964887700000000, 0.730259430000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.993931580000000, 0.535112300000000, 0.269740570000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.006068420000000, 0.035112300000000, 0.230259430000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.506068420000000, 0.464887700000000, 0.769740570000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.506068420000000, 0.035112300000000, 0.269740570000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.006068420000000, 0.464887700000000, 0.730259430000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.993931580000000, 0.964887700000000, 0.769740570000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.493931580000000, 0.535112300000000, 0.230259430000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 15.665626000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.090115559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.388636439999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.111900120000000, 0.109490170000000, 0.275782765000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.611900120000000, 0.109490170000000, 0.275782765000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.111900120000000, 0.109490170000000, 0.775782765000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.611900120000000, 0.109490170000000, 0.775782765000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.361900120000000, 0.390509830000000, 0.224217235000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.861900120000000, 0.390509830000000, 0.224217235000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.361900120000000, 0.390509830000000, 0.724217235000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.861900120000000, 0.390509830000000, 0.724217235000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.138099880000000, 0.890509830000000, 0.025782765000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.638099880000000, 0.890509830000000, 0.025782765000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.138099880000000, 0.890509830000000, 0.525782765000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.638099880000000, 0.890509830000000, 0.525782765000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.388099880000000, 0.609490170000000, 0.474217235000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.888099880000000, 0.609490170000000, 0.474217235000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.388099880000000, 0.609490170000000, 0.974217235000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.888099880000000, 0.609490170000000, 0.974217235000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.388099880000000, 0.890509830000000, 0.224217235000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.888099880000000, 0.890509830000000, 0.224217235000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.388099880000000, 0.890509830000000, 0.724217235000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.888099880000000, 0.890509830000000, 0.724217235000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.138099880000000, 0.609490170000000, 0.275782765000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.638099880000000, 0.609490170000000, 0.275782765000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.138099880000000, 0.609490170000000, 0.775782765000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.638099880000000, 0.609490170000000, 0.775782765000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.361900120000000, 0.109490170000000, 0.474217235000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.861900120000000, 0.109490170000000, 0.474217235000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.361900120000000, 0.109490170000000, 0.974217235000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.861900120000000, 0.109490170000000, 0.974217235000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.111900120000000, 0.390509830000000, 0.025782765000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.611900120000000, 0.390509830000000, 0.025782765000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.111900120000000, 0.390509830000000, 0.525782765000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.611900120000000, 0.390509830000000, 0.525782765000000 ] mass: 87.620000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.167955005000000, 0.200442800000000, 0.448402835000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.667955005000000, 0.200442800000000, 0.448402835000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.167955005000000, 0.200442800000000, 0.948402835000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.667955005000000, 0.200442800000000, 0.948402835000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.417955005000000, 0.299557200000000, 0.051597165000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.917955005000000, 0.299557200000000, 0.051597165000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.417955005000000, 0.299557200000000, 0.551597165000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.917955005000000, 0.299557200000000, 0.551597165000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.082044995000000, 0.799557200000000, 0.198402835000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.582044995000000, 0.799557200000000, 0.198402835000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.082044995000000, 0.799557200000000, 0.698402835000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.582044995000000, 0.799557200000000, 0.698402835000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.332044995000000, 0.700442800000000, 0.301597165000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.832044995000000, 0.700442800000000, 0.301597165000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.332044995000000, 0.700442800000000, 0.801597165000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.832044995000000, 0.700442800000000, 0.801597165000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.332044995000000, 0.799557200000000, 0.051597165000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.832044995000000, 0.799557200000000, 0.051597165000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.332044995000000, 0.799557200000000, 0.551597165000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.832044995000000, 0.799557200000000, 0.551597165000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.082044995000000, 0.700442800000000, 0.448402835000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.582044995000000, 0.700442800000000, 0.448402835000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.082044995000000, 0.700442800000000, 0.948402835000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.582044995000000, 0.700442800000000, 0.948402835000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.417955005000000, 0.200442800000000, 0.301597165000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.917955005000000, 0.200442800000000, 0.301597165000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.417955005000000, 0.200442800000000, 0.801597165000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.917955005000000, 0.200442800000000, 0.801597165000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.167955005000000, 0.299557200000000, 0.198402835000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.667955005000000, 0.299557200000000, 0.198402835000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.167955005000000, 0.299557200000000, 0.698402835000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.667955005000000, 0.299557200000000, 0.698402835000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.246965790000000, 0.964887700000000, 0.365129715000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.746965790000000, 0.964887700000000, 0.365129715000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.246965790000000, 0.964887700000000, 0.865129715000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.746965790000000, 0.964887700000000, 0.865129715000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.496965790000000, 0.535112300000000, 0.134870285000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.996965790000000, 0.535112300000000, 0.134870285000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.496965790000000, 0.535112300000000, 0.634870285000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.996965790000000, 0.535112300000000, 0.634870285000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.003034210000000, 0.035112300000000, 0.115129715000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.503034210000000, 0.035112300000000, 0.115129715000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.003034210000000, 0.035112300000000, 0.615129715000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.503034210000000, 0.035112300000000, 0.615129715000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.253034210000000, 0.464887700000000, 0.384870285000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.753034210000000, 0.464887700000000, 0.384870285000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.253034210000000, 0.464887700000000, 0.884870285000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.753034210000000, 0.464887700000000, 0.884870285000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.253034210000000, 0.035112300000000, 0.134870285000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.753034210000000, 0.035112300000000, 0.134870285000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.253034210000000, 0.035112300000000, 0.634870285000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.753034210000000, 0.035112300000000, 0.634870285000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.003034210000000, 0.464887700000000, 0.365129715000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.503034210000000, 0.464887700000000, 0.365129715000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.003034210000000, 0.464887700000000, 0.865129715000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.503034210000000, 0.464887700000000, 0.865129715000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.496965790000000, 0.964887700000000, 0.384870285000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.996965790000000, 0.964887700000000, 0.384870285000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.496965790000000, 0.964887700000000, 0.884870285000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.996965790000000, 0.964887700000000, 0.884870285000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.246965790000000, 0.535112300000000, 0.115129715000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.746965790000000, 0.535112300000000, 0.115129715000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.246965790000000, 0.535112300000000, 0.615129715000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.746965790000000, 0.535112300000000, 0.615129715000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Sr) - [ 2.521149680000000, 0.063572240000000, 0.017209390000000 ] - [ -0.021901440000000, 2.499268960000000, 0.101389340000000 ] - [ -0.028557990000000, -0.028402730000000, 2.625722170000000 ]- # 2 (Sr) - [ 2.521149680000000, -0.063572240000000, -0.017209390000000 ] - [ 0.021901440000000, 2.499268960000000, 0.101389340000000 ] - [ 0.028557990000000, -0.028402730000000, 2.625722170000000 ]- # 3 (Sr) - [ 2.521149680000000, 0.063572240000000, -0.017209390000000 ] - [ -0.021901440000000, 2.499268960000000, -0.101389340000000 ] - [ 0.028557990000000, 0.028402730000000, 2.625722170000000 ]- # 4 (Sr) - [ 2.521149680000000, -0.063572240000000, 0.017209390000000 ] - [ 0.021901440000000, 2.499268960000000, -0.101389340000000 ] - [ -0.028557990000000, 0.028402730000000, 2.625722170000000 ]- # 5 (Sr) - [ 2.521149680000000, 0.063572240000000, 0.017209390000000 ] - [ -0.021901440000000, 2.499268960000000, 0.101389340000000 ] - [ -0.028557990000000, -0.028402730000000, 2.625722170000000 ]- # 6 (Sr) - [ 2.521149680000000, -0.063572240000000, -0.017209390000000 ] - [ 0.021901440000000, 2.499268960000000, 0.101389340000000 ] - [ 0.028557990000000, -0.028402730000000, 2.625722170000000 ]- # 7 (Sr) - [ 2.521149680000000, 0.063572240000000, -0.017209390000000 ] - [ -0.021901440000000, 2.499268960000000, -0.101389340000000 ] - [ 0.028557990000000, 0.028402730000000, 2.625722170000000 ]- # 8 (Sr) - [ 2.521149680000000, -0.063572240000000, 0.017209390000000 ] - [ 0.021901440000000, 2.499268960000000, -0.101389340000000 ] - [ -0.028557990000000, 0.028402730000000, 2.625722170000000 ]- # 9 (I) - [ -1.202508870000000, 0.253882920000000, -0.143555530000000 ] - [ 0.283587810000000, -1.444080340000000, -0.386982140000000 ] - [ -0.145868500000000, -0.397824500000000, -1.174331240000000 ]- # 10 (I) - [ -1.202508870000000, -0.253882920000000, 0.143555530000000 ] - [ -0.283587810000000, -1.444080340000000, -0.386982140000000 ] - [ 0.145868500000000, -0.397824500000000, -1.174331240000000 ]- # 11 (I) - [ -1.202508870000000, 0.253882920000000, 0.143555530000000 ] - [ 0.283587810000000, -1.444080340000000, 0.386982140000000 ] - [ 0.145868500000000, 0.397824500000000, -1.174331240000000 ]- # 12 (I) - [ -1.202508870000000, -0.253882920000000, -0.143555530000000 ] - [ -0.283587810000000, -1.444080340000000, 0.386982140000000 ] - [ -0.145868500000000, 0.397824500000000, -1.174331240000000 ]- # 13 (I) - [ -1.202508870000000, 0.253882920000000, -0.143555530000000 ] - [ 0.283587810000000, -1.444080340000000, -0.386982140000000 ] - [ -0.145868500000000, -0.397824500000000, -1.174331240000000 ]- # 14 (I) - 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