# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50662a48-136a-474e-8b58-a454f1421d2f/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 Sr(DyS2)2 / Pnma (62) / materials id 980666](https://mdr.nims.go.jp/datasets/1f4b9cea-d9d2-4107-ab65-9404ff73606c) ## 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: - [ 11.729965760000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.958196570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.178858130000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.745899880000000, 0.250000000000000, 0.160865410000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.754100120000000, 0.750000000000000, 0.660865410000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.245899880000000, 0.250000000000000, 0.339134590000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.254100120000000, 0.750000000000000, 0.839134590000000 ] mass: 87.620000 - symbol: Dy # 5 coordinates: [ 0.076511590000000, 0.250000000000000, 0.107473670000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.423488410000000, 0.750000000000000, 0.607473670000000 ] mass: 162.500000 - symbol: Dy # 7 coordinates: [ 0.576511590000000, 0.250000000000000, 0.392526330000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.923488410000000, 0.750000000000000, 0.892526330000000 ] mass: 162.500000 - symbol: Dy # 9 coordinates: [ 0.076461000000000, 0.250000000000000, 0.602332570000000 ] mass: 162.500000 - symbol: Dy # 10 coordinates: [ 0.423539000000000, 0.750000000000000, 0.102332570000000 ] mass: 162.500000 - symbol: Dy # 11 coordinates: [ 0.576461000000000, 0.250000000000000, 0.897667430000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.923539000000000, 0.750000000000000, 0.397667430000000 ] mass: 162.500000 - symbol: S # 13 coordinates: [ 0.483922290000000, 0.250000000000000, 0.216747930000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.016077710000000, 0.750000000000000, 0.716747930000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.983922290000000, 0.250000000000000, 0.283252070000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.516077710000000, 0.750000000000000, 0.783252070000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.364574040000000, 0.250000000000000, 0.976832080000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.135425960000000, 0.750000000000000, 0.476832080000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.864574040000000, 0.250000000000000, 0.523167920000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.635425960000000, 0.750000000000000, 0.023167920000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.288369440000000, 0.250000000000000, 0.678055600000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.211630560000000, 0.750000000000000, 0.178055600000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.788369440000000, 0.250000000000000, 0.821944400000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.711630560000000, 0.750000000000000, 0.321944400000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.080714630000000, 0.250000000000000, 0.918278300000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.419285370000000, 0.750000000000000, 0.418278300000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.580714630000000, 0.250000000000000, 0.581721700000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.919285370000000, 0.750000000000000, 0.081721700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.085251740751884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252640307856161, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070527541134231 ] # c*unit_cell: lattice: - [ 11.729965760000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.958196570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.178858130000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.745899880000000, 0.250000000000000, 0.160865410000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.754100120000000, 0.750000000000000, 0.660865410000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.245899880000000, 0.250000000000000, 0.339134590000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.254100120000000, 0.750000000000000, 0.839134590000000 ] mass: 87.620000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.076511590000000, 0.250000000000000, 0.107473670000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.423488410000000, 0.750000000000000, 0.607473670000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.576511590000000, 0.250000000000000, 0.392526330000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.923488410000000, 0.750000000000000, 0.892526330000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.076461000000000, 0.250000000000000, 0.602332570000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.423539000000000, 0.750000000000000, 0.102332570000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.576461000000000, 0.250000000000000, 0.897667430000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.923539000000000, 0.750000000000000, 0.397667430000000 ] mass: 162.500000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.483922290000000, 0.250000000000000, 0.216747930000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.016077710000000, 0.750000000000000, 0.716747930000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.983922290000000, 0.250000000000000, 0.283252070000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.516077710000000, 0.750000000000000, 0.783252070000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.364574040000000, 0.250000000000000, 0.976832080000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.135425960000000, 0.750000000000000, 0.476832080000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.864574040000000, 0.250000000000000, 0.523167920000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.635425960000000, 0.750000000000000, 0.023167920000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.288369440000000, 0.250000000000000, 0.678055600000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.211630560000000, 0.750000000000000, 0.178055600000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.788369440000000, 0.250000000000000, 0.821944400000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.711630560000000, 0.750000000000000, 0.321944400000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.080714630000000, 0.250000000000000, 0.918278300000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.419285370000000, 0.750000000000000, 0.418278300000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.580714630000000, 0.250000000000000, 0.581721700000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.919285370000000, 0.750000000000000, 0.081721700000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 11.729965760000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.874589710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.178858130000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.745899880000000, 0.083333333333333, 0.160865410000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.745899880000000, 0.416666666666667, 0.160865410000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.745899880000000, 0.750000000000000, 0.160865410000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.754100120000000, 0.250000000000000, 0.660865410000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.754100120000000, 0.583333333333333, 0.660865410000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.754100120000000, 0.916666666666667, 0.660865410000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.245899880000000, 0.083333333333333, 0.339134590000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.245899880000000, 0.416666666666667, 0.339134590000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.245899880000000, 0.750000000000000, 0.339134590000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.254100120000000, 0.250000000000000, 0.839134590000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.254100120000000, 0.583333333333333, 0.839134590000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.254100120000000, 0.916666666666667, 0.839134590000000 ] mass: 87.620000 reduced_to: 10 - symbol: Dy # 13 coordinates: [ 0.076511590000000, 0.083333333333333, 0.107473670000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.076511590000000, 0.416666666666667, 0.107473670000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 15 coordinates: [ 0.076511590000000, 0.750000000000000, 0.107473670000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 16 coordinates: [ 0.423488410000000, 0.250000000000000, 0.607473670000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 17 coordinates: [ 0.423488410000000, 0.583333333333333, 0.607473670000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 18 coordinates: [ 0.423488410000000, 0.916666666666667, 0.607473670000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 19 coordinates: [ 0.576511590000000, 0.083333333333333, 0.392526330000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.576511590000000, 0.416666666666667, 0.392526330000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 21 coordinates: [ 0.576511590000000, 0.750000000000000, 0.392526330000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 22 coordinates: [ 0.923488410000000, 0.250000000000000, 0.892526330000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 23 coordinates: [ 0.923488410000000, 0.583333333333333, 0.892526330000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 24 coordinates: [ 0.923488410000000, 0.916666666666667, 0.892526330000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 25 coordinates: [ 0.076461000000000, 0.083333333333333, 0.602332570000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.076461000000000, 0.416666666666667, 0.602332570000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.076461000000000, 0.750000000000000, 0.602332570000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.423539000000000, 0.250000000000000, 0.102332570000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 29 coordinates: [ 0.423539000000000, 0.583333333333333, 0.102332570000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 30 coordinates: [ 0.423539000000000, 0.916666666666667, 0.102332570000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 31 coordinates: [ 0.576461000000000, 0.083333333333333, 0.897667430000000 ] mass: 162.500000 reduced_to: 31 - symbol: Dy # 32 coordinates: [ 0.576461000000000, 0.416666666666667, 0.897667430000000 ] mass: 162.500000 reduced_to: 31 - symbol: Dy # 33 coordinates: [ 0.576461000000000, 0.750000000000000, 0.897667430000000 ] mass: 162.500000 reduced_to: 31 - symbol: Dy # 34 coordinates: [ 0.923539000000000, 0.250000000000000, 0.397667430000000 ] mass: 162.500000 reduced_to: 34 - symbol: Dy # 35 coordinates: [ 0.923539000000000, 0.583333333333333, 0.397667430000000 ] mass: 162.500000 reduced_to: 34 - symbol: Dy # 36 coordinates: [ 0.923539000000000, 0.916666666666667, 0.397667430000000 ] mass: 162.500000 reduced_to: 34 - symbol: S # 37 coordinates: [ 0.483922290000000, 0.083333333333333, 0.216747930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.483922290000000, 0.416666666666667, 0.216747930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.483922290000000, 0.750000000000000, 0.216747930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.016077710000000, 0.250000000000000, 0.716747930000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.016077710000000, 0.583333333333333, 0.716747930000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 42 coordinates: [ 0.016077710000000, 0.916666666666667, 0.716747930000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 43 coordinates: [ 0.983922290000000, 0.083333333333333, 0.283252070000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.983922290000000, 0.416666666666667, 0.283252070000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.983922290000000, 0.750000000000000, 0.283252070000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.516077710000000, 0.250000000000000, 0.783252070000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.516077710000000, 0.583333333333333, 0.783252070000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.516077710000000, 0.916666666666667, 0.783252070000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.364574040000000, 0.083333333333333, 0.976832080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.364574040000000, 0.416666666666667, 0.976832080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.364574040000000, 0.750000000000000, 0.976832080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.135425960000000, 0.250000000000000, 0.476832080000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.135425960000000, 0.583333333333333, 0.476832080000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 54 coordinates: [ 0.135425960000000, 0.916666666666667, 0.476832080000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.864574040000000, 0.083333333333333, 0.523167920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.864574040000000, 0.416666666666667, 0.523167920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.864574040000000, 0.750000000000000, 0.523167920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.635425960000000, 0.250000000000000, 0.023167920000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.635425960000000, 0.583333333333333, 0.023167920000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.635425960000000, 0.916666666666667, 0.023167920000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.288369440000000, 0.083333333333333, 0.678055600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.288369440000000, 0.416666666666667, 0.678055600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.288369440000000, 0.750000000000000, 0.678055600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.211630560000000, 0.250000000000000, 0.178055600000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.211630560000000, 0.583333333333333, 0.178055600000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.211630560000000, 0.916666666666667, 0.178055600000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.788369440000000, 0.083333333333333, 0.821944400000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.788369440000000, 0.416666666666667, 0.821944400000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.788369440000000, 0.750000000000000, 0.821944400000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.711630560000000, 0.250000000000000, 0.321944400000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.711630560000000, 0.583333333333333, 0.321944400000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.711630560000000, 0.916666666666667, 0.321944400000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.080714630000000, 0.083333333333333, 0.918278300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.080714630000000, 0.416666666666667, 0.918278300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.080714630000000, 0.750000000000000, 0.918278300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.419285370000000, 0.250000000000000, 0.418278300000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.419285370000000, 0.583333333333333, 0.418278300000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.419285370000000, 0.916666666666667, 0.418278300000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 79 coordinates: [ 0.580714630000000, 0.083333333333333, 0.581721700000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.580714630000000, 0.416666666666667, 0.581721700000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.580714630000000, 0.750000000000000, 0.581721700000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.919285370000000, 0.250000000000000, 0.081721700000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 83 coordinates: [ 0.919285370000000, 0.583333333333333, 0.081721700000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 84 coordinates: [ 0.919285370000000, 0.916666666666667, 0.081721700000000 ] mass: 32.065000 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.802114060000000, 0.000000000000000, 0.016407560000000 ] - [ 0.000000000000000, 2.429429320000000, 0.000000000000000 ] - [ 0.111132730000000, 0.000000000000000, 2.624313250000000 ]- # 2 (Sr) - [ 2.802114060000000, 0.000000000000000, -0.016407560000000 ] - [ 0.000000000000000, 2.429429320000000, 0.000000000000000 ] - [ -0.111132730000000, 0.000000000000000, 2.624313250000000 ]- # 3 (Sr) - [ 2.802114060000000, 0.000000000000000, -0.016407560000000 ] - [ 0.000000000000000, 2.429429320000000, 0.000000000000000 ] - [ -0.111132730000000, 0.000000000000000, 2.624313250000000 ]- # 4 (Sr) - [ 2.802114060000000, 0.000000000000000, 0.016407560000000 ] - [ 0.000000000000000, 2.429429320000000, 0.000000000000000 ] - [ 0.111132730000000, 0.000000000000000, 2.624313250000000 ]- # 5 (Dy) - [ 3.468558010000000, 0.000000000000000, 0.276339040000000 ] - [ 0.000000000000000, 4.299573300000000, 0.000000000000000 ] - [ 0.113843680000000, 0.000000000000000, 4.261927000000000 ]- # 6 (Dy) - [ 3.468558010000000, 0.000000000000000, -0.276339040000000 ] - [ 0.000000000000000, 4.299573300000000, 0.000000000000000 ] - [ -0.113843680000000, 0.000000000000000, 4.261927000000000 ]- # 7 (Dy) - [ 3.468558010000000, 0.000000000000000, -0.276339040000000 ] - [ 0.000000000000000, 4.299573300000000, 0.000000000000000 ] - [ -0.113843680000000, 0.000000000000000, 4.261927000000000 ]- # 8 (Dy) - [ 3.468558010000000, 0.000000000000000, 0.276339040000000 ] - [ 0.000000000000000, 4.299573300000000, 0.000000000000000 ] - [ 0.113843680000000, 0.000000000000000, 4.261927000000000 ]- # 9 (Dy) - [ 3.452972330000000, 0.000000000000000, 0.385718070000000 ] - [ 0.000000000000000, 4.592129010000000, 0.000000000000000 ] - [ 0.211582620000000, 0.000000000000000, 3.698255630000000 ]- # 10 (Dy) - [ 3.452972330000000, 0.000000000000000, -0.385718070000000 ] - [ 0.000000000000000, 4.592129010000000, 0.000000000000000 ] - [ -0.211582620000000, 0.000000000000000, 3.698255630000000 ]- # 11 (Dy) - [ 3.452972330000000, 0.000000000000000, -0.385718070000000 ] - [ 0.000000000000000, 4.592129010000000, 0.000000000000000 ] - 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