# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ef516b7-788b-4fae-93da-9bbb34800faf/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 SrEr2O4 / Pnma (62) / materials id 560445](https://mdr.nims.go.jp/datasets/d4b8def6-2a52-4079-99b4-317fa830897f) ## 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: - [ 9.928441550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.355185899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.746410490000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.252391440000000, 0.750000000000000, 0.849795990000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.752391440000000, 0.750000000000000, 0.650204010000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.747608560000000, 0.250000000000000, 0.150204010000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.247608560000000, 0.250000000000000, 0.349795990000000 ] mass: 87.620000 - symbol: Er # 5 coordinates: [ 0.576921430000000, 0.250000000000000, 0.889851250000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.076921430000000, 0.250000000000000, 0.610148750000000 ] mass: 167.259000 - symbol: Er # 7 coordinates: [ 0.577166830000000, 0.250000000000000, 0.388506370000000 ] mass: 167.259000 - symbol: Er # 8 coordinates: [ 0.923078570000000, 0.750000000000000, 0.389851250000000 ] mass: 167.259000 - symbol: Er # 9 coordinates: [ 0.422833170000000, 0.750000000000000, 0.611493630000000 ] mass: 167.259000 - symbol: Er # 10 coordinates: [ 0.077166830000000, 0.250000000000000, 0.111493630000000 ] mass: 167.259000 - symbol: Er # 11 coordinates: [ 0.423078570000000, 0.750000000000000, 0.110148750000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.922833170000000, 0.750000000000000, 0.888506370000000 ] mass: 167.259000 - symbol: O # 13 coordinates: [ 0.484850700000000, 0.250000000000000, 0.216638890000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.624902430000000, 0.750000000000000, 0.019450250000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.211402140000000, 0.750000000000000, 0.173162330000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.788597860000000, 0.250000000000000, 0.826837670000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.375097570000000, 0.250000000000000, 0.980549750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.015149300000000, 0.750000000000000, 0.716638890000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.124902430000000, 0.750000000000000, 0.480549750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.426164080000000, 0.750000000000000, 0.422520880000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.073835920000000, 0.250000000000000, 0.922520880000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.875097570000000, 0.250000000000000, 0.519450250000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.288597860000000, 0.250000000000000, 0.673162330000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.711402140000000, 0.750000000000000, 0.326837670000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.573835920000000, 0.250000000000000, 0.577479120000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.926164080000000, 0.750000000000000, 0.077479120000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.515149300000000, 0.750000000000000, 0.783361110000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.984850700000000, 0.250000000000000, 0.283361110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100720742018167, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.298046078460213, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085132390090685 ] # c*unit_cell: lattice: - [ 9.928441550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.355185900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.746410490000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.252391440000000, 0.750000000000000, 0.849795990000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.752391440000000, 0.750000000000000, 0.650204010000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.747608560000000, 0.250000000000000, 0.150204010000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.247608560000000, 0.250000000000000, 0.349795990000000 ] mass: 87.620000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.576921430000000, 0.250000000000000, 0.889851250000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.076921430000000, 0.250000000000000, 0.610148750000000 ] mass: 167.259000 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.577166830000000, 0.250000000000000, 0.388506370000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.923078570000000, 0.750000000000000, 0.389851250000000 ] mass: 167.259000 reduced_to: 8 - symbol: Er # 9 coordinates: [ 0.422833170000000, 0.750000000000000, 0.611493630000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.077166830000000, 0.250000000000000, 0.111493630000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.423078570000000, 0.750000000000000, 0.110148750000000 ] mass: 167.259000 reduced_to: 11 - symbol: Er # 12 coordinates: [ 0.922833170000000, 0.750000000000000, 0.888506370000000 ] mass: 167.259000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.484850700000000, 0.250000000000000, 0.216638890000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.624902430000000, 0.750000000000000, 0.019450250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.211402140000000, 0.750000000000000, 0.173162330000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.788597860000000, 0.250000000000000, 0.826837670000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.375097570000000, 0.250000000000000, 0.980549750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.015149300000000, 0.750000000000000, 0.716638890000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.124902430000000, 0.750000000000000, 0.480549750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.426164080000000, 0.750000000000000, 0.422520880000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.073835920000000, 0.250000000000000, 0.922520880000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.875097570000000, 0.250000000000000, 0.519450250000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.288597860000000, 0.250000000000000, 0.673162330000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.711402140000000, 0.750000000000000, 0.326837670000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.573835920000000, 0.250000000000000, 0.577479120000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.926164080000000, 0.750000000000000, 0.077479120000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.515149300000000, 0.750000000000000, 0.783361110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.984850700000000, 0.250000000000000, 0.283361110000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.928441550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.065557699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.746410490000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.252391440000000, 0.250000000000000, 0.849795990000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.252391440000000, 0.583333333333333, 0.849795990000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.252391440000000, 0.916666666666667, 0.849795990000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.752391440000000, 0.250000000000000, 0.650204010000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.752391440000000, 0.583333333333333, 0.650204010000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.752391440000000, 0.916666666666667, 0.650204010000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.747608560000000, 0.083333333333333, 0.150204010000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.747608560000000, 0.416666666666667, 0.150204010000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.747608560000000, 0.750000000000000, 0.150204010000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.247608560000000, 0.083333333333333, 0.349795990000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.247608560000000, 0.416666666666667, 0.349795990000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.247608560000000, 0.750000000000000, 0.349795990000000 ] mass: 87.620000 reduced_to: 10 - symbol: Er # 13 coordinates: [ 0.576921430000000, 0.083333333333333, 0.889851250000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.576921430000000, 0.416666666666667, 0.889851250000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 15 coordinates: [ 0.576921430000000, 0.750000000000000, 0.889851250000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 16 coordinates: [ 0.076921430000000, 0.083333333333333, 0.610148750000000 ] mass: 167.259000 reduced_to: 16 - symbol: Er # 17 coordinates: [ 0.076921430000000, 0.416666666666667, 0.610148750000000 ] mass: 167.259000 reduced_to: 16 - symbol: Er # 18 coordinates: [ 0.076921430000000, 0.750000000000000, 0.610148750000000 ] mass: 167.259000 reduced_to: 16 - symbol: Er # 19 coordinates: [ 0.577166830000000, 0.083333333333333, 0.388506370000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.577166830000000, 0.416666666666667, 0.388506370000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 21 coordinates: [ 0.577166830000000, 0.750000000000000, 0.388506370000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 22 coordinates: [ 0.923078570000000, 0.250000000000000, 0.389851250000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 23 coordinates: [ 0.923078570000000, 0.583333333333333, 0.389851250000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 24 coordinates: [ 0.923078570000000, 0.916666666666667, 0.389851250000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 25 coordinates: [ 0.422833170000000, 0.250000000000000, 0.611493630000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.422833170000000, 0.583333333333333, 0.611493630000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 27 coordinates: [ 0.422833170000000, 0.916666666666667, 0.611493630000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 28 coordinates: [ 0.077166830000000, 0.083333333333333, 0.111493630000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 29 coordinates: [ 0.077166830000000, 0.416666666666667, 0.111493630000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 30 coordinates: [ 0.077166830000000, 0.750000000000000, 0.111493630000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 31 coordinates: [ 0.423078570000000, 0.250000000000000, 0.110148750000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 32 coordinates: [ 0.423078570000000, 0.583333333333333, 0.110148750000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 33 coordinates: [ 0.423078570000000, 0.916666666666667, 0.110148750000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 34 coordinates: [ 0.922833170000000, 0.250000000000000, 0.888506370000000 ] mass: 167.259000 reduced_to: 34 - symbol: Er # 35 coordinates: [ 0.922833170000000, 0.583333333333333, 0.888506370000000 ] mass: 167.259000 reduced_to: 34 - symbol: Er # 36 coordinates: [ 0.922833170000000, 0.916666666666667, 0.888506370000000 ] mass: 167.259000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.484850700000000, 0.083333333333333, 0.216638890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.484850700000000, 0.416666666666667, 0.216638890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.484850700000000, 0.750000000000000, 0.216638890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.624902430000000, 0.250000000000000, 0.019450250000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.624902430000000, 0.583333333333333, 0.019450250000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.624902430000000, 0.916666666666667, 0.019450250000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.211402140000000, 0.250000000000000, 0.173162330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.211402140000000, 0.583333333333333, 0.173162330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.211402140000000, 0.916666666666667, 0.173162330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.788597860000000, 0.083333333333333, 0.826837670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.788597860000000, 0.416666666666667, 0.826837670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.788597860000000, 0.750000000000000, 0.826837670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.375097570000000, 0.083333333333333, 0.980549750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.375097570000000, 0.416666666666667, 0.980549750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.375097570000000, 0.750000000000000, 0.980549750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.015149300000000, 0.250000000000000, 0.716638890000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.015149300000000, 0.583333333333333, 0.716638890000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.015149300000000, 0.916666666666667, 0.716638890000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.124902430000000, 0.250000000000000, 0.480549750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.124902430000000, 0.583333333333333, 0.480549750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.124902430000000, 0.916666666666667, 0.480549750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.426164080000000, 0.250000000000000, 0.422520880000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.426164080000000, 0.583333333333333, 0.422520880000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.426164080000000, 0.916666666666667, 0.422520880000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.073835920000000, 0.083333333333333, 0.922520880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.073835920000000, 0.416666666666667, 0.922520880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.073835920000000, 0.750000000000000, 0.922520880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.875097570000000, 0.083333333333333, 0.519450250000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.875097570000000, 0.416666666666667, 0.519450250000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.875097570000000, 0.750000000000000, 0.519450250000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.288597860000000, 0.083333333333333, 0.673162330000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.288597860000000, 0.416666666666667, 0.673162330000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.288597860000000, 0.750000000000000, 0.673162330000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.711402140000000, 0.250000000000000, 0.326837670000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.711402140000000, 0.583333333333333, 0.326837670000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.711402140000000, 0.916666666666667, 0.326837670000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.573835920000000, 0.083333333333333, 0.577479120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.573835920000000, 0.416666666666667, 0.577479120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.573835920000000, 0.750000000000000, 0.577479120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.926164080000000, 0.250000000000000, 0.077479120000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.926164080000000, 0.583333333333333, 0.077479120000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.926164080000000, 0.916666666666667, 0.077479120000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.515149300000000, 0.250000000000000, 0.783361110000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.515149300000000, 0.583333333333333, 0.783361110000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.515149300000000, 0.916666666666667, 0.783361110000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.984850700000000, 0.083333333333333, 0.283361110000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.984850700000000, 0.416666666666667, 0.283361110000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.984850700000000, 0.750000000000000, 0.283361110000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.656012870000000, 0.000000000000000, 0.062834870000000 ] - [ 0.000000000000000, 2.405163530000000, 0.000000000000000 ] - [ 0.053404230000000, 0.000000000000000, 2.495592810000000 ]- # 2 (Sr) - [ 2.656012870000000, 0.000000000000000, -0.062834870000000 ] - [ 0.000000000000000, 2.405163530000000, 0.000000000000000 ] - [ -0.053404230000000, 0.000000000000000, 2.495592810000000 ]- # 3 (Sr) - [ 2.656012870000000, 0.000000000000000, 0.062834870000000 ] - [ 0.000000000000000, 2.405163530000000, 0.000000000000000 ] - [ 0.053404230000000, 0.000000000000000, 2.495592810000000 ]- # 4 (Sr) - [ 2.656012870000000, 0.000000000000000, -0.062834870000000 ] - [ 0.000000000000000, 2.405163530000000, 0.000000000000000 ] - [ -0.053404230000000, 0.000000000000000, 2.495592810000000 ]- # 5 (Er) - [ 3.475909030000000, 0.000000000000000, -0.228020010000000 ] - [ 0.000000000000000, 4.166128250000000, 0.000000000000000 ] - [ -0.133393020000000, 0.000000000000000, 3.532218220000000 ]- # 6 (Er) - [ 3.475909030000000, 0.000000000000000, 0.228020010000000 ] - [ 0.000000000000000, 4.166128250000000, 0.000000000000000 ] - [ 0.133393020000000, 0.000000000000000, 3.532218220000000 ]- # 7 (Er) - [ 3.431738250000000, 0.000000000000000, -0.180731420000000 ] - [ 0.000000000000000, 3.972266180000001, 0.000000000000000 ] - [ -0.078058360000000, 0.000000000000000, 3.957976920000000 ]- # 8 (Er) - [ 3.475909030000000, 0.000000000000000, 0.228020010000000 ] - [ 0.000000000000000, 4.166128250000000, 0.000000000000000 ] - [ 0.133393020000000, 0.000000000000000, 3.532218220000000 ]- # 9 (Er) - [ 3.431738250000000, 0.000000000000000, -0.180731420000000 ] - [ 0.000000000000000, 3.972266180000001, 0.000000000000000 ] - [ -0.078058360000000, 0.000000000000000, 3.957976920000000 ]- # 10 (Er) - [ 3.431738250000000, 0.000000000000000, 0.180731420000000 ] - [ 0.000000000000000, 3.972266180000001, 0.000000000000000 ] - [ 0.078058360000000, 0.000000000000000, 3.957976920000000 ]- # 11 (Er) - [ 3.475909030000000, 0.000000000000000, -0.228020010000000 ] - [ 0.000000000000000, 4.166128250000000, 0.000000000000000 ] - 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