# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f76dd69-5c73-4a0d-9094-6b122b4e6823/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 TbSeClO3 / Pnma (62) / materials id 554903](https://mdr.nims.go.jp/datasets/2e1fd434-9297-435d-be03-cd90d9f16a58) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.156505550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.958370370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.814431510000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.603709170000000, 0.250000000000000, 0.960391140000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.396290830000000, 0.750000000000000, 0.039608860000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.103709170000000, 0.250000000000000, 0.539608860000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.896290830000000, 0.750000000000000, 0.460391140000000 ] mass: 158.925350 - symbol: Se # 5 coordinates: [ 0.295910910000000, 0.750000000000000, 0.631778200000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.204089090000000, 0.250000000000000, 0.131778200000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.795910910000000, 0.750000000000000, 0.868221800000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.704089090000000, 0.250000000000000, 0.368221800000000 ] mass: 78.960000 - symbol: Cl # 9 coordinates: [ 0.555001290000000, 0.750000000000000, 0.320158410000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.055001290000000, 0.750000000000000, 0.179841590000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.444998710000000, 0.250000000000000, 0.679841590000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.944998710000000, 0.250000000000000, 0.820158410000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.144608410000000, 0.572270100000000, 0.565929480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.855391590000000, 0.072270100000000, 0.434070520000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.250502890000000, 0.250000000000000, 0.319807260000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.144608410000000, 0.927729900000000, 0.565929480000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.355391590000000, 0.427729900000000, 0.065929480000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.644608410000000, 0.927729900000000, 0.934070520000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.749497110000000, 0.750000000000000, 0.680192740000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.750502890000000, 0.250000000000000, 0.180192740000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.855391590000000, 0.427729900000000, 0.434070520000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.355391590000000, 0.072270100000000, 0.065929480000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.249497110000000, 0.750000000000000, 0.819807260000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.644608410000000, 0.572270100000000, 0.934070520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.139733001394794, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143711809924829, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113450311442717 ] # c*unit_cell: lattice: - [ 7.156505550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.958370370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.814431510000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.603709170000000, 0.250000000000000, 0.960391140000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.396290830000000, 0.750000000000000, 0.039608860000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.103709170000000, 0.250000000000000, 0.539608860000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.896290830000000, 0.750000000000000, 0.460391140000000 ] mass: 158.925350 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.295910910000000, 0.750000000000000, 0.631778200000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.204089090000000, 0.250000000000000, 0.131778200000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.795910910000000, 0.750000000000000, 0.868221800000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.704089090000000, 0.250000000000000, 0.368221800000000 ] mass: 78.960000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.555001290000000, 0.750000000000000, 0.320158410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.055001290000000, 0.750000000000000, 0.179841590000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.444998710000000, 0.250000000000000, 0.679841590000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.944998710000000, 0.250000000000000, 0.820158410000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.144608410000000, 0.572270100000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.855391590000000, 0.072270100000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.250502890000000, 0.250000000000000, 0.319807260000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.144608410000000, 0.927729900000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.355391590000000, 0.427729900000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.644608410000000, 0.927729900000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.749497110000000, 0.750000000000000, 0.680192740000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.750502890000000, 0.250000000000000, 0.180192740000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.855391590000000, 0.427729900000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.355391590000000, 0.072270100000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.249497110000000, 0.750000000000000, 0.819807260000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.644608410000000, 0.572270100000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.313011100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.916740740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.814431510000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.301854585000000, 0.125000000000000, 0.960391140000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.801854585000000, 0.125000000000000, 0.960391140000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.301854585000000, 0.625000000000000, 0.960391140000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.801854585000000, 0.625000000000000, 0.960391140000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.198145415000000, 0.375000000000000, 0.039608860000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.698145415000000, 0.375000000000000, 0.039608860000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.198145415000000, 0.875000000000000, 0.039608860000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.698145415000000, 0.875000000000000, 0.039608860000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.051854585000000, 0.125000000000000, 0.539608860000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.551854585000000, 0.125000000000000, 0.539608860000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.051854585000000, 0.625000000000000, 0.539608860000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.551854585000000, 0.625000000000000, 0.539608860000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.448145415000000, 0.375000000000000, 0.460391140000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.948145415000000, 0.375000000000000, 0.460391140000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.448145415000000, 0.875000000000000, 0.460391140000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.948145415000000, 0.875000000000000, 0.460391140000000 ] mass: 158.925350 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.147955455000000, 0.375000000000000, 0.631778200000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.647955455000000, 0.375000000000000, 0.631778200000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.147955455000000, 0.875000000000000, 0.631778200000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.647955455000000, 0.875000000000000, 0.631778200000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.102044545000000, 0.125000000000000, 0.131778200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.602044545000000, 0.125000000000000, 0.131778200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.102044545000000, 0.625000000000000, 0.131778200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.602044545000000, 0.625000000000000, 0.131778200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.397955455000000, 0.375000000000000, 0.868221800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.897955455000000, 0.375000000000000, 0.868221800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.397955455000000, 0.875000000000000, 0.868221800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.897955455000000, 0.875000000000000, 0.868221800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.352044545000000, 0.125000000000000, 0.368221800000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.852044545000000, 0.125000000000000, 0.368221800000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.352044545000000, 0.625000000000000, 0.368221800000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.852044545000000, 0.625000000000000, 0.368221800000000 ] mass: 78.960000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.277500645000000, 0.375000000000000, 0.320158410000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.777500645000000, 0.375000000000000, 0.320158410000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.277500645000000, 0.875000000000000, 0.320158410000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.777500645000000, 0.875000000000000, 0.320158410000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.027500645000000, 0.375000000000000, 0.179841590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.527500645000000, 0.375000000000000, 0.179841590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.027500645000000, 0.875000000000000, 0.179841590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.527500645000000, 0.875000000000000, 0.179841590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.222499355000000, 0.125000000000000, 0.679841590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.722499355000000, 0.125000000000000, 0.679841590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.222499355000000, 0.625000000000000, 0.679841590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.722499355000000, 0.625000000000000, 0.679841590000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.472499355000000, 0.125000000000000, 0.820158410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.972499355000000, 0.125000000000000, 0.820158410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.472499355000000, 0.625000000000000, 0.820158410000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.972499355000000, 0.625000000000000, 0.820158410000000 ] mass: 35.453000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.072304205000000, 0.286135050000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.572304205000000, 0.286135050000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.072304205000000, 0.786135050000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.572304205000000, 0.786135050000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.427695795000000, 0.036135050000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.927695795000000, 0.036135050000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.427695795000000, 0.536135050000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.927695795000000, 0.536135050000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.125251445000000, 0.125000000000000, 0.319807260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.625251445000000, 0.125000000000000, 0.319807260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.125251445000000, 0.625000000000000, 0.319807260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.625251445000000, 0.625000000000000, 0.319807260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.072304205000000, 0.463864950000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.572304205000000, 0.463864950000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.072304205000000, 0.963864950000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.572304205000000, 0.963864950000000, 0.565929480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.177695795000000, 0.213864950000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.677695795000000, 0.213864950000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.177695795000000, 0.713864950000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.677695795000000, 0.713864950000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.322304205000000, 0.463864950000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.822304205000000, 0.463864950000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.322304205000000, 0.963864950000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.822304205000000, 0.963864950000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.374748555000000, 0.375000000000000, 0.680192740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.874748555000000, 0.375000000000000, 0.680192740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.374748555000000, 0.875000000000000, 0.680192740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.874748555000000, 0.875000000000000, 0.680192740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.375251445000000, 0.125000000000000, 0.180192740000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.875251445000000, 0.125000000000000, 0.180192740000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.375251445000000, 0.625000000000000, 0.180192740000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.875251445000000, 0.625000000000000, 0.180192740000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.427695795000000, 0.213864950000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.927695795000000, 0.213864950000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.427695795000000, 0.713864950000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.927695795000000, 0.713864950000000, 0.434070520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.177695795000000, 0.036135050000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.677695795000000, 0.036135050000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.177695795000000, 0.536135050000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.677695795000000, 0.536135050000000, 0.065929480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.124748555000000, 0.375000000000000, 0.819807260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.624748555000000, 0.375000000000000, 0.819807260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.124748555000000, 0.875000000000000, 0.819807260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.624748555000000, 0.875000000000000, 0.819807260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.322304205000000, 0.286135050000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.822304205000000, 0.286135050000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.322304205000000, 0.786135050000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.822304205000000, 0.786135050000000, 0.934070520000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Tb) - [ 3.822370950000000, 0.000000000000000, 0.238991590000000 ] - [ 0.000000000000000, 4.236751980000000, 0.000000000000000 ] - [ 0.075875740000000, 0.000000000000000, 4.486967820000000 ]- # 2 (Tb) - [ 3.822370950000000, 0.000000000000000, 0.238991590000000 ] - [ 0.000000000000000, 4.236751980000000, 0.000000000000000 ] - [ 0.075875740000000, 0.000000000000000, 4.486967820000000 ]- # 3 (Tb) - [ 3.822370950000000, 0.000000000000000, -0.238991590000000 ] - [ 0.000000000000000, 4.236751980000000, 0.000000000000000 ] - [ -0.075875740000000, 0.000000000000000, 4.486967820000000 ]- # 4 (Tb) - [ 3.822370950000000, 0.000000000000000, -0.238991590000000 ] - [ 0.000000000000000, 4.236751980000000, 0.000000000000000 ] - [ -0.075875740000000, 0.000000000000000, 4.486967820000000 ]- # 5 (Se) - [ 2.305860250000000, 0.000000000000000, 0.708276630000000 ] - [ 0.000000000000000, 3.030586080000000, 0.000000000000000 ] - [ 0.530107610000000, 0.000000000000000, 3.586019490000000 ]- # 6 (Se) - [ 2.305860250000000, 0.000000000000000, -0.708276630000000 ] - [ 0.000000000000000, 3.030586080000000, 0.000000000000000 ] - [ -0.530107610000000, 0.000000000000000, 3.586019490000000 ]- # 7 (Se) - [ 2.305860250000000, 0.000000000000000, -0.708276630000000 ] - [ 0.000000000000000, 3.030586080000000, 0.000000000000000 ] - [ -0.530107610000000, 0.000000000000000, 3.586019490000000 ]- # 8 (Se) - [ 2.305860250000000, 0.000000000000000, 0.708276630000000 ] - [ 0.000000000000000, 3.030586080000000, 0.000000000000000 ] - [ 0.530107610000000, 0.000000000000000, 3.586019490000000 ]- # 9 (Cl) - 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