# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02a410b4-4dde-4a6a-bc65-3a96855fce31/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 Ho3ReO8 / P2_1/m (11) / materials id 769285](https://mdr.nims.go.jp/datasets/0ad0d064-cdda-4893-a0f4-63a2fb2398b5) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.039974630000000, 0.000000000000000, 0.061411900000000 ] # a - [ 0.000000000000000, 6.187150870000000, 0.000000000000000 ] # b - [ -2.571055150000000, 0.000000000000000, 6.553987290000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.668326260000000, 0.750000000000000, 0.892809590000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.404147200000000, 0.250000000000000, 0.595860880000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.892812670000000, 0.250000000000000, 0.668330940000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.107187330000000, 0.750000000000000, 0.331669060000000 ] mass: 164.930320 - symbol: Ho # 5 coordinates: [ 0.595852800000000, 0.750000000000000, 0.404139120000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.331673740000000, 0.250000000000000, 0.107190410000000 ] mass: 164.930320 - symbol: Re # 7 coordinates: [ 0.181987910000000, 0.750000000000000, 0.818005850000000 ] mass: 186.207000 - symbol: Re # 8 coordinates: [ 0.818012090000000, 0.250000000000000, 0.181994150000000 ] mass: 186.207000 - symbol: O # 9 coordinates: [ 0.572107360000000, 0.250000000000000, 0.956345330000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.191402880000000, 0.052446910000000, 0.808597710000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.191402880000000, 0.447553090000000, 0.808597710000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.976286720000000, 0.250000000000000, 0.023726820000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.347288540000000, 0.750000000000000, 0.652704620000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.671219730000000, 0.000002790000000, 0.671223510000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.671219730000000, 0.499997210000000, 0.671223510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.043662470000000, 0.250000000000000, 0.427899860000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.956337530000000, 0.750000000000000, 0.572100140000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.328780270000000, 0.999997210000000, 0.328776490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.328780270000000, 0.500002790000000, 0.328776490000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.652711460000000, 0.250000000000000, 0.347295380000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.023713280000000, 0.750000000000000, 0.976273180000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.808597120000000, 0.947553090000000, 0.191402290000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.808597120000000, 0.552446910000000, 0.191402290000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.427892640000000, 0.750000000000000, 0.043654670000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.141561534796116, 0.000000000000000, 0.055532990372866 ] # a* - [ 0.000000000000000, 0.161625281330824, 0.000000000000000 ] # b* - [ -0.001326454024714, 0.000000000000000, 0.152058520935661 ] # c*unit_cell: lattice: - [ 7.039974630000000, 0.000000000000000, 0.061411900000000 ] # a - [ 0.000000000000000, 6.187150870000000, 0.000000000000000 ] # b - [ -2.571055150000000, 0.000000000000000, 6.553987290000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.668326260000000, 0.750000000000000, 0.892809590000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.404147200000000, 0.250000000000000, 0.595860880000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.892812670000000, 0.250000000000000, 0.668330940000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.107187330000000, 0.750000000000000, 0.331669060000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.595852800000000, 0.750000000000000, 0.404139120000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.331673740000000, 0.250000000000000, 0.107190410000000 ] mass: 164.930320 reduced_to: 6 - symbol: Re # 7 coordinates: [ 0.181987910000000, 0.750000000000000, 0.818005850000000 ] mass: 186.207000 reduced_to: 7 - symbol: Re # 8 coordinates: [ 0.818012090000000, 0.250000000000000, 0.181994150000000 ] mass: 186.207000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.572107360000000, 0.250000000000000, 0.956345330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.191402880000000, 0.052446910000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.191402880000000, 0.447553090000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.976286720000000, 0.250000000000000, 0.023726820000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.347288540000000, 0.750000000000000, 0.652704620000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.671219730000000, 0.000002790000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.671219730000000, 0.499997210000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.043662470000000, 0.250000000000000, 0.427899860000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.956337530000000, 0.750000000000000, 0.572100140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.328780270000000, 0.999997210000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.328780270000000, 0.500002790000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.652711460000000, 0.250000000000000, 0.347295380000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.023713280000000, 0.750000000000000, 0.976273180000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.808597120000000, 0.947553090000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.808597120000000, 0.552446910000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.427892640000000, 0.750000000000000, 0.043654670000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.079949259999999, 0.000000000000000, 0.122823800000000 ] # a - [ 0.000000000000000, 12.374301740000000, 0.000000000000000 ] # b - [ -2.571055150000000, 0.000000000000000, 6.553987290000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.334163130000000, 0.375000000000000, 0.892809590000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.834163130000000, 0.375000000000000, 0.892809590000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.334163130000000, 0.875000000000000, 0.892809590000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.834163130000000, 0.875000000000000, 0.892809590000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.202073600000000, 0.125000000000000, 0.595860880000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.702073600000000, 0.125000000000000, 0.595860880000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.202073600000000, 0.625000000000000, 0.595860880000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.702073600000000, 0.625000000000000, 0.595860880000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.446406335000000, 0.125000000000000, 0.668330940000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.946406335000000, 0.125000000000000, 0.668330940000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.446406335000000, 0.625000000000000, 0.668330940000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.946406335000000, 0.625000000000000, 0.668330940000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.053593665000000, 0.375000000000000, 0.331669060000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.553593665000000, 0.375000000000000, 0.331669060000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 15 coordinates: [ 0.053593665000000, 0.875000000000000, 0.331669060000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 16 coordinates: [ 0.553593665000000, 0.875000000000000, 0.331669060000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 17 coordinates: [ 0.297926400000000, 0.375000000000000, 0.404139120000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.797926400000000, 0.375000000000000, 0.404139120000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.297926400000000, 0.875000000000000, 0.404139120000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.797926400000000, 0.875000000000000, 0.404139120000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.165836870000000, 0.125000000000000, 0.107190410000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.665836870000000, 0.125000000000000, 0.107190410000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 23 coordinates: [ 0.165836870000000, 0.625000000000000, 0.107190410000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 24 coordinates: [ 0.665836870000000, 0.625000000000000, 0.107190410000000 ] mass: 164.930320 reduced_to: 21 - symbol: Re # 25 coordinates: [ 0.090993955000000, 0.375000000000000, 0.818005850000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 26 coordinates: [ 0.590993955000000, 0.375000000000000, 0.818005850000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 27 coordinates: [ 0.090993955000000, 0.875000000000000, 0.818005850000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 28 coordinates: [ 0.590993955000000, 0.875000000000000, 0.818005850000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 29 coordinates: [ 0.409006045000000, 0.125000000000000, 0.181994150000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 30 coordinates: [ 0.909006045000000, 0.125000000000000, 0.181994150000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 31 coordinates: [ 0.409006045000000, 0.625000000000000, 0.181994150000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 32 coordinates: [ 0.909006045000000, 0.625000000000000, 0.181994150000000 ] mass: 186.207000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.286053680000000, 0.125000000000000, 0.956345330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.786053680000000, 0.125000000000000, 0.956345330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.286053680000000, 0.625000000000000, 0.956345330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.786053680000000, 0.625000000000000, 0.956345330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.095701440000000, 0.026223455000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.595701440000000, 0.026223455000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.095701440000000, 0.526223455000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.595701440000000, 0.526223455000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.095701440000000, 0.223776545000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.595701440000000, 0.223776545000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.095701440000000, 0.723776545000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.595701440000000, 0.723776545000000, 0.808597710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.488143360000000, 0.125000000000000, 0.023726820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.988143360000000, 0.125000000000000, 0.023726820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.488143360000000, 0.625000000000000, 0.023726820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.988143360000000, 0.625000000000000, 0.023726820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.173644270000000, 0.375000000000000, 0.652704620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.673644270000000, 0.375000000000000, 0.652704620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.173644270000000, 0.875000000000000, 0.652704620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.673644270000000, 0.875000000000000, 0.652704620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.335609865000000, 0.000001395000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.835609865000000, 0.000001395000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.335609865000000, 0.500001395000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.835609865000000, 0.500001395000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.335609865000000, 0.249998605000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.835609865000000, 0.249998605000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.335609865000000, 0.749998605000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.835609865000000, 0.749998605000000, 0.671223510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.021831235000000, 0.125000000000000, 0.427899860000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.521831235000000, 0.125000000000000, 0.427899860000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.021831235000000, 0.625000000000000, 0.427899860000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.521831235000000, 0.625000000000000, 0.427899860000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.478168765000000, 0.375000000000000, 0.572100140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.978168765000000, 0.375000000000000, 0.572100140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.478168765000000, 0.875000000000000, 0.572100140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.978168765000000, 0.875000000000000, 0.572100140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.164390135000000, 0.499998605000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.664390135000000, 0.499998605000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.164390135000000, 0.999998605000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.664390135000000, 0.999998605000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.164390135000000, 0.250001395000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.664390135000000, 0.250001395000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.164390135000000, 0.750001395000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.664390135000000, 0.750001395000000, 0.328776490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.326355730000000, 0.125000000000000, 0.347295380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.826355730000000, 0.125000000000000, 0.347295380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.326355730000000, 0.625000000000000, 0.347295380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.826355730000000, 0.625000000000000, 0.347295380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.011856640000000, 0.375000000000000, 0.976273180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.511856640000000, 0.375000000000000, 0.976273180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.011856640000000, 0.875000000000000, 0.976273180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.511856640000000, 0.875000000000000, 0.976273180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.404298560000000, 0.473776545000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.904298560000000, 0.473776545000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.404298560000000, 0.973776545000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.904298560000000, 0.973776545000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.404298560000000, 0.276223455000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.904298560000000, 0.276223455000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.404298560000000, 0.776223455000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.904298560000000, 0.776223455000000, 0.191402290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.213946320000000, 0.375000000000000, 0.043654670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.713946320000000, 0.375000000000000, 0.043654670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.213946320000000, 0.875000000000000, 0.043654670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.713946320000000, 0.875000000000000, 0.043654670000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Ho) - [ 4.705060270000000, 0.000000000000000, 0.317998320000000 ] - [ 0.000000000000000, 4.251674300000000, 0.000000000000000 ] - [ -0.238805860000000, 0.000000000000000, 3.651768420000000 ]- # 2 (Ho) - [ 4.451822880000000, 0.000000000000000, 0.574171100000000 ] - [ 0.000000000000000, 4.127353310000000, 0.000000000000000 ] - [ 0.574164600000000, 0.000000000000000, 4.913806980000000 ]- # 3 (Ho) - [ 3.771300320000000, 0.000000000000000, -0.614667530000000 ] - [ 0.000000000000000, 4.251715480000000, 0.000000000000000 ] - [ -0.057658620000000, 0.000000000000000, 4.585518670000000 ]- # 4 (Ho) - [ 3.771300320000001, 0.000000000000000, -0.614667530000000 ] - [ 0.000000000000000, 4.251715480000000, 0.000000000000000 ] - [ -0.057658620000000, 0.000000000000000, 4.585518670000000 ]- # 5 (Ho) - [ 4.451822880000000, 0.000000000000000, 0.574171100000000 ] - [ 0.000000000000000, 4.127353310000000, 0.000000000000000 ] - [ 0.574164600000000, 0.000000000000000, 4.913806980000000 ]- # 6 (Ho) - [ 4.705060270000000, 0.000000000000000, 0.317998320000000 ] - [ 0.000000000000000, 4.251674300000000, 0.000000000000000 ] - [ -0.238805860000000, 0.000000000000000, 3.651768420000000 ]- # 7 (Re) - [ 8.191329890000000, 0.000000000000000, -0.037672690000000 ] - [ 0.000000000000000, 8.595920370000000, 0.000000000000000 ] - [ -0.037726320000000, 0.000000000000000, 8.160898720000000 ]- # 8 (Re) - [ 8.191329890000000, 0.000000000000000, -0.037672690000000 ] - [ 0.000000000000000, 8.595920370000000, 0.000000000000000 ] - [ -0.037726320000000, 0.000000000000000, 8.160898720000000 ]- # 9 (O) - 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