# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bde9e5d5-6755-41e0-a0a1-9a366abfa0e5/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 Tb2O3 / C2/m (12) / materials id 2457](https://mdr.nims.go.jp/datasets/20b3217d-c004-4d2f-82bc-425500a63440) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.933607720000000, -1.749329595000000, 0.017128415000000 ] # a - [ 6.933607720000000, 1.749329595000000, 0.017128415000000 ] # b - [ -1.512004120000000, 0.000000000000000, 8.468851290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.527760920000000, 0.527760920000000, 0.655975170000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.472239080000000, 0.472239080000000, 0.344024830000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.205251850000000, 0.205251850000000, 0.624544290000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.794748150000000, 0.794748150000000, 0.375455710000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.175028820000000, 0.175028820000000, 0.971007840000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.128519220000000, 0.128519220000000, 0.283593240000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.871480780000000, 0.871480780000000, 0.716406760000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.824971180000000, 0.824971180000000, 0.028992160000000 ] mass: 15.999400 - symbol: Tb # 10 coordinates: [ 0.033250390000000, 0.033250390000000, 0.812504360000000 ] mass: 158.925350 - symbol: Tb # 11 coordinates: [ 0.966749610000000, 0.966749610000000, 0.187495640000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.309672040000000, 0.309672040000000, 0.862738120000000 ] mass: 158.925350 - symbol: Tb # 13 coordinates: [ 0.690327960000000, 0.690327960000000, 0.137261880000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.364994740000000, 0.364994740000000, 0.512973670000000 ] mass: 158.925350 - symbol: Tb # 15 coordinates: [ 0.635005260000000, 0.635005260000000, 0.487026330000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.072080739657824, -0.285823781538436, 0.012869085972022 ] # a* - [ 0.072080739657824, 0.285823781538436, 0.012869085972022 ] # b* - [ -0.000291569371120, 0.000000000000000, 0.118027712576542 ] # c*unit_cell: lattice: - [ 13.867215440000001, 0.000000000000000, 0.034256830000000 ] # a - [ 0.000000000000000, 3.498659190000000, 0.000000000000000 ] # b - [ -1.512004120000000, 0.000000000000000, 8.468851290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.027760920000000, 0.500000000000000, 0.655975170000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.472239080000000, 0.000000000000000, 0.344024830000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.205251850000000, 0.000000000000000, 0.624544290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.294748150000000, 0.500000000000000, 0.375455710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.175028820000000, 0.000000000000000, 0.971007840000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.128519220000000, 0.000000000000000, 0.283593240000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.371480780000000, 0.500000000000000, 0.716406760000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.324971180000000, 0.500000000000000, 0.028992160000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.527760920000000, 0.000000000000000, 0.655975170000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 12 coordinates: [ 0.972239080000000, 0.500000000000000, 0.344024830000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.705251850000000, 0.500000000000000, 0.624544290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 14 coordinates: [ 0.794748150000000, 0.000000000000000, 0.375455710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.675028820000000, 0.500000000000000, 0.971007840000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 16 coordinates: [ 0.628519220000000, 0.500000000000000, 0.283593240000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 17 coordinates: [ 0.871480780000000, 0.000000000000000, 0.716406760000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 18 coordinates: [ 0.824971180000000, 0.000000000000000, 0.028992160000000 ] mass: 15.999400 reduced_to: 9 - symbol: Tb # 19 coordinates: [ 0.033250390000000, 0.000000000000000, 0.812504360000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.466749610000000, 0.500000000000000, 0.187495640000000 ] mass: 158.925350 reduced_to: 20 - symbol: Tb # 21 coordinates: [ 0.309672040000000, 0.000000000000000, 0.862738120000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.190327960000000, 0.500000000000000, 0.137261880000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.364994740000000, 0.000000000000000, 0.512973670000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.135005260000000, 0.500000000000000, 0.487026330000000 ] mass: 158.925350 reduced_to: 24 - symbol: Tb # 25 coordinates: [ 0.533250390000000, 0.500000000000000, 0.812504360000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 26 coordinates: [ 0.966749610000000, 0.000000000000000, 0.187495640000000 ] mass: 158.925350 reduced_to: 20 - symbol: Tb # 27 coordinates: [ 0.809672040000000, 0.500000000000000, 0.862738120000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 28 coordinates: [ 0.690327960000000, 0.000000000000000, 0.137261880000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 29 coordinates: [ 0.864994740000000, 0.500000000000000, 0.512973670000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 30 coordinates: [ 0.635005260000000, 0.000000000000000, 0.487026330000000 ] mass: 158.925350 reduced_to: 24supercell: lattice: - [ 13.867215440000001, 0.000000000000000, 0.034256830000000 ] # a - [ 0.000000000000000, 10.495977570000001, 0.000000000000000 ] # b - [ -1.512004120000000, 0.000000000000000, 8.468851290000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.027760920000000, 0.166666666666667, 0.655975170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.027760920000000, 0.500000000000000, 0.655975170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 6 coordinates: [ 0.027760920000000, 0.833333333333333, 0.655975170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.472239080000000, 0.000000000000000, 0.344024830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.472239080000000, 0.333333333333333, 0.344024830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.472239080000000, 0.666666666666667, 0.344024830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.205251850000000, 0.000000000000000, 0.624544290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.205251850000000, 0.333333333333333, 0.624544290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.205251850000000, 0.666666666666667, 0.624544290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.294748150000000, 0.166666666666667, 0.375455710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.294748150000000, 0.500000000000000, 0.375455710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.294748150000000, 0.833333333333333, 0.375455710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.175028820000000, 0.000000000000000, 0.971007840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.175028820000000, 0.333333333333333, 0.971007840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.175028820000000, 0.666666666666667, 0.971007840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.128519220000000, 0.000000000000000, 0.283593240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.128519220000000, 0.333333333333333, 0.283593240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.128519220000000, 0.666666666666667, 0.283593240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.371480780000000, 0.166666666666667, 0.716406760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.371480780000000, 0.500000000000000, 0.716406760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.371480780000000, 0.833333333333333, 0.716406760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.324971180000000, 0.166666666666667, 0.028992160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.324971180000000, 0.500000000000000, 0.028992160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.324971180000000, 0.833333333333333, 0.028992160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.527760920000000, 0.000000000000000, 0.655975170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 32 coordinates: [ 0.527760920000000, 0.333333333333333, 0.655975170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 33 coordinates: [ 0.527760920000000, 0.666666666666667, 0.655975170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 34 coordinates: [ 0.972239080000000, 0.166666666666667, 0.344024830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 35 coordinates: [ 0.972239080000000, 0.500000000000000, 0.344024830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 36 coordinates: [ 0.972239080000000, 0.833333333333333, 0.344024830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 37 coordinates: [ 0.705251850000000, 0.166666666666667, 0.624544290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 38 coordinates: [ 0.705251850000000, 0.500000000000000, 0.624544290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 39 coordinates: [ 0.705251850000000, 0.833333333333333, 0.624544290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 40 coordinates: [ 0.794748150000000, 0.000000000000000, 0.375455710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.794748150000000, 0.333333333333333, 0.375455710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.794748150000000, 0.666666666666667, 0.375455710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.675028820000000, 0.166666666666667, 0.971007840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 44 coordinates: [ 0.675028820000000, 0.500000000000000, 0.971007840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 45 coordinates: [ 0.675028820000000, 0.833333333333333, 0.971007840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 46 coordinates: [ 0.628519220000000, 0.166666666666667, 0.283593240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 47 coordinates: [ 0.628519220000000, 0.500000000000000, 0.283593240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 48 coordinates: [ 0.628519220000000, 0.833333333333333, 0.283593240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 49 coordinates: [ 0.871480780000000, 0.000000000000000, 0.716406760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 50 coordinates: [ 0.871480780000000, 0.333333333333333, 0.716406760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 51 coordinates: [ 0.871480780000000, 0.666666666666667, 0.716406760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 52 coordinates: [ 0.824971180000000, 0.000000000000000, 0.028992160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 53 coordinates: [ 0.824971180000000, 0.333333333333333, 0.028992160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.824971180000000, 0.666666666666667, 0.028992160000000 ] mass: 15.999400 reduced_to: 25 - symbol: Tb # 55 coordinates: [ 0.033250390000000, 0.000000000000000, 0.812504360000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 56 coordinates: [ 0.033250390000000, 0.333333333333333, 0.812504360000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 57 coordinates: [ 0.033250390000000, 0.666666666666667, 0.812504360000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 58 coordinates: [ 0.466749610000000, 0.166666666666667, 0.187495640000000 ] mass: 158.925350 reduced_to: 58 - symbol: Tb # 59 coordinates: [ 0.466749610000000, 0.500000000000000, 0.187495640000000 ] mass: 158.925350 reduced_to: 58 - symbol: Tb # 60 coordinates: [ 0.466749610000000, 0.833333333333333, 0.187495640000000 ] mass: 158.925350 reduced_to: 58 - symbol: Tb # 61 coordinates: [ 0.309672040000000, 0.000000000000000, 0.862738120000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 62 coordinates: [ 0.309672040000000, 0.333333333333333, 0.862738120000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 63 coordinates: [ 0.309672040000000, 0.666666666666667, 0.862738120000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 64 coordinates: [ 0.190327960000000, 0.166666666666667, 0.137261880000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 65 coordinates: [ 0.190327960000000, 0.500000000000000, 0.137261880000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 66 coordinates: [ 0.190327960000000, 0.833333333333333, 0.137261880000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 67 coordinates: [ 0.364994740000000, 0.000000000000000, 0.512973670000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 68 coordinates: [ 0.364994740000000, 0.333333333333333, 0.512973670000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 69 coordinates: [ 0.364994740000000, 0.666666666666667, 0.512973670000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 70 coordinates: [ 0.135005260000000, 0.166666666666667, 0.487026330000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 71 coordinates: [ 0.135005260000000, 0.500000000000000, 0.487026330000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 72 coordinates: [ 0.135005260000000, 0.833333333333333, 0.487026330000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 73 coordinates: [ 0.533250390000000, 0.166666666666667, 0.812504360000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 74 coordinates: [ 0.533250390000000, 0.500000000000000, 0.812504360000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 75 coordinates: [ 0.533250390000000, 0.833333333333333, 0.812504360000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 76 coordinates: [ 0.966749610000000, 0.000000000000000, 0.187495640000000 ] mass: 158.925350 reduced_to: 58 - symbol: Tb # 77 coordinates: [ 0.966749610000000, 0.333333333333333, 0.187495640000000 ] mass: 158.925350 reduced_to: 58 - symbol: Tb # 78 coordinates: [ 0.966749610000000, 0.666666666666667, 0.187495640000000 ] mass: 158.925350 reduced_to: 58 - symbol: Tb # 79 coordinates: [ 0.809672040000000, 0.166666666666667, 0.862738120000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 80 coordinates: [ 0.809672040000000, 0.500000000000000, 0.862738120000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 81 coordinates: [ 0.809672040000000, 0.833333333333333, 0.862738120000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 82 coordinates: [ 0.690327960000000, 0.000000000000000, 0.137261880000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 83 coordinates: [ 0.690327960000000, 0.333333333333333, 0.137261880000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 84 coordinates: [ 0.690327960000000, 0.666666666666667, 0.137261880000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 85 coordinates: [ 0.864994740000000, 0.166666666666667, 0.512973670000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 86 coordinates: [ 0.864994740000000, 0.500000000000000, 0.512973670000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 87 coordinates: [ 0.864994740000000, 0.833333333333333, 0.512973670000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 88 coordinates: [ 0.635005260000000, 0.000000000000000, 0.487026330000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 89 coordinates: [ 0.635005260000000, 0.333333333333333, 0.487026330000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 90 coordinates: [ 0.635005260000000, 0.666666666666667, 0.487026330000000 ] mass: 158.925350 reduced_to: 70born_effective_charge:- # 1 (O) - [ -2.243182050000000, -0.000000000000000, 0.022960110000000 ] - [ -0.000000000000000, -2.805604010000000, -0.000000000000000 ] - [ 0.092951070000000, -0.000000000000000, -2.572706400000000 ]- # 2 (O) - [ -2.411267800000000, -0.000000000000000, 0.350731380000000 ] - [ -0.000000000000000, -2.617934580000000, -0.000000000000000 ] - [ 0.305146380000000, -0.000000000000000, -2.582320010000000 ]- # 3 (O) - [ -2.411267800000000, -0.000000000000000, 0.350731380000000 ] - [ -0.000000000000000, -2.617934580000000, -0.000000000000000 ] - [ 0.305146380000000, -0.000000000000000, -2.582320010000000 ]- # 4 (O) - [ -2.331914730000000, -0.000000000000000, -0.424874060000000 ] - [ -0.000000000000000, -2.489964250000000, 0.000000000000000 ] - [ -0.467610880000000, 0.000000000000000, -2.709676650000000 ]- # 5 (O) - [ -2.331914730000000, -0.000000000000000, -0.424874060000000 ] - [ -0.000000000000000, -2.489964250000000, 0.000000000000000 ] - [ -0.467610880000000, 0.000000000000000, -2.709676650000000 ]- # 6 (O) - [ -2.778305620000000, 0.000000000000000, -0.052585840000000 ] - [ 0.000000000000000, -2.323582270000000, 0.000000000000000 ] - [ -0.023745120000000, 0.000000000000000, -2.523449190000000 ]- # 7 (O) - [ -2.351229540000000, -0.000000000000000, -0.047312940000000 ] - [ -0.000000000000000, -2.750671650000000, 0.000000000000000 ] - [ -0.010314440000000, -0.000000000000000, -2.559461030000000 ]- # 8 (O) - [ -2.351229540000000, -0.000000000000000, -0.047312940000000 ] - [ -0.000000000000000, -2.750671650000000, 0.000000000000000 ] - [ -0.010314440000000, -0.000000000000000, -2.559461030000000 ]- # 9 (O) - [ -2.778305620000000, 0.000000000000000, -0.052585840000000 ] - [ 0.000000000000000, -2.323582270000000, 0.000000000000000 ] - [ -0.023745120000000, 0.000000000000000, -2.523449190000000 ]- # 10 (Tb) - [ 3.720941530000000, 0.000000000000000, 0.362548600000000 ] - [ 0.000000000000000, 4.080665900000000, -0.000000000000000 ] - [ 0.350591730000000, -0.000000000000000, 3.804115800000000 ]- # 11 (Tb) - [ 3.720941530000000, 0.000000000000000, 0.362548600000000 ] - [ 0.000000000000000, 4.080665900000000, -0.000000000000000 ] - 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