# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/644c8a92-d7a5-4275-b54b-f4e330a76771/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 Ba3(BrO)2 / P2_1/c (14) / materials id 752648](https://mdr.nims.go.jp/datasets/20e1f80d-cc55-4674-bbb5-c6383749217b) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.447006550000000, 0.000000000000000, 0.039592460000000 ] # a - [ 0.000000000000000, 8.149929600000000, 0.000000000000000 ] # b - [ -3.203967100000000, 0.000000000000000, 6.974581460000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.091958680000000, 0.121703270000000, 0.729536450000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.908041320000000, 0.621703270000000, 0.770463550000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.091958680000000, 0.378296730000000, 0.229536450000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.908041320000000, 0.878296730000000, 0.270463550000000 ] mass: 137.327000 - symbol: Br # 7 coordinates: [ 0.312277650000000, 0.654598440000000, 0.571829270000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.312277650000000, 0.845401560000000, 0.071829270000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.687722350000000, 0.154598440000000, 0.928170730000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.687722350000000, 0.345401560000000, 0.428170730000000 ] mass: 79.904000 - symbol: O # 11 coordinates: [ 0.159286880000000, 0.389269490000000, 0.933207750000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.840713120000000, 0.889269490000000, 0.566792250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.159286880000000, 0.110730510000000, 0.433207750000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.840713120000000, 0.610730510000000, 0.066792250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133954983714774, 0.000000000000000, 0.061535930602375 ] # a* - [ 0.000000000000000, 0.122700446394040, 0.000000000000000 ] # b* - [ -0.000760419440929, 0.000000000000000, 0.143028459392180 ] # c*unit_cell: lattice: - [ 7.447006550000000, 0.000000000000000, 0.039592460000000 ] # a - [ 0.000000000000000, 8.149929600000000, 0.000000000000000 ] # b - [ -3.203967100000000, 0.000000000000000, 6.974581460000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.091958680000000, 0.121703270000000, 0.729536450000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.908041320000000, 0.621703270000000, 0.770463550000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.091958680000000, 0.378296730000000, 0.229536450000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.908041320000000, 0.878296730000000, 0.270463550000000 ] mass: 137.327000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.312277650000000, 0.654598440000000, 0.571829270000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.312277650000000, 0.845401560000000, 0.071829270000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.687722350000000, 0.154598440000000, 0.928170730000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.687722350000000, 0.345401560000000, 0.428170730000000 ] mass: 79.904000 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.159286880000000, 0.389269490000000, 0.933207750000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.840713120000000, 0.889269490000000, 0.566792250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.159286880000000, 0.110730510000000, 0.433207750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.840713120000000, 0.610730510000000, 0.066792250000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 14.894013100000000, 0.000000000000000, 0.079184920000000 ] # a - [ 0.000000000000000, 16.299859200000000, 0.000000000000000 ] # b - [ -6.407934200000000, 0.000000000000000, 13.949162919999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.045979340000000, 0.060851635000000, 0.364768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.545979340000000, 0.060851635000000, 0.364768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.045979340000000, 0.560851635000000, 0.364768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.545979340000000, 0.560851635000000, 0.364768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.045979340000000, 0.060851635000000, 0.864768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.545979340000000, 0.060851635000000, 0.864768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.045979340000000, 0.560851635000000, 0.864768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.545979340000000, 0.560851635000000, 0.864768225000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.454020660000000, 0.310851635000000, 0.385231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.954020660000000, 0.310851635000000, 0.385231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.454020660000000, 0.810851635000000, 0.385231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.954020660000000, 0.810851635000000, 0.385231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.454020660000000, 0.310851635000000, 0.885231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.954020660000000, 0.310851635000000, 0.885231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.454020660000000, 0.810851635000000, 0.885231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.954020660000000, 0.810851635000000, 0.885231775000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 33 coordinates: [ 0.045979340000000, 0.189148365000000, 0.114768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.545979340000000, 0.189148365000000, 0.114768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.045979340000000, 0.689148365000000, 0.114768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.545979340000000, 0.689148365000000, 0.114768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.045979340000000, 0.189148365000000, 0.614768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 38 coordinates: [ 0.545979340000000, 0.189148365000000, 0.614768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 39 coordinates: [ 0.045979340000000, 0.689148365000000, 0.614768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 40 coordinates: [ 0.545979340000000, 0.689148365000000, 0.614768225000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 41 coordinates: [ 0.454020660000000, 0.439148365000000, 0.135231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.954020660000000, 0.439148365000000, 0.135231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.454020660000000, 0.939148365000000, 0.135231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.954020660000000, 0.939148365000000, 0.135231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.454020660000000, 0.439148365000000, 0.635231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 46 coordinates: [ 0.954020660000000, 0.439148365000000, 0.635231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 47 coordinates: [ 0.454020660000000, 0.939148365000000, 0.635231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 48 coordinates: [ 0.954020660000000, 0.939148365000000, 0.635231775000000 ] mass: 137.327000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.156138825000000, 0.327299220000000, 0.285914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.656138825000000, 0.327299220000000, 0.285914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.156138825000000, 0.827299220000000, 0.285914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.656138825000000, 0.827299220000000, 0.285914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.156138825000000, 0.327299220000000, 0.785914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.656138825000000, 0.327299220000000, 0.785914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.156138825000000, 0.827299220000000, 0.785914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.656138825000000, 0.827299220000000, 0.785914635000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.156138825000000, 0.422700780000000, 0.035914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.656138825000000, 0.422700780000000, 0.035914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.156138825000000, 0.922700780000000, 0.035914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.656138825000000, 0.922700780000000, 0.035914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.156138825000000, 0.422700780000000, 0.535914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.656138825000000, 0.422700780000000, 0.535914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.156138825000000, 0.922700780000000, 0.535914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.656138825000000, 0.922700780000000, 0.535914635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.343861175000000, 0.077299220000000, 0.464085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.843861175000000, 0.077299220000000, 0.464085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.343861175000000, 0.577299220000000, 0.464085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.843861175000000, 0.577299220000000, 0.464085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.343861175000000, 0.077299220000000, 0.964085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.843861175000000, 0.077299220000000, 0.964085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.343861175000000, 0.577299220000000, 0.964085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.843861175000000, 0.577299220000000, 0.964085365000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.343861175000000, 0.172700780000000, 0.214085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.843861175000000, 0.172700780000000, 0.214085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.343861175000000, 0.672700780000000, 0.214085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.843861175000000, 0.672700780000000, 0.214085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.343861175000000, 0.172700780000000, 0.714085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.843861175000000, 0.172700780000000, 0.714085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.343861175000000, 0.672700780000000, 0.714085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.843861175000000, 0.672700780000000, 0.714085365000000 ] mass: 79.904000 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.079643440000000, 0.194634745000000, 0.466603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.579643440000000, 0.194634745000000, 0.466603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.079643440000000, 0.694634745000000, 0.466603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.579643440000000, 0.694634745000000, 0.466603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.079643440000000, 0.194634745000000, 0.966603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.579643440000000, 0.194634745000000, 0.966603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.079643440000000, 0.694634745000000, 0.966603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.579643440000000, 0.694634745000000, 0.966603875000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.420356560000000, 0.444634745000000, 0.283396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.920356560000000, 0.444634745000000, 0.283396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.420356560000000, 0.944634745000000, 0.283396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.920356560000000, 0.944634745000000, 0.283396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.420356560000000, 0.444634745000000, 0.783396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.920356560000000, 0.444634745000000, 0.783396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.420356560000000, 0.944634745000000, 0.783396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.920356560000000, 0.944634745000000, 0.783396125000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.079643440000000, 0.055365255000000, 0.216603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.579643440000000, 0.055365255000000, 0.216603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.079643440000000, 0.555365255000000, 0.216603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.579643440000000, 0.555365255000000, 0.216603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.079643440000000, 0.055365255000000, 0.716603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.579643440000000, 0.055365255000000, 0.716603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.079643440000000, 0.555365255000000, 0.716603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.579643440000000, 0.555365255000000, 0.716603875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.420356560000000, 0.305365255000000, 0.033396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.920356560000000, 0.305365255000000, 0.033396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.420356560000000, 0.805365255000000, 0.033396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.920356560000000, 0.805365255000000, 0.033396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.420356560000000, 0.305365255000000, 0.533396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.920356560000000, 0.305365255000000, 0.533396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.420356560000000, 0.805365255000000, 0.533396125000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.920356560000000, 0.805365255000000, 0.533396125000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Ba) - [ 3.364011640000000, 0.261429790000000, 0.350868480000000 ] - [ 0.190831440000000, 2.372453460000000, -0.100038640000000 ] - [ 0.298456560000000, -0.004161990000000, 2.212055330000000 ]- # 2 (Ba) - [ 3.364011640000000, -0.261429790000000, 0.350868480000000 ] - [ -0.190831440000000, 2.372453460000000, 0.100038640000000 ] - [ 0.298456560000000, 0.004161990000000, 2.212055330000000 ]- # 3 (Ba) - [ 2.192171010000000, 0.085506920000000, -0.140257930000000 ] - [ 0.018481990000000, 2.634172720000000, 0.527496520000000 ] - [ -0.123356600000000, 0.454229150000000, 2.773087240000000 ]- # 4 (Ba) - [ 2.192171010000000, -0.085506920000000, -0.140257930000000 ] - [ -0.018481990000000, 2.634172720000000, -0.527496520000000 ] - [ -0.123356600000000, -0.454229150000000, 2.773087240000000 ]- # 5 (Ba) - [ 2.192171010000000, -0.085506920000000, -0.140257930000000 ] - [ -0.018481990000000, 2.634172720000000, -0.527496520000000 ] - [ -0.123356600000000, -0.454229150000000, 2.773087240000000 ]- # 6 (Ba) - [ 2.192171010000000, 0.085506920000000, -0.140257930000000 ] - [ 0.018481990000000, 2.634172720000000, 0.527496520000000 ] - [ -0.123356600000000, 0.454229150000000, 2.773087240000000 ]- # 7 (Br) - [ -1.128527090000000, -0.116361040000000, -0.090285250000000 ] - [ -0.081359510000000, -1.288275480000000, 0.146929180000000 ] - [ -0.086353430000000, 0.105215900000000, -1.398415330000000 ]- # 8 (Br) - [ -1.128527090000000, 0.116361040000000, -0.090285250000000 ] - [ 0.081359510000000, -1.288275480000000, -0.146929180000000 ] - [ -0.086353430000000, -0.105215900000000, -1.398415330000000 ]- # 9 (Br) - [ -1.128527090000000, 0.116361040000000, -0.090285250000000 ] - [ 0.081359510000000, -1.288275480000000, -0.146929180000000 ] - [ -0.086353430000000, -0.105215900000000, -1.398415330000000 ]- # 10 (Br) - [ -1.128527090000000, -0.116361040000000, -0.090285250000000 ] - 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