# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9cfcea7-8964-44f4-954f-d933890ff003/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 NaInI4 / P2_1/c (14) / materials id 28570](https://mdr.nims.go.jp/datasets/7aa381c3-2aec-471e-a144-87796084bcb6) ## 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, 1 ]primitive_cell: lattice: - [ 8.467482270000000, 0.000000000000000, 0.013348320000000 ] # a - [ 0.000000000000000, 7.620497450000000, 0.000000000000000 ] # b - [ -0.824469180000000, 0.000000000000000, 15.315257590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.151676640000000, 0.008557740000000, 0.370868450000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.848323360000000, 0.508557740000000, 0.129131550000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.848323360000000, 0.991442260000000, 0.629131550000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.151676640000000, 0.491442260000000, 0.870868450000000 ] mass: 22.989769 - symbol: In # 5 coordinates: [ 0.298254880000000, 0.806515970000000, 0.599253010000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.701745120000000, 0.306515970000000, 0.900746990000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.701745120000000, 0.193484030000000, 0.400746990000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.298254880000000, 0.693484030000000, 0.099253010000000 ] mass: 114.818000 - symbol: I # 9 coordinates: [ 0.330284970000000, 0.669453320000000, 0.437778940000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.669715030000000, 0.169453320000000, 0.062221060000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.669715030000000, 0.330546680000000, 0.562221060000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.330284970000000, 0.830546680000000, 0.937778940000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.812624360000000, 0.855484590000000, 0.425950680000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.187375640000000, 0.355484590000000, 0.074049320000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.187375640000000, 0.144515410000000, 0.574049320000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.812624360000000, 0.644515410000000, 0.925950680000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.052502590000000, 0.638634710000000, 0.676548810000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.947497410000000, 0.138634710000000, 0.823451190000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.947497410000000, 0.361365290000000, 0.323451190000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.052502590000000, 0.861365290000000, 0.176548810000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.562879340000000, 0.785500290000000, 0.705863240000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.437120660000000, 0.285500290000000, 0.794136760000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.437120660000000, 0.214499710000000, 0.294136760000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.562879340000000, 0.714499710000000, 0.205863240000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.118088838160540, 0.000000000000000, 0.006357098925254 ] # a* - [ 0.000000000000000, 0.131225029148196, 0.000000000000000 ] # b* - [ -0.000102922695941, 0.000000000000000, 0.065288823092480 ] # c*unit_cell: lattice: - [ 8.467482270000000, 0.000000000000000, 0.013348320000000 ] # a - [ 0.000000000000000, 7.620497450000000, 0.000000000000000 ] # b - [ -0.824469180000000, 0.000000000000000, 15.315257590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.151676640000000, 0.008557740000000, 0.370868450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.848323360000000, 0.508557740000000, 0.129131550000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.848323360000000, 0.991442260000000, 0.629131550000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.151676640000000, 0.491442260000000, 0.870868450000000 ] mass: 22.989769 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.298254880000000, 0.806515970000000, 0.599253010000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.701745120000000, 0.306515970000000, 0.900746990000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.701745120000000, 0.193484030000000, 0.400746990000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.298254880000000, 0.693484030000000, 0.099253010000000 ] mass: 114.818000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.330284970000000, 0.669453320000000, 0.437778940000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.669715030000000, 0.169453320000000, 0.062221060000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.669715030000000, 0.330546680000000, 0.562221060000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.330284970000000, 0.830546680000000, 0.937778940000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.812624360000000, 0.855484590000000, 0.425950680000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.187375640000000, 0.355484590000000, 0.074049320000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.187375640000000, 0.144515410000000, 0.574049320000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.812624360000000, 0.644515410000000, 0.925950680000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.052502590000000, 0.638634710000000, 0.676548810000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.947497410000000, 0.138634710000000, 0.823451190000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.947497410000000, 0.361365290000000, 0.323451190000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.052502590000000, 0.861365290000000, 0.176548810000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.562879340000000, 0.785500290000000, 0.705863240000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.437120660000000, 0.285500290000000, 0.794136760000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.437120660000000, 0.214499710000000, 0.294136760000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.562879340000000, 0.714499710000000, 0.205863240000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 16.934964539999999, 0.000000000000000, 0.026696640000000 ] # a - [ 0.000000000000000, 15.240994900000000, 0.000000000000000 ] # b - [ -0.824469180000000, 0.000000000000000, 15.315257590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.075838320000000, 0.004278870000000, 0.370868450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.575838320000000, 0.004278870000000, 0.370868450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.075838320000000, 0.504278870000000, 0.370868450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.575838320000000, 0.504278870000000, 0.370868450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.424161680000000, 0.254278870000000, 0.129131550000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.924161680000000, 0.254278870000000, 0.129131550000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.424161680000000, 0.754278870000000, 0.129131550000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.924161680000000, 0.754278870000000, 0.129131550000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.424161680000000, 0.495721130000000, 0.629131550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.924161680000000, 0.495721130000000, 0.629131550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.424161680000000, 0.995721130000000, 0.629131550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.924161680000000, 0.995721130000000, 0.629131550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.075838320000000, 0.245721130000000, 0.870868450000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.575838320000000, 0.245721130000000, 0.870868450000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.075838320000000, 0.745721130000000, 0.870868450000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.575838320000000, 0.745721130000000, 0.870868450000000 ] mass: 22.989769 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.149127440000000, 0.403257985000000, 0.599253010000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.649127440000000, 0.403257985000000, 0.599253010000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.149127440000000, 0.903257985000000, 0.599253010000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.649127440000000, 0.903257985000000, 0.599253010000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.350872560000000, 0.153257985000000, 0.900746990000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.850872560000000, 0.153257985000000, 0.900746990000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.350872560000000, 0.653257985000000, 0.900746990000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.850872560000000, 0.653257985000000, 0.900746990000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.350872560000000, 0.096742015000000, 0.400746990000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.850872560000000, 0.096742015000000, 0.400746990000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.350872560000000, 0.596742015000000, 0.400746990000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.850872560000000, 0.596742015000000, 0.400746990000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.149127440000000, 0.346742015000000, 0.099253010000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.649127440000000, 0.346742015000000, 0.099253010000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.149127440000000, 0.846742015000000, 0.099253010000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.649127440000000, 0.846742015000000, 0.099253010000000 ] mass: 114.818000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.165142485000000, 0.334726660000000, 0.437778940000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.665142485000000, 0.334726660000000, 0.437778940000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.165142485000000, 0.834726660000000, 0.437778940000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.665142485000000, 0.834726660000000, 0.437778940000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.334857515000000, 0.084726660000000, 0.062221060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.834857515000000, 0.084726660000000, 0.062221060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.334857515000000, 0.584726660000000, 0.062221060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.834857515000000, 0.584726660000000, 0.062221060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.334857515000000, 0.165273340000000, 0.562221060000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.834857515000000, 0.165273340000000, 0.562221060000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.334857515000000, 0.665273340000000, 0.562221060000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.834857515000000, 0.665273340000000, 0.562221060000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.165142485000000, 0.415273340000000, 0.937778940000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.665142485000000, 0.415273340000000, 0.937778940000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.165142485000000, 0.915273340000000, 0.937778940000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.665142485000000, 0.915273340000000, 0.937778940000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.406312180000000, 0.427742295000000, 0.425950680000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.906312180000000, 0.427742295000000, 0.425950680000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.406312180000000, 0.927742295000000, 0.425950680000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.906312180000000, 0.927742295000000, 0.425950680000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.093687820000000, 0.177742295000000, 0.074049320000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.593687820000000, 0.177742295000000, 0.074049320000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.093687820000000, 0.677742295000000, 0.074049320000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.593687820000000, 0.677742295000000, 0.074049320000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.093687820000000, 0.072257705000000, 0.574049320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.593687820000000, 0.072257705000000, 0.574049320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.093687820000000, 0.572257705000000, 0.574049320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.593687820000000, 0.572257705000000, 0.574049320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.406312180000000, 0.322257705000000, 0.925950680000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.906312180000000, 0.322257705000000, 0.925950680000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.406312180000000, 0.822257705000000, 0.925950680000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.906312180000000, 0.822257705000000, 0.925950680000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.026251295000000, 0.319317355000000, 0.676548810000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.526251295000000, 0.319317355000000, 0.676548810000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.026251295000000, 0.819317355000000, 0.676548810000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.526251295000000, 0.819317355000000, 0.676548810000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.473748705000000, 0.069317355000000, 0.823451190000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.973748705000000, 0.069317355000000, 0.823451190000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.473748705000000, 0.569317355000000, 0.823451190000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.973748705000000, 0.569317355000000, 0.823451190000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.473748705000000, 0.180682645000000, 0.323451190000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.973748705000000, 0.180682645000000, 0.323451190000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.473748705000000, 0.680682645000000, 0.323451190000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.973748705000000, 0.680682645000000, 0.323451190000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.026251295000000, 0.430682645000000, 0.176548810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.526251295000000, 0.430682645000000, 0.176548810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.026251295000000, 0.930682645000000, 0.176548810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.526251295000000, 0.930682645000000, 0.176548810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.281439670000000, 0.392750145000000, 0.705863240000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.781439670000000, 0.392750145000000, 0.705863240000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.281439670000000, 0.892750145000000, 0.705863240000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.781439670000000, 0.892750145000000, 0.705863240000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.218560330000000, 0.142750145000000, 0.794136760000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.718560330000000, 0.142750145000000, 0.794136760000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.218560330000000, 0.642750145000000, 0.794136760000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.718560330000000, 0.642750145000000, 0.794136760000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.218560330000000, 0.107249855000000, 0.294136760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.718560330000000, 0.107249855000000, 0.294136760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.218560330000000, 0.607249855000000, 0.294136760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.718560330000000, 0.607249855000000, 0.294136760000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.281439670000000, 0.357249855000000, 0.205863240000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.781439670000000, 0.357249855000000, 0.205863240000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.281439670000000, 0.857249855000000, 0.205863240000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.781439670000000, 0.857249855000000, 0.205863240000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.326291890000000, 0.002110670000000, -0.101103420000000 ] - [ -0.058563020000000, 1.015014900000000, -0.035345580000000 ] - [ 0.138478570000000, -0.020013320000000, 1.291034370000000 ]- # 2 (Na) - [ 1.326291890000000, -0.002110670000000, -0.101103420000000 ] - [ 0.058563020000000, 1.015014900000000, 0.035345580000000 ] - [ 0.138478570000000, 0.020013320000000, 1.291034370000000 ]- # 3 (Na) - [ 1.326291890000000, 0.002110670000000, -0.101103420000000 ] - [ -0.058563020000000, 1.015014900000000, -0.035345580000000 ] - [ 0.138478570000000, -0.020013320000000, 1.291034370000000 ]- # 4 (Na) - [ 1.326291890000000, -0.002110670000000, -0.101103420000000 ] - [ 0.058563020000000, 1.015014900000000, 0.035345580000000 ] - [ 0.138478570000000, 0.020013320000000, 1.291034370000000 ]- # 5 (In) - [ 2.543839750000000, -0.003246890000000, 0.115174960000000 ] - [ -0.095144430000000, 2.287021730000000, -0.136548610000000 ] - [ -0.005302570000000, 0.037736750000000, 2.461635040000000 ]- # 6 (In) - [ 2.543839750000000, 0.003246890000000, 0.115174960000000 ] - [ 0.095144430000000, 2.287021730000000, 0.136548610000000 ] - [ -0.005302570000000, -0.037736750000000, 2.461635040000000 ]- # 7 (In) - [ 2.543839750000000, -0.003246890000000, 0.115174960000000 ] - [ -0.095144430000000, 2.287021730000000, -0.136548610000000 ] - [ -0.005302570000000, 0.037736750000000, 2.461635040000000 ]- # 8 (In) - [ 2.543839750000000, 0.003246890000000, 0.115174960000000 ] - [ 0.095144430000000, 2.287021730000000, 0.136548610000000 ] - [ -0.005302570000000, -0.037736750000000, 2.461635040000000 ]- # 9 (I) - [ -0.500760130000000, 0.079758470000000, 0.034640090000000 ] - [ 0.129320670000000, -0.643219490000000, -0.205866210000000 ] - [ -0.061181670000000, -0.217322070000000, -1.240838630000000 ]- # 10 (I) - [ -0.500760130000000, -0.079758470000000, 0.034640090000000 ] - [ -0.129320670000000, -0.643219490000000, 0.205866210000000 ] - [ -0.061181670000000, 0.217322070000000, -1.240838630000000 ]- # 11 (I) - [ -0.500760130000000, 0.079758470000000, 0.034640090000000 ] - [ 0.129320670000000, -0.643219490000000, -0.205866210000000 ] - [ -0.061181670000000, -0.217322070000000, -1.240838630000000 ]- # 12 (I) - [ -0.500760130000000, -0.079758470000000, 0.034640090000000 ] - [ -0.129320670000000, -0.643219490000000, 0.205866210000000 ] - [ -0.061181670000000, 0.217322070000000, -1.240838630000000 ]- # 13 (I) - [ -0.783481960000000, 0.160504850000000, -0.111221260000000 ] - [ 0.341574970000000, -1.199675250000000, 0.143320110000000 ] - [ -0.082592420000000, -0.021052370000000, -0.862238660000000 ]- # 14 (I) - [ -0.783481960000000, -0.160504850000000, -0.111221260000000 ] - [ -0.341574970000000, -1.199675250000000, -0.143320110000000 ] - [ -0.082592420000000, 0.021052370000000, -0.862238660000000 ]- # 15 (I) - [ -0.783481960000000, 0.160504850000000, -0.111221260000000 ] - [ 0.341574970000000, -1.199675250000000, 0.143320110000000 ] - [ -0.082592420000000, -0.021052370000000, -0.862238660000000 ]- # 16 (I) - [ -0.783481960000000, -0.160504850000000, -0.111221260000000 ] - [ -0.341574970000000, -1.199675250000000, -0.143320110000000 ] - [ -0.082592420000000, 0.021052370000000, -0.862238660000000 ]- # 17 (I) - [ -1.233737130000000, -0.166862530000000, 0.357713560000000 ] - [ -0.191325270000000, -0.933901040000000, 0.391382530000000 ] - [ 0.287021730000000, 0.323777910000000, -0.894862710000000 ]- # 18 (I) - [ -1.233737130000000, 0.166862530000000, 0.357713560000000 ] - [ 0.191325270000000, -0.933901040000000, -0.391382530000000 ] - [ 0.287021730000000, -0.323777910000000, -0.894862710000000 ]- # 19 (I) - [ -1.233737130000000, -0.166862530000000, 0.357713560000000 ] - [ -0.191325270000000, -0.933901040000000, 0.391382530000000 ] - [ 0.287021730000000, 0.323777910000000, -0.894862710000000 ]- # 20 (I) - [ -1.233737130000000, 0.166862530000000, 0.357713560000000 ] - [ 0.191325270000000, -0.933901040000000, -0.391382530000000 ] - [ 0.287021730000000, -0.323777910000000, -0.894862710000000 ]- # 21 (I) - [ -1.352152430000000, -0.099836550000000, -0.295203940000000 ] - [ -0.060804440000000, -0.525240840000000, -0.010952980000000 ] - [ -0.276423640000000, -0.037691690000000, -0.754729420000000 ]- # 22 (I) - [ -1.352152430000000, 0.099836550000000, -0.295203940000000 ] - [ 0.060804440000000, -0.525240840000000, 0.010952980000000 ] - [ -0.276423640000000, 0.037691690000000, -0.754729420000000 ]- # 23 (I) - [ -1.352152430000000, -0.099836550000000, -0.295203940000000 ] - [ -0.060804440000000, -0.525240840000000, -0.010952980000000 ] - [ -0.276423640000000, -0.037691690000000, -0.754729420000000 ]- # 24 (I) - 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