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############################################################################## |
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# # |
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# Open Babel file: element.txt # |
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# # |
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# Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison # |
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# Part of the Open Babel package, under the GNU General Public License (GPL)# |
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# # |
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# Created from the Blue Obelisk Cheminformatics Data Repository # |
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# Direct Source: http://www.blueobelisk.org/ # |
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# http://www.blueobelisk.org/repos/blueobelisk/elements.xml # |
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# (includes furhter bibliographic citation information) # |
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# # |
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# Columns represent: (used by data.cpp:OBElementTable and OBElement) # |
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# - atomic number (used as an index to the vector as well) # |
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# - elemental symbol # |
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# - covalent radii (in Angstrom) 1.6 if unknown # |
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# - "bond order" radii -- ignored, but included for compatibility # |
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# - van der Waals radii (in Angstrom) 2.0 if unknown # |
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# - maximum bond valence 6 if unknown # |
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# - IUPAC recommended atomic masses (in amu) # |
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# - Pauling electronegativity 0.0 if unknown # |
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# - ionization potential (in eV) 0.0 if unknown # |
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# - electron affinity (in eV) 0.0 if unknown # |
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# - RGB values (defaults for visualization) # |
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# - element name (in English) # |
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# # |
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############################################################################## |
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#Num Symb RCov RBO RVdW MaxBnd Mass ElNeg. Ionization ElAffinity Red Green Blue Name |
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0 Xx 0.0 0.0 0 0 0.0000 0.0 0.0 0.0 0.07 0.50 0.70 Dummy |
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1 H 0.37 0.37 1.2 1 1.00794 2.20 13.5984 0.75420375 1.00 1.00 1.00 Hydrogen |
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2 He 0.32 0.32 1.4 0 4.002602 0.0 24.5874 0 0.85 1.00 1.00 Helium |
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3 Li 1.34 1.34 2.2 1 6.941 0.98 5.3917 0.618049 0.80 0.50 1.00 Lithium |
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4 Be 0.90 0.90 1.9 2 9.012182 1.57 9.3227 0 0.76 1.00 0.00 Beryllium |
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5 B 0.82 0.82 1.8 3 10.811 2.04 8.2980 0.279723 1.00 0.71 0.71 Boron |
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6 C 0.77 0.77 1.7 4 12.0107 2.55 11.2603 1.262118 0.50 0.50 0.50 Carbon |
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7 N 0.75 0.75 1.6 4 14.0067 3.04 14.5341 -0.07 0.05 0.05 1.00 Nitrogen |
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8 O 0.73 0.73 1.55 2 15.9994 3.44 13.6181 1.4611120 1.00 0.05 0.05 Oxygen |
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9 F 0.71 0.71 1.5 1 18.9984032 3.98 17.4228 3.4011887 0.70 1.00 1.00 Fluorine |
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10 Ne 0.69 0.69 1.54 0 20.1797 0.0 21.5645 0 0.70 0.89 0.96 Neon |
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11 Na 1.54 1.54 2.4 1 22.989770 0.93 5.1391 0.547926 0.67 0.36 0.95 Sodium |
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12 Mg 1.30 1.30 2.2 2 24.3050 1.31 7.6462 0 0.54 1.00 0.00 Magnesium |
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13 Al 1.18 1.18 2.1 6 26.981538 1.61 5.9858 0.43283 0.75 0.65 0.65 Aluminium |
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14 Si 1.11 1.11 2.1 6 28.0855 1.90 8.1517 1.389521 0.50 0.60 0.60 Silicon |
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15 P 1.06 1.06 1.95 5 30.973761 2.19 10.4867 0.7465 1.00 0.50 0.00 Phosphorus |
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16 S 1.02 1.02 1.8 6 32.065 2.58 10.3600 2.0771029 1.00 1.00 0.19 Sulfur |
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17 Cl 0.99 0.99 1.8 1 35.453 3.16 12.9676 3.612724 0.12 0.94 0.12 Chlorine |
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18 Ar 0.97 0.97 1.88 0 39.948 0.0 15.7596 0 0.50 0.82 0.89 Argon |
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19 K 1.96 1.96 2.8 1 39.0983 0.82 4.3407 0.501459 0.56 0.25 0.83 Potassium |
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20 Ca 1.74 1.74 2.4 2 40.078 1.00 6.1132 0.02455 0.24 1.00 0.00 Calcium |
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21 Sc 1.44 1.44 2.3 6 44.955910 1.36 6.5615 0.188 0.90 0.90 0.90 Scandium |
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22 Ti 1.36 1.36 2.15 6 47.867 1.54 6.8281 0.084 0.75 0.76 0.78 Titanium |
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23 V 1.25 1.25 2.05 6 50.9415 1.63 6.7462 0.525 0.65 0.65 0.67 Vanadium |
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24 Cr 1.27 1.27 2.05 6 51.9961 1.66 6.7665 0.67584 0.54 0.60 0.78 Chromium |
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25 Mn 1.39 1.39 2.05 8 54.938049 1.55 7.4340 0 0.61 0.48 0.78 Manganese |
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26 Fe 1.25 1.25 2.05 6 55.845 1.83 7.9024 0.151 0.50 0.48 0.78 Iron |
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27 Co 1.26 1.26 2 6 58.933200 1.88 7.8810 0.6633 0.44 0.48 0.78 Cobalt |
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28 Ni 1.21 1.21 2 6 58.6934 1.91 7.6398 1.15716 0.36 0.48 0.76 Nickel |
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29 Cu 1.38 1.38 2 6 63.546 1.90 7.7264 1.23578 1.00 0.48 0.38 Copper |
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30 Zn 1.31 1.31 2.1 6 65.409 1.65 9.3942 0 0.49 0.50 0.69 Zinc |
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31 Ga 1.26 1.26 2.1 3 69.723 1.81 5.9993 0.41 0.76 0.56 0.56 Gallium |
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32 Ge 1.22 1.22 2.1 4 72.64 2.01 7.8994 1.232712 0.40 0.56 0.56 Germanium |
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33 As 1.19 1.19 2.05 3 74.92160 2.18 9.7886 0.814 0.74 0.50 0.89 Arsenic |
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34 Se 1.16 1.16 1.9 2 78.96 2.55 9.7524 2.02067 1.00 0.63 0.00 Selenium |
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35 Br 1.14 1.14 1.9 1 79.904 2.96 11.8138 3.3635880 0.65 0.16 0.16 Bromine |
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36 Kr 1.10 1.10 2.02 0 83.798 3.00 13.9996 0 0.36 0.72 0.82 Krypton |
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37 Rb 2.11 2.11 2.9 1 85.4678 0.82 4.1771 0.485916 0.44 0.18 0.69 Rubidium |
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38 Sr 1.92 1.92 2.55 2 87.62 0.95 5.6949 0.05206 0.00 1.00 0.00 Strontium |
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39 Y 1.62 1.62 2.4 6 88.90585 1.22 6.2173 0.307 0.58 1.00 1.00 Yttrium |
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40 Zr 1.48 1.48 2.3 6 91.224 1.33 6.6339 0.426 0.58 0.88 0.88 Zirconium |
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41 Nb 1.37 1.37 2.15 6 92.90638 1.6 6.7589 0.893 0.45 0.76 0.79 Niobium |
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42 Mo 1.45 1.45 2.1 6 95.94 2.16 7.0924 0.7472 0.33 0.71 0.71 Molybdenum |
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43 Tc 1.56 1.56 2.05 6 98 1.9 7.28 0.55 0.23 0.62 0.62 Technetium |
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44 Ru 1.26 1.26 2.05 6 101.07 2.2 7.3605 1.04638 0.14 0.56 0.56 Ruthenium |
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45 Rh 1.35 1.35 2 6 102.90550 2.28 7.4589 1.14289 0.04 0.49 0.55 Rhodium |
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46 Pd 1.31 1.31 2.05 6 106.42 2.20 8.3369 0.56214 0.00 0.41 0.52 Palladium |
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47 Ag 1.53 1.53 2.1 6 107.8682 1.93 7.5762 1.30447 0.88 0.88 1.00 Silver |
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48 Cd 1.48 1.48 2.2 6 112.411 1.69 8.9938 0 1.00 0.85 0.56 Cadmium |
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49 In 1.44 1.44 2.2 3 114.818 1.78 5.7864 0.404 0.65 0.46 0.45 Indium |
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50 Sn 1.41 1.41 2.25 4 118.710 1.96 7.3439 1.112066 0.40 0.50 0.50 Tin |
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51 Sb 1.38 1.38 2.2 3 121.760 2.05 8.6084 1.047401 0.62 0.39 0.71 Antimony |
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52 Te 1.35 1.35 2.1 2 127.60 2.1 9.0096 1.970875 0.83 0.48 0.00 Tellurium |
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53 I 1.33 1.33 2.1 1 126.90447 2.66 10.4513 3.059038 0.58 0.00 0.58 Iodine |
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54 Xe 1.30 1.30 2.16 0 131.293 2.6 12.1298 0 0.26 0.62 0.69 Xenon |
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55 Cs 2.25 2.25 3 1 132.90545 0.79 3.8939 0.471626 0.34 0.09 0.56 Caesium |
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56 Ba 1.98 1.98 2.7 2 137.327 0.89 5.2117 0.14462 0.00 0.79 0.00 Barium |
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57 La 1.69 1.69 2.5 12 138.9055 1.10 5.5769 0.47 0.44 0.83 1.00 Lanthanum |
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58 Ce 1.6 1.6 2.48 6 140.116 1.12 5.5387 0.5 1.00 1.00 0.78 Cerium |
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59 Pr 1.6 1.6 2.47 6 140.90765 1.13 5.473 0.5 0.85 1.00 0.78 Praseodymium |
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60 Nd 1.6 1.6 2.45 6 144.24 1.14 5.5250 0.5 0.78 1.00 0.78 Neodymium |
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61 Pm 1.6 1.6 2.43 6 145 0.0 5.582 0.5 0.64 1.00 0.78 Promethium |
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62 Sm 1.6 1.6 2.42 6 150.36 1.17 5.6437 0.5 0.56 1.00 0.78 Samarium |
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63 Eu 1.6 1.6 2.4 6 151.964 0.0 5.6704 0.5 0.38 1.00 0.78 Europium |
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64 Gd 1.6 1.6 2.38 6 157.25 1.20 6.1498 0.5 0.27 1.00 0.78 Gadolinium |
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65 Tb 1.6 1.6 2.37 6 158.92534 0.0 5.8638 0.5 0.19 1.00 0.78 Terbium |
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66 Dy 1.6 1.6 2.35 6 162.500 1.22 5.9389 0.5 0.12 1.00 0.78 Dysprosium |
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67 Ho 1.6 1.6 2.33 6 164.93032 1.23 6.0215 0.5 0.00 1.00 0.61 Holmium |
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68 Er 1.6 1.6 2.32 6 167.259 1.24 6.1077 0.5 0.00 0.90 0.46 Erbium |
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69 Tm 1.6 1.6 2.3 6 168.93421 1.25 6.1843 0.5 0.00 0.83 0.32 Thulium |
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70 Yb 1.6 1.6 2.28 6 173.04 0.0 6.2542 0.5 0.00 0.75 0.22 Ytterbium |
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71 Lu 1.60 1.60 2.27 6 174.967 1.27 5.4259 0.5 0.00 0.67 0.14 Lutetium |
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72 Hf 1.50 1.50 2.25 6 178.49 1.3 6.8251 0 0.30 0.76 1.00 Hafnium |
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73 Ta 1.38 1.38 2.2 6 180.9479 1.5 7.5496 0.322 0.30 0.65 1.00 Tantalum |
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74 W 1.46 1.46 2.1 6 183.84 2.36 7.8640 0.815 0.13 0.58 0.84 Tungsten |
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75 Re 1.59 1.59 2.05 6 186.207 1.9 7.8335 0.15 0.15 0.49 0.67 Rhenium |
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76 Os 1.28 1.28 2 6 190.23 2.2 8.4382 1.07780 0.15 0.40 0.59 Osmium |
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77 Ir 1.37 1.37 2 6 192.217 2.20 8.9670 1.56436 0.09 0.33 0.53 Iridium |
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78 Pt 1.28 1.28 2.05 6 195.078 2.28 8.9588 2.12510 0.96 0.93 0.82 Platinum |
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79 Au 1.44 1.44 2.1 6 196.96655 2.54 9.2255 2.30861 0.80 0.82 0.12 Gold |
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80 Hg 1.49 1.49 2.05 6 200.59 2.00 10.4375 0 0.71 0.71 0.76 Mercury |
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81 Tl 1.48 1.48 2.2 3 204.3833 1.62 6.1082 0.377 0.65 0.33 0.30 Thallium |
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82 Pb 1.47 1.47 2.3 4 207.2 2.33 7.4167 0.364 0.34 0.35 0.38 Lead |
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83 Bi 1.46 1.46 2.3 3 208.98038 2.02 7.2855 0.942363 0.62 0.31 0.71 Bismuth |
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84 Po 1.6 1.6 2 2 209 2.0 8.414 1.9 0.67 0.36 0.00 Polonium |
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85 At 1.6 1.6 2 1 210 2.2 0 2.8 0.46 0.31 0.27 Astatine |
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86 Rn 1.45 1.45 2 0 222 0.0 10.7485 0 0.26 0.51 0.59 Radon |
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87 Fr 1.6 1.6 2 1 223 0.7 4.0727 0.0 0.26 0.00 0.40 Francium |
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88 Ra 1.6 1.6 2 2 226 0.9 5.2784 0.0 0.00 0.49 0.00 Radium |
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89 Ac 1.6 1.6 2 6 227 1.1 5.17 0.0 0.44 0.67 0.98 Actinium |
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90 Th 1.6 1.6 2.4 6 232.0381 1.3 6.3067 0.0 0.00 0.73 1.00 Thorium |
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91 Pa 1.6 1.6 2 6 231.03588 1.5 5.89 0.0 0.00 0.63 1.00 Protactinium |
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92 U 1.6 1.6 2.3 6 238.02891 1.38 6.1941 0.0 0.00 0.56 1.00 Uranium |
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93 Np 1.6 1.6 2 6 237 1.36 6.2657 0.0 0.00 0.50 1.00 Neptunium |
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94 Pu 1.6 1.6 2 6 244 1.28 6.0260 0.0 0.00 0.42 1.00 Plutonium |
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95 Am 1.6 1.6 2 6 243 1.3 5.9738 0.0 0.33 0.36 0.95 Americium |
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96 Cm 1.6 1.6 2 6 247 1.3 5.9914 0.0 0.47 0.36 0.89 Curium |
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97 Bk 1.6 1.6 2 6 247 1.3 6.1979 0.0 0.54 0.31 0.89 Berkelium |
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98 Cf 1.6 1.6 2 6 251 1.3 6.2817 0.0 0.63 0.21 0.83 Californium |
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99 Es 1.6 1.6 2 6 252 1.3 6.42 0.0 0.70 0.12 0.83 Einsteinium |
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100 Fm 1.6 1.6 2 6 257 1.3 6.50 0.0 0.70 0.12 0.73 Fermium |
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101 Md 1.6 1.6 2 6 258 1.3 6.58 0.0 0.70 0.05 0.65 Mendelevium |
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102 No 1.6 1.6 2 6 259 1.3 6.65 0.0 0.74 0.05 0.53 Nobelium |
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103 Lr 1.6 1.6 2 6 262 0.0 4.9 0.0 0.78 0.00 0.40 Lawrencium |
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104 Rf 1.6 1.6 2 6 261 0.0 6.0 0.0 0.80 0.00 0.35 Rutherfordium |
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105 Db 1.6 1.6 2 6 262 0.0 0.0 0.0 0.82 0.00 0.31 Dubnium |
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106 Sg 1.6 1.6 2 6 266 0.0 0.0 0.0 0.85 0.00 0.27 Seaborgium |
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107 Bh 1.6 1.6 2 6 264 0.0 0.0 0.0 0.88 0.00 0.22 Bohrium |
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108 Hs 1.6 1.6 2 6 277 0.0 0.0 0.0 0.90 0.00 0.18 Hassium |
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109 Mt 1.6 1.6 2 6 268 0.0 0.0 0.0 0.92 0.00 0.15 Meitnerium |
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110 Ds 1.6 1.6 2.0 6 281 0.0 0.0 0.0 0.93 0.00 0.14 Darmstadtium |
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111 Rg 1.6 1.6 2.0 6 272 0.0 0.0 0.0 0.94 0.00 0.13 Roentgenium |
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112 Uub 1.6 1.6 2.0 6 285 0.0 0.0 0.0 0.95 0.00 0.12 Ununbium |
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113 Uut 1.6 1.6 2.0 6 284 0.0 0.0 0.0 0.96 0.00 0.11 Ununtrium |
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114 Uuq 1.6 1.6 2.0 6 289 0.0 0.0 0.0 0.97 0.00 0.10 Ununquadium |
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115 Uup 1.6 1.6 2.0 6 288 0.0 0.0 0.0 0.98 0.00 0.09 Ununpentium |
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116 Uuh 1.6 1.6 2.0 6 292 0.0 0.0 0.0 0.99 0.00 0.08 Ununhexium |
