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/*
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
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*
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* The University of Notre Dame grants you ("Licensee") a
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* non-exclusive, royalty free, license to use, modify and
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* redistribute this software in source and binary code form, provided
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* that the following conditions are met:
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*
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* 1. Acknowledgement of the program authors must be made in any
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* publication of scientific results based in part on use of the
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* program. An acceptable form of acknowledgement is citation of
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* the article in which the program was described (Matthew
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
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* Parallel Simulation Engine for Molecular Dynamics,"
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* J. Comput. Chem. 26, pp. 252-271 (2005))
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*
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* 2. Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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*
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* 3. Redistributions in binary form must reproduce the above copyright
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* notice, this list of conditions and the following disclaimer in the
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* documentation and/or other materials provided with the
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* distribution.
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*
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* This software is provided "AS IS," without a warranty of any
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* kind. All express or implied conditions, representations and
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* warranties, including any implied warranty of merchantability,
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* fitness for a particular purpose or non-infringement, are hereby
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* excluded. The University of Notre Dame and its licensors shall not
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* be liable for any damages suffered by licensee as a result of
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* using, modifying or distributing the software or its
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* derivatives. In no event will the University of Notre Dame or its
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* licensors be liable for any lost revenue, profit or data, or for
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* direct, indirect, special, consequential, incidental or punitive
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* damages, however caused and regardless of the theory of liability,
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* arising out of the use of or inability to use software, even if the
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* University of Notre Dame has been advised of the possibility of
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* such damages.
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*/
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#ifndef VISITORS_ATOMNAMEVISITOR_HPP
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#define VISITORS_ATOMNAMEVISITOR_HPP
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#include "visitors/BaseVisitor.hpp"
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#include "visitors/AtomData.hpp"
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#include <string>
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#include <map>
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#include "visitors/AtomVisitor.hpp"
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#include "primitives/DirectionalAtom.hpp"
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#include "primitives/RigidBody.hpp"
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namespace oopse {
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class AtomNameVisitor : public BaseVisitor {
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public:
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AtomNameVisitor(SimInfo* info);
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AtomNameVisitor(SimInfo* info, const std::string& atomTypeFile);
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virtual void visit(Atom* atom) {visitAtom(atom);}
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virtual void visit(DirectionalAtom* datom) {visitAtom(static_cast<Atom*>(datom));}
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virtual void visit(RigidBody* rb);
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virtual const std::string toString();
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private:
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void visitAtom(Atom* atom);
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void readAtomTypes(std::istream& is);
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std::string getBaseAtomTypeName(const std::string& atomTypeName);
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typedef std::map<std::string, std::string> MapType;
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MapType atomNames_;
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SimInfo* info_;
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};
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const char defaultAtomTypeTable[] = {
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"#Atom Type Base Atom Type Atomic Number Atomic Mass Van derWaals Radius Covalent Radius Red Green Blue \n "
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"X X 0 0.0 1.0 0.0 255 20 147 \n "
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"H H 1 1.008 1.2 0.32 250 235 215 \n "
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"He He 2 4.003 1.4 0.93 255 192 203 \n "
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"Li Li 3 6.941 1.82 1.23 178 34 34 \n "
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"Be Be 4 9.0122 1.3725 0.9 34 139 34 \n "
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"B B 5 10.811 0.795 0.82 0 255 0 \n "
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"C C 6 12.011 1.7 0.77 112 128 144 \n "
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"N N 7 14.007 1.55 0.75 0 191 255 \n "
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"O O 8 15.999 1.52 0.73 255 0 0 \n "
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"F F 9 18.998 1.47 0.72 218 165 32 \n "
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"Ne Ne 10 20.18 1.54 0.71 255 105 180 \n "
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"Na Na 11 22.99 2.27 1.54 0 0 255 \n "
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"Na+ Na 11 22.99 2.27 1.54 0 0 255 \n "
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"Mg Mg 12 24.312 1.73 1.36 34 139 34 \n "
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"Al Al 13 26.982 1.7 1.18 190 190 190 \n "
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"Si Si 14 28.086 2.1 1.11 218 165 32 \n "
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"P P 15 30.974 1.8 1.06 255 165 0 \n "
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"S S 16 32.06 1.8 1.02 255 255 0 \n "
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"Cl Cl 17 35.453 1.75 0.99 0 255 0 \n "
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"Cl- Cl 17 35.453 1.75 0.99 0 255 0 \n "
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"Ar Ar 18 39.948 1.88 0.98 255 192 203 \n "
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"K K 19 39.098 2.75 2.03 255 20 147 \n "
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"Ca Ca 20 40.078 2.45 1.74 128 128 128 \n "
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"Sc Sc 21 44.956 1.37 1.44 190 190 190 \n "
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"Ti Ti 22 47.9 1.37 1.32 190 190 190 \n "
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"V V 23 50.941 1.37 1.22 190 190 190 \n "
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"Cr Cr 24 51.996 1.37 1.18 190 190 190 \n "
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"Mn Mn 25 54.938 1.37 1.17 190 190 190 \n "
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"Fe Fe 26 55.847 1.456 1.17 255 165 0 \n "
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"Co Co 27 58.933 0.88 1.16 165 42 42 \n "
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"Ni Ni 28 58.71 0.69 1.15 165 42 42 \n "
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"Cu Cu 29 63.54 0.72 1.17 165 42 42 \n "
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"Zn Zn 30 65.37 0.74 1.25 165 42 42 \n "
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"Ga Ga 31 69.72 1.37 1.26 165 42 42 \n "
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"Ge Ge 32 72.59 1.95 1.22 85 107 47 \n "
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"As As 33 74.9216 1.85 1.2 253 245 230 \n "
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"Se Se 34 78.96 1.9 1.16 152 251 152 \n "
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"Br Br 35 79.904 1.85 1.14 165 42 42 \n "
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"Kr Kr 36 83.8 2.02 1.12 50 205 50 \n "
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"Rb Rb 37 85.47 1.58 2.16 165 42 42 \n "
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"Sr Sr 38 87.62 2.151 1.91 190 190 190 \n "
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"Y Y 39 88.9059 1.801 1.62 190 190 190 \n "
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"Zr Zr 40 91.224 1.602 1.45 190 190 190 \n "
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"Nb Nb 41 92.9064 1.468 1.34 190 190 190 \n "
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"Mo Mo 42 95.94 1.526 1.3 255 127 80 \n "
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"Tc Tc 43 98.0 1.36 1.27 190 190 190 \n "
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"Ru Ru 44 101.07 1.339 1.25 190 190 190 \n "
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"Rh Rh 45 102.906 1.345 1.25 190 190 190 \n "
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"Pd Pd 46 106.42 1.376 1.28 190 190 190 \n "
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"Ag Ag 47 107.87 1.27 1.34 190 190 190 \n "
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"Cd Cd 48 112.41 1.424 1.48 255 140 0 \n "
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"In In 49 114.82 1.663 1.44 190 190 190 \n "
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"Sn Sn 50 118.71 2.1 1.41 190 190 190 \n "
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"Sb Sb 51 121.75 2.05 1.4 190 190 190 \n "
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"Te Te 52 127.6 2.06 1.36 190 190 190 \n "
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"I I 53 129.905 1.98 1.33 160 32 240 \n "
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"Xe Xe 54 131.29 2.0 1.31 255 105 180 \n "
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"Cs Cs 55 132.905 1.84 2.35 165 42 42 \n "
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"Ba Ba 56 137.33 2.243 1.98 190 190 190 \n "
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"La La 57 138.906 1.877 1.69 190 190 190 \n "
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"Lu Lu 71 174.967 2.17 1.6 190 190 190 \n "
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"Hf Hf 72 178.49 1.58 1.44 190 190 190 \n "
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"Ta Ta 73 180.948 1.467 1.34 190 190 190 \n "
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142 |
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"W W 74 183.85 1.534 1.3 64 224 208 \n "
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143 |
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"Re Re 75 186.207 1.375 1.28 190 190 190 \n "
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144 |
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"Os Os 76 190.2 1.353 1.26 190 190 190 \n "
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"Ir Ir 77 192.22 1.357 1.27 190 190 190 \n "
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"Pt Pt 78 195.08 1.75 1.3 190 190 190 \n "
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147 |
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"Au Au 79 196.967 1.66 1.34 255 215 0 \n "
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148 |
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"Hg Hg 80 200.59 1.55 1.49 190 190 190 \n "
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"Tl Tl 81 204.383 1.96 1.48 190 190 190 \n "
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"Pb Pb 82 207.2 2.02 1.47 190 190 190 \n "
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151 |
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"Bi Bi 83 208.98 2.15 1.46 255 181 197 \n "
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152 |
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"LP X 0 0.0 1.0 0.0 255 20 147 \n "
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153 |
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"PD X 0 0.0 0.0 0.0 0 0 0 \n "
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154 |
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"DM X 0 0.0 0.0 0.0 0 0 0 \n "
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155 |
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"1 H 1 1.008 1.2 0.32 250 235 215 \n "
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156 |
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"H3 H 1 1.008 1.25 0.32 250 235 215 \n "
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157 |
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"HALI H 1 1.008 1.25 0.32 250 235 215 \n "
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158 |
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"HARO H 1 1.008 1.25 0.32 250 235 215 \n "
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159 |
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"HC H 1 1.008 1.25 0.32 250 235 215 \n "
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160 |
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"HHBN H 1 1.008 1.25 0.32 250 235 215 \n "
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161 |
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"HN H 1 1.008 1.25 0.32 250 235 215 \n "
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162 |
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"HO H 1 1.008 1.25 0.32 250 235 215 \n "
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163 |
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"HS H 1 1.008 1.25 0.32 250 235 215 \n "
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164 |
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"HE He 2 4.003 1.4 0.93 255 192 203 \n "
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165 |
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"3 Li 3 6.941 1.82 1.23 178 34 34 \n "
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166 |
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"LI Li 3 6.941 1.82 1.23 178 34 34 \n "
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167 |
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"5 B 5 10.811 0.795 0.82 0 255 0 \n "
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168 |
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"6 C 6 12.011 1.7 0.77 112 128 144 \n "
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169 |
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"C1 C 6 12.011 1.5 0.77 112 128 144 \n "
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170 |
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"C2 C 6 12.011 1.5 0.77 112 128 144 \n "
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171 |
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"C3 C 6 12.011 1.65 0.77 112 128 144 \n "
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172 |
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"CA C 6 12.011 1.5 0.77 112 128 144 \n "
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173 |
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"CAR C 6 12.011 1.5 0.77 112 128 144 \n "
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174 |
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"CARO C 6 12.011 1.5 0.77 112 128 144 \n "
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175 |
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"CB C 6 12.011 1.5 0.77 112 128 144 \n "
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176 |
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"CD C 6 12.011 1.5 0.77 112 128 144 \n "
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177 |
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"CD1 C 6 12.011 1.5 0.77 112 128 144 \n "
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178 |
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"CD2 C 6 12.011 1.5 0.77 112 128 144 \n "
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179 |
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"CE1 C 6 12.011 1.5 0.77 112 128 144 \n "
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180 |
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"CE2 C 6 12.011 1.5 0.77 112 128 144 \n "
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181 |
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"CG C 6 12.011 1.5 0.77 112 128 144 \n "
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182 |
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"CG1 C 6 12.011 1.5 0.77 112 128 144 \n "
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183 |
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"CG2 C 6 12.011 1.5 0.77 112 128 144 \n "
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184 |
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"CZ C 6 12.011 1.5 0.77 112 128 144 \n "
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185 |
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"CH2AL C 6 14.027 1.65 0.77 112 128 144 \n "
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186 |
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"CH2OL C 6 14.027 1.65 0.77 112 128 144 \n "
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187 |
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"CH3AL C 6 15.035 1.77 0.77 112 128 144 \n "
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188 |
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"CHAL C 6 13.019 1.67 0.77 112 128 144 \n "
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189 |
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"CHAR C 6 13.019 1.58 0.77 112 128 144 \n "
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190 |
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"CHOL C 6 13.019 1.67 0.77 112 128 144 \n "
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191 |
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"CSP C 6 12.011 1.5 0.77 112 128 144 \n "
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192 |
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"CSP2 C 6 12.011 1.5 0.77 112 128 144 \n "
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193 |
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"CSP3 C 6 12.011 1.65 0.77 112 128 144 \n "
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194 |
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"CT C 6 15.035 1.77 0.77 112 128 144 \n "
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195 |
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"7 N 7 14.007 1.55 0.75 0 191 255 \n "
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196 |
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"NE N 7 14.007 1.35 0.75 0 191 255 \n "
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197 |
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"ND2 N 7 14.007 1.35 0.75 0 191 255 \n "
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198 |
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"NH1 N 7 14.007 1.35 0.75 0 191 255 \n "
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199 |
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"NH2 N 7 14.007 1.35 0.75 0 191 255 \n "
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200 |
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"N1 N 7 14.007 1.35 0.75 0 191 255 \n "
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201 |
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"N2 N 7 14.007 1.35 0.75 0 191 255 \n "
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202 |
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"N3 N 7 14.007 1.5 0.75 0 191 255 \n "
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203 |
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"N3+ N 7 14.007 1.5 0.75 0 191 255 \n "
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204 |
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"NAM N 7 14.007 1.35 0.75 0 191 255 \n "
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205 |
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"NAR N 7 14.007 1.35 0.75 0 191 255 \n "
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206 |
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"NARO N 7 14.007 1.35 0.75 0 191 255 \n "
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207 |
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"NPL3 N 7 14.007 1.35 0.75 0 191 255 \n "
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208 |
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"NSP N 7 14.007 1.35 0.75 0 191 255 \n "
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209 |
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"NSP2 N 7 14.007 1.35 0.75 0 191 255 \n "
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210 |
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"NSP3 N 7 14.007 1.5 0.75 0 191 255 \n "
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211 |
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"NSP3+ N 7 14.007 1.5 0.75 0 191 255 \n "
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212 |
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"8 O 8 15.999 1.52 0.73 255 0 0 \n "
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213 |
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"O1 O 8 15.999 1.35 0.73 255 0 0 \n "
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214 |
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"O2 O 8 15.999 1.35 0.73 255 0 0 \n "
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215 |
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"O3 O 8 15.999 1.35 0.73 255 0 0 \n "
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216 |
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"OH O 8 15.999 1.35 0.73 255 0 0 \n "
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217 |
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"OD1 O 8 15.999 1.35 0.73 255 0 0 \n "
|
218 |
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"OE1 O 8 15.999 1.35 0.73 255 0 0 \n "
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219 |
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"OE2 O 8 15.999 1.35 0.73 255 0 0 \n "
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220 |
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"OG O 8 15.999 1.35 0.73 255 0 0 \n "
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221 |
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"OG1 O 8 15.999 1.35 0.73 255 0 0 \n "
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222 |
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"OXT O 8 15.999 1.35 0.73 255 0 0 \n "
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223 |
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"OSP2 O 8 15.999 1.35 0.73 255 0 0 \n "
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224 |
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"OSP3 O 8 15.999 1.35 0.73 255 0 0 \n "
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225 |
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"OSP3- O 8 15.999 1.35 0.73 255 0 0 \n "
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226 |
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"9 F 9 18.998 1.47 0.72 218 165 32 \n "
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227 |
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"NE Ne 10 20.18 1.54 0.71 255 105 180 \n "
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228 |
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"11 Na 11 22.99 2.27 1.54 0 0 255 \n "
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229 |
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"NA Na 11 22.99 2.27 1.54 0 0 255 \n "
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230 |
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"12 Mg 12 24.312 1.73 1.36 34 139 34 \n "
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231 |
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"MG Mg 12 24.312 1.73 1.36 34 139 34 \n "
|
232 |
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"13 Al 13 26.982 1.7 1.18 190 190 190 \n "
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233 |
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"AL Al 13 26.982 1.7 1.18 190 190 190 \n "
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234 |
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"14 Si 14 28.086 2.1 1.11 218 165 32 \n "
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235 |
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"SI Si 14 28.086 2.1 1.11 218 165 32 \n "
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236 |
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"15 P 15 30.974 1.8 1.06 255 165 0 \n "
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237 |
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"P(C) P 15 30.974 1.75 1.06 255 165 0 \n "
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238 |
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"P(N) P 15 30.974 1.75 1.06 255 165 0 \n "
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239 |
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"P(O) P 15 30.974 1.75 1.06 255 165 0 \n "
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240 |
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"P(S) P 15 30.974 1.75 1.06 255 165 0 \n "
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241 |
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"16 S 16 32.06 1.8 1.02 255 255 0 \n "
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242 |
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"S2 S 16 32.06 1.85 1.02 255 255 0 \n "
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243 |
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"S3 S 16 32.06 1.85 1.02 255 255 0 \n "
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244 |
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"SG S 16 32.06 1.85 1.02 255 255 0 \n "
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245 |
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"SDIV S 16 32.06 1.85 1.02 255 255 0 \n "
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246 |
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"STET S 16 32.06 1.85 1.02 255 255 0 \n "
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247 |
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"STRI S 16 32.06 1.85 1.02 255 255 0 \n "
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248 |
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"Sh S 16 32.06 1.85 1.02 255 255 0 \n "
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249 |
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"17 Cl 17 35.453 1.75 0.99 0 255 0 \n "
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250 |
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"CL Cl 17 35.453 1.75 0.99 0 255 0 \n "
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251 |
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"AR Ar 18 39.948 1.88 0.98 255 192 203 \n "
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252 |
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"HV Ar 18 399.48 1.91 0.0 255 192 203 \n "
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253 |
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"LT Ar 18 39.948 1.91 0.0 255 192 203 \n "
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254 |
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"DZ Ar 18 39.948 1.91 0.0 255 192 203 \n "
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255 |
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"19 K 19 39.098 2.75 2.03 255 20 147 \n "
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256 |
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"20 Ca 20 40.078 2.45 1.74 128 128 128 \n "
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257 |
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"21 Sc 21 44.956 1.37 1.44 190 190 190 \n "
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258 |
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"SC Sc 21 44.956 1.37 1.44 190 190 190 \n "
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259 |
|
|
"22 Ti 22 47.9 1.37 1.32 190 190 190 \n "
|
260 |
|
|
"TI Ti 22 47.9 1.37 1.32 190 190 190 \n "
|
261 |
|
|
"23 V 23 50.941 1.37 1.22 190 190 190 \n "
|
262 |
|
|
"24 Cr 24 51.996 1.37 1.18 190 190 190 \n "
|
263 |
|
|
"CR Cr 24 51.996 1.37 1.18 190 190 190 \n "
|
264 |
|
|
"25 Mn 25 54.938 1.37 1.17 190 190 190 \n "
|
265 |
|
|
"MN Mn 25 54.938 1.37 1.17 190 190 190 \n "
|
266 |
|
|
"26 Fe 26 55.847 1.456 1.17 255 165 0 \n "
|
267 |
|
|
"FE Fe 26 55.847 1.456 1.17 255 165 0 \n "
|
268 |
|
|
"27 Co 27 58.933 0.88 1.16 165 42 42 \n "
|
269 |
|
|
"CO Co 27 58.933 0.88 1.16 165 42 42 \n "
|
270 |
|
|
"28 Ni 28 58.71 0.69 1.15 165 42 42 \n "
|
271 |
|
|
"NI Ni 28 58.71 0.69 1.15 165 42 42 \n "
|
272 |
|
|
"29 Cu 29 63.54 0.72 1.17 165 42 42 \n "
|
273 |
|
|
"CU Cu 29 63.54 0.72 1.17 165 42 42 \n "
|
274 |
|
|
"30 Zn 30 65.37 0.74 1.25 165 42 42 \n "
|
275 |
|
|
"ZN Zn 30 65.37 0.74 1.25 165 42 42 \n "
|
276 |
|
|
"31 Ga 31 69.72 1.37 1.26 165 42 42 \n "
|
277 |
|
|
"GA Ga 31 69.72 1.37 1.26 165 42 42 \n "
|
278 |
|
|
"GE Ge 32 72.59 1.95 1.22 85 107 47 \n "
|
279 |
|
|
"35 Br 35 79.904 1.85 1.14 165 42 42 \n "
|
280 |
|
|
"BR Br 35 79.904 1.85 1.14 165 42 42 \n "
|
281 |
|
|
"37 Rb 37 85.47 1.58 2.16 165 42 42 \n "
|
282 |
|
|
"RB Rb 37 85.47 1.58 2.16 165 42 42 \n "
|
283 |
|
|
"MO Mo 42 95.94 1.526 1.3 255 127 80 \n "
|
284 |
|
|
"47 Ag 47 107.87 1.27 1.34 190 190 190 \n "
|
285 |
|
|
"AG Ag 47 107.87 1.27 1.34 190 190 190 \n "
|
286 |
|
|
"53 I 53 129.905 1.98 1.33 160 32 240 \n "
|
287 |
|
|
"55 Cs 55 132.905 1.84 2.35 165 42 42 \n "
|
288 |
|
|
"CS Cs 55 132.905 1.84 2.35 165 42 42 \n "
|
289 |
|
|
"79 Au 79 196.967 1.66 1.34 255 215 0 \n "
|
290 |
|
|
"AU Au 79 196.967 1.66 1.34 255 215 0 \n "
|
291 |
|
|
"XX X 0 0.0 1.0 0.0 255 20 147 \n "
|
292 |
|
|
"+ X 0 0.0 1.0 1.38 255 20 147 \n "
|
293 |
|
|
"++ X 0 0.0 1.0 0.9 255 20 147 \n "
|
294 |
|
|
"- X 0 0.0 1.0 2.0 255 20 147 \n "
|
295 |
|
|
"-- X 0 0.0 1.0 2.0 255 20 147 \n "
|
296 |
|
|
"DUMMY X 0 0.0 1.0 0.0 255 20 147 \n "
|
297 |
|
|
"RESERV X 0 0.0 1.0 0.0 255 20 147 \n "
|
298 |
|
|
"BOGUS X 0 0.0 1.0 0.0 255 20 147 \n "
|
299 |
|
|
"DU X 0 0.0 1.0 0.0 255 20 147 \n "
|
300 |
|
|
"Tv X 0 0.0 1.0 0.0 255 20 147 \n "
|
301 |
|
|
"TV X 0 0.0 1.0 0.0 255 20 147 \n "
|
302 |
|
|
"BQ X 0 0.0 1.0 0.0 255 20 147 \n "
|
303 |
|
|
"GB X 0 760.09 1.0 0.0 255 20 147 \n "
|
304 |
|
|
"GBDP X 0 760.09 10.0 0.0 255 20 147 \n "
|
305 |
|
|
"linear linear 0 760.09 1.0 0.0 255 20 147 \n "
|
306 |
|
|
"PL P 15 30.974 1.8 1.06 255 165 0 \n "
|
307 |
|
|
"NTL N 7 14.007 1.55 0.75 0 191 255 \n "
|
308 |
|
|
"CH C 6 14.027 1.65 0.77 112 128 144 \n "
|
309 |
|
|
"CH2 C 6 14.027 1.65 0.77 112 128 144 \n "
|
310 |
|
|
"CH3 C 6 15.035 1.77 0.77 112 128 144 \n "
|
311 |
|
|
"CE C 6 14.027 1.80 1.06 255 105 180 \n "
|
312 |
|
|
"CK C 6 15.035 1.71 1.06 255 0 0 \n "
|
313 |
|
|
"PO4 P 15 109.0 2.23 1.73 255 165 0 \n "
|
314 |
|
|
"NC4 N 7 73.137 2.06 1.56 0 191 255 \n "
|
315 |
|
|
"HDP X 0 0.0 1.0 1.0 0 255 0 \n "
|
316 |
|
|
"FAKE X 0 0.0 1.0 1.0 0 255 0 \n "
|
317 |
|
|
"SSD X 0 0.0 1.0 1.0 255 20 147 \n "};
|
318 |
|
|
|
319 |
|
|
}
|
320 |
|
|
|
321 |
|
|
#endif
|
322 |
|
|
|