O2_reaction.ipynb

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   "cell_type": "code",
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   "source": [
    "from pymatgen.matproj.rest import MPRester\n",
    "from pymatgen import Composition\n",
    "from pymatgen.phasediagram.pdmaker import CompoundPhaseDiagram, PhaseDiagramError"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
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   "source": [
    "mpr = MPRester()"
   ]
  },
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   "execution_count": 3,
   "metadata": {
    "collapsed": true
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   "outputs": [],
   "source": [
    "el1, el2 = 'Ca', 'Mg'\n",
    "\n",
    "all_entries = mpr.get_entries_in_chemsys([el1, el2, 'O', 'C'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "for entry in all_entries:\n",
    "    if entry.name == \"CO2\":\n",
    "        entry.correction = 1.412 # 0.353*4, as the entry is C4O8\n",
    "\n",
    "try:\n",
    "    pd = CompoundPhaseDiagram(all_entries, [Composition(c) for c in [el1, el2, \"O2\"]],\n",
    "                              normalize_terminal_compositions=False)\n",
    "except PhaseDiagramError:\n",
    "    print 'Error with Phase Diagram'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Xf-Xg-Xh phase diagram\n",
       "6 stable phases: \n",
       "CaO, Mg, Ca, CaMg2, O2, MgO"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pd"
   ]
  }
 ],
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