data_preprocess.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Data Processing\n",
    "This notebook process the OQMD data containing delta_e, volume_pa and bandgap containing 620K entries, \n",
    "after removing outliers [delta_e out outside (-20,5) and outside 5 std], we end up with 307K unique entries. \n",
    "We compute the physical attributes and elemental fractions, the whole processed data is saved at oqmd_all.csv. \n",
    "The train and test are available at respective csv files containing all, only physical or only fractions."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import re, numpy as np, os, sys, pandas\n",
    "from pymatgen import Composition\n",
    "import data_utils\n",
    "import magpie\n",
    "from pymatgen import Composition\n",
    "from matminer.featurizers.base import MultipleFeaturizer\n",
    "from matminer.featurizers import composition as cf\n",
    "from matminer.utils.conversions import str_to_composition\n",
    "from sklearn.model_selection import train_test_split\n",
    "from sklearn.model_selection import KFold"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/usr/local/lib/python3.6/site-packages/ipykernel_launcher.py:2: ParserWarning:\n",
      "\n",
      "Falling back to the 'python' engine because the 'c' engine does not support regex separators (separators > 1 char and different from '\\s+' are interpreted as regex); you can avoid this warning by specifying engine='python'.\n",
      "\n",
      "/usr/local/lib/python3.6/site-packages/pandas/io/parsers.py:2230: FutureWarning:\n",
      "\n",
      "split() requires a non-empty pattern match.\n",
      "\n",
      "/usr/local/lib/python3.6/site-packages/pandas/io/parsers.py:2232: FutureWarning:\n",
      "\n",
      "split() requires a non-empty pattern match.\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "<class 'pandas.core.frame.DataFrame'>\n",
      "RangeIndex: 620196 entries, 0 to 620195\n",
      "Data columns (total 7 columns):\n",
      "comp         620196 non-null object\n",
      "energy_pa    620189 non-null float64\n",
      "volume_pa    620189 non-null float64\n",
      "magmom_pa    455663 non-null float64\n",
      "bandgap      619819 non-null float64\n",
      "delta_e      620196 non-null float64\n",
      "stability    581531 non-null float64\n",
      "dtypes: float64(6), object(1)\n",
      "memory usage: 33.1+ MB\n"
     ]
    }
   ],
   "source": [
    "oqmd_data_path = 'training-data/oqmd-c.csv'\n",
    "oqmd_data = pandas.read_csv(oqmd_data_path, sep=r'\\s*', na_values= 'None')\n",
    "oqmd_data.info()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>energy_pa</th>\n",
       "      <th>volume_pa</th>\n",
       "      <th>magmom_pa</th>\n",
       "      <th>bandgap</th>\n",
       "      <th>delta_e</th>\n",
       "      <th>stability</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>count</th>\n",
       "      <td>620189.000000</td>\n",
       "      <td>620189.000000</td>\n",
       "      <td>455663.000000</td>\n",
       "      <td>619819.000000</td>\n",
       "      <td>620196.000000</td>\n",
       "      <td>581531.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>mean</th>\n",
       "      <td>-5.434664</td>\n",
       "      <td>20.865480</td>\n",
       "      <td>0.406732</td>\n",
       "      <td>0.130374</td>\n",
       "      <td>0.007116</td>\n",
       "      <td>0.583250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>std</th>\n",
       "      <td>2.615643</td>\n",
       "      <td>7.870184</td>\n",
       "      <td>0.556038</td>\n",
       "      <td>0.644729</td>\n",
       "      <td>1.996298</td>\n",
       "      <td>2.905439</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>min</th>\n",
       "      <td>-203.629754</td>\n",
       "      <td>2.729380</td>\n",
       "      <td>-4.248135</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-198.695610</td>\n",
       "      <td>-198.683327</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25%</th>\n",
       "      <td>-6.731937</td>\n",
       "      <td>15.321100</td>\n",
       "      <td>0.000346</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-0.254396</td>\n",
       "      <td>0.207708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50%</th>\n",
       "      <td>-5.382519</td>\n",
       "      <td>19.038900</td>\n",
       "      <td>0.175463</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.110805</td>\n",
       "      <td>0.421494</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75%</th>\n",
       "      <td>-4.076177</td>\n",
       "      <td>24.823700</td>\n",
       "      <td>0.717187</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.467793</td>\n",
       "      <td>0.713214</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>max</th>\n",
       "      <td>1122.552855</td>\n",
       "      <td>203.685000</td>\n",
       "      <td>5.923581</td>\n",
       "      <td>18.437000</td>\n",
       "      <td>1126.321181</td>\n",
       "      <td>1126.858389</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "           energy_pa      volume_pa      magmom_pa        bandgap  \\\n",
       "count  620189.000000  620189.000000  455663.000000  619819.000000   \n",
       "mean       -5.434664      20.865480       0.406732       0.130374   \n",
       "std         2.615643       7.870184       0.556038       0.644729   \n",
       "min      -203.629754       2.729380      -4.248135       0.000000   \n",
       "25%        -6.731937      15.321100       0.000346       0.000000   \n",
       "50%        -5.382519      19.038900       0.175463       0.000000   \n",
       "75%        -4.076177      24.823700       0.717187       0.000000   \n",
       "max      1122.552855     203.685000       5.923581      18.437000   \n",
       "\n",
       "             delta_e      stability  \n",
       "count  620196.000000  581531.000000  \n",
       "mean        0.007116       0.583250  \n",
       "std         1.996298       2.905439  \n",
       "min      -198.695610    -198.683327  \n",
       "25%        -0.254396       0.207708  \n",
       "50%         0.110805       0.421494  \n",
       "75%         0.467793       0.713214  \n",
       "max      1126.321181    1126.858389  "
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.describe()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Creating a sample small dataset by taking only 11,000 samples"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "oqmd_data = oqmd_data[:11000]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>composition</th>\n",
       "      <th>energy_pa</th>\n",
       "      <th>volume_pa</th>\n",
       "      <th>magmom_pa</th>\n",
       "      <th>bandgap</th>\n",
       "      <th>delta_e</th>\n",
       "      <th>stability</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Cs1Ho1S4Si1</td>\n",
       "      <td>-5.353489</td>\n",
       "      <td>27.1652</td>\n",
       "      <td>0.000069</td>\n",
       "      <td>3.024</td>\n",
       "      <td>-1.60894</td>\n",
       "      <td>-0.064029</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Lu1</td>\n",
       "      <td>-4.511592</td>\n",
       "      <td>28.7838</td>\n",
       "      <td>0.046445</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.01259</td>\n",
       "      <td>0.012590</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
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      ],
      "text/plain": [
       "   composition  energy_pa  volume_pa  magmom_pa  bandgap  delta_e  stability\n",
       "0  Cs1Ho1S4Si1  -5.353489    27.1652   0.000069    3.024 -1.60894  -0.064029\n",
       "1          Lu1  -4.511592    28.7838   0.046445    0.000  0.01259   0.012590"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.rename(columns={'comp':'composition'}, inplace=True)\n",
    "oqmd_data[:2]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(11000, 7)"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.query('delta_e > -20 and delta_e < 5', inplace=True)\n",
    "oqmd_data = oqmd_data[~oqmd_data['delta_e'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 267 ms, sys: 3.68 ms, total: 271 ms\n",
      "Wall time: 269 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "oqmd_data['comp_obj'] = oqmd_data['composition'].apply(lambda x: Composition(x))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/usr/local/lib/python3.6/site-packages/pymatgen/core/periodic_table.py:429: UserWarning:\n",
      "\n",
      "No electronegativity for Ne. Setting to NaN. This has no physical meaning, and is mainly done to avoid errors caused by the code expecting a float.\n",
      "\n",
      "/usr/local/lib/python3.6/site-packages/pymatgen/core/periodic_table.py:429: UserWarning:\n",
      "\n",
      "No electronegativity for He. Setting to NaN. This has no physical meaning, and is mainly done to avoid errors caused by the code expecting a float.\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 595 ms, sys: 0 ns, total: 595 ms\n",
      "Wall time: 591 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "oqmd_data['pretty_comp'] = oqmd_data['comp_obj'].apply(lambda x: x.reduced_formula)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reduced dataset to 9398 entries\n",
      "CPU times: user 8.31 ms, sys: 0 ns, total: 8.31 ms\n",
      "Wall time: 6.55 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "oqmd_data.sort_values('delta_e', ascending=True, inplace=True)\n",
    "oqmd_data.drop_duplicates('pretty_comp', keep='first', inplace=True)\n",
    "print('Reduced dataset to %d entries'%len(oqmd_data))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "oqmd_data['nelems'] = oqmd_data['comp_obj'].apply(lambda x: len(x))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9398, 10)"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[np.abs(oqmd_data.delta_e - oqmd_data.delta_e.mean()) <= (5*oqmd_data.delta_e.std())]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>composition</th>\n",
       "      <th>energy_pa</th>\n",
       "      <th>volume_pa</th>\n",
       "      <th>magmom_pa</th>\n",
       "      <th>bandgap</th>\n",
       "      <th>delta_e</th>\n",
       "      <th>stability</th>\n",
       "      <th>comp_obj</th>\n",
       "      <th>pretty_comp</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>nelems</th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>60</td>\n",
       "      <td>60</td>\n",
       "      <td>60</td>\n",
       "      <td>32</td>\n",
       "      <td>60</td>\n",
       "      <td>60</td>\n",
       "      <td>60</td>\n",
       "      <td>60</td>\n",
       "      <td>60</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3168</td>\n",
       "      <td>3168</td>\n",
       "      <td>3168</td>\n",
       "      <td>2254</td>\n",
       "      <td>3133</td>\n",
       "      <td>3168</td>\n",
       "      <td>3168</td>\n",
       "      <td>3168</td>\n",
       "      <td>3168</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>5218</td>\n",
       "      <td>5218</td>\n",
       "      <td>5218</td>\n",
       "      <td>3668</td>\n",
       "      <td>5160</td>\n",
       "      <td>5218</td>\n",
       "      <td>5218</td>\n",
       "      <td>5218</td>\n",
       "      <td>5218</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>844</td>\n",
       "      <td>844</td>\n",
       "      <td>844</td>\n",
       "      <td>445</td>\n",
       "      <td>839</td>\n",
       "      <td>844</td>\n",
       "      <td>844</td>\n",
       "      <td>844</td>\n",
       "      <td>844</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>95</td>\n",
       "      <td>95</td>\n",
       "      <td>95</td>\n",
       "      <td>30</td>\n",
       "      <td>95</td>\n",
       "      <td>95</td>\n",
       "      <td>95</td>\n",
       "      <td>95</td>\n",
       "      <td>95</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>11</td>\n",
       "      <td>11</td>\n",
       "      <td>11</td>\n",
       "      <td>2</td>\n",
       "      <td>11</td>\n",
       "      <td>11</td>\n",
       "      <td>11</td>\n",
       "      <td>11</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "        composition  energy_pa  volume_pa  magmom_pa  bandgap  delta_e  \\\n",
       "nelems                                                                   \n",
       "1                60         60         60         32       60       60   \n",
       "2              3168       3168       3168       2254     3133     3168   \n",
       "3              5218       5218       5218       3668     5160     5218   \n",
       "4               844        844        844        445      839      844   \n",
       "5                95         95         95         30       95       95   \n",
       "6                11         11         11          2       11       11   \n",
       "7                 2          2          2          0        2        2   \n",
       "\n",
       "        stability  comp_obj  pretty_comp  \n",
       "nelems                                    \n",
       "1              60        60           60  \n",
       "2            3168      3168         3168  \n",
       "3            5218      5218         5218  \n",
       "4             844       844          844  \n",
       "5              95        95           95  \n",
       "6              11        11           11  \n",
       "7               2         2            2  "
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.groupby('nelems').count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "        composition  energy_pa  volume_pa  magmom_pa  bandgap  delta_e  \\\n",
      "nelems                                                                   \n",
      "2              3168       3168       3168       2254     3133     3168   \n",
      "3              5218       5218       5218       3668     5160     5218   \n",
      "4               844        844        844        445      839      844   \n",
      "5                95         95         95         30       95       95   \n",
      "6                11         11         11          2       11       11   \n",
      "7                 2          2          2          0        2        2   \n",
      "\n",
      "        stability  comp_obj  pretty_comp  \n",
      "nelems                                    \n",
      "2            3168      3168         3168  \n",
      "3            5218      5218         5218  \n",
      "4             844       844          844  \n",
      "5              95        95           95  \n",
      "6              11        11           11  \n",
      "7               2         2            2  \n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "(9338, 10)"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.query('nelems > 1', inplace=True)\n",
    "print (oqmd_data.groupby('nelems').count())\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 129 ms, sys: 0 ns, total: 129 ms\n",
      "Wall time: 128 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "oqmd_data['comp_dict'] = oqmd_data['pretty_comp'].apply(lambda x: data_utils.parse_formula(x))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'Lu', 'Tm', 'Sm', 'Al', 'Ti', 'Pt', 'Tl', 'Au', 'K', 'Cu', 'Rb', 'Ru', 'Ba', 'Gd', 'Zn', 'Li', 'Th', 'V', 'Mo', 'Hg', 'Cs', 'Pa', 'Pb', 'I', 'Br', 'Dy', 'Np', 'B', 'C', 'As', 'Ta', 'Ir', 'Si', 'Er', 'Tc', 'H', 'Hf', 'Sr', 'Se', 'Bi', 'Nd', 'Co', 'Ce', 'Cl', 'Mg', 'Kr', 'Cd', 'Ho', 'Re', 'Ca', 'Ga', 'Xe', 'N', 'Pm', 'Fe', 'Yb', 'Sc', 'Be', 'Ni', 'Ac', 'Os', 'Zr', 'Ag', 'Eu', 'Te', 'Sb', 'La', 'U', 'Nb', 'Sn', 'Y', 'O', 'Cr', 'In', 'F', 'Mn', 'W', 'Na', 'Pr', 'Pd', 'Pu', 'Tb', 'Ge', 'P', 'S', 'Rh'}\n",
      "CPU times: user 645 ms, sys: 7.41 ms, total: 652 ms\n",
      "Wall time: 649 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "elements_present = set()\n",
    "for i, row in oqmd_data.iterrows():\n",
    "    elements_present |= set(row['comp_dict'].keys())\n",
    "print (elements_present)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "elements = ['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', \n",
    "            'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb',\n",
    "            'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', \n",
    "            'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta',\n",
    "            'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa',\n",
    "            'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt',\n",
    "            'Ds', 'Rg', 'Cn']\n",
    "\n",
    "\n",
    "elements_tl = ['H', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'K',\n",
    " 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se',\n",
    " 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In',\n",
    " 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd',\n",
    " 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au',\n",
    " 'Hg', 'Tl', 'Pb', 'Bi', 'Ac','Th', 'Pa', 'U', 'Np', 'Pu']\n",
    "\n",
    "elem_pos = dict()\n",
    "i=0\n",
    "for el in elements:\n",
    "   elem_pos[el] = i\n",
    "   i+=1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'Lu', 'Tm', 'Sm', 'Al', 'Ti', 'Pt', 'Tl', 'Au', 'K', 'Cu', 'Rb', 'Ru', 'Ba', 'Gd', 'Zn', 'Li', 'Th', 'V', 'Mo', 'Hg', 'Cs', 'Pa', 'Pb', 'I', 'Br', 'Dy', 'Np', 'B', 'C', 'As', 'Ta', 'Ir', 'Si', 'Er', 'Tc', 'H', 'Hf', 'Sr', 'Se', 'Bi', 'Nd', 'Co', 'Ce', 'Cl', 'Mg', 'Kr', 'Cd', 'Ho', 'Re', 'Ca', 'Ga', 'Xe', 'N', 'Pm', 'Fe', 'Yb', 'Sc', 'Be', 'Ni', 'Ac', 'Os', 'Zr', 'Ag', 'Eu', 'Te', 'Sb', 'La', 'U', 'Nb', 'Sn', 'Y', 'O', 'Cr', 'In', 'F', 'Mn', 'W', 'Na', 'Pr', 'Pd', 'Pu', 'Tb', 'Ge', 'P', 'S', 'Rh'} 86\n",
      "[]\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "print (elements_present, len(elements_present))\n",
    "print ([e for e in elements_present if e not in elements_tl])\n",
    "print ([e for e in elements_tl if e not in elements_present])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "oqmd_data['comp_fractions'] = oqmd_data['comp_dict'].apply(lambda x: data_utils.get_fractions(x))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "     composition  energy_pa  volume_pa  magmom_pa  bandgap   delta_e  \\\n",
      "1561       Eu1F2  -6.166852    13.6938  -0.000006    7.938 -4.566378   \n",
      "\n",
      "      stability comp_obj pretty_comp  nelems  \\\n",
      "1561  -0.924527  (Eu, F)        EuF2       2   \n",
      "\n",
      "                                              comp_dict  \\\n",
      "1561  {'Eu': 0.3333333333333333, 'F': 0.666666666666...   \n",
      "\n",
      "                                         comp_fractions  \n",
      "1561  [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.6666667,...  \n",
      "(9338, 12)\n",
      "(9338, 12)\n"
     ]
    }
   ],
   "source": [
    "print (oqmd_data[:1])\n",
    "#oqmd_data['solution_term'] = oqmd_data['comp_obj'].apply(lambda x: compute_mixing_term(x))\n",
    "print (oqmd_data.shape)\n",
    "oqmd_data = oqmd_data[~oqmd_data['comp_fractions'].isnull()]\n",
    "print (oqmd_data.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9338, 98)"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "for i,e in enumerate(elements_tl):\n",
    "    oqmd_data[e] = [ x[i] for x in oqmd_data['comp_fractions']]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Index(['composition', 'energy_pa', 'volume_pa', 'magmom_pa', 'bandgap',\n",
       "       'delta_e', 'stability', 'comp_obj', 'pretty_comp', 'nelems',\n",
       "       'comp_dict', 'comp_fractions', 'H', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F',\n",
       "       'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'K', 'Ca', 'Sc', 'Ti', 'V',\n",
       "       'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br',\n",
       "       'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag',\n",
       "       'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr',\n",
       "       'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu',\n",
       "       'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi',\n",
       "       'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu'],\n",
       "      dtype='object')"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.columns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "feature_calculators = MultipleFeaturizer([cf.Stoichiometry(), cf.ElementProperty.from_preset(\"magpie\"),\n",
    "                                          cf.ValenceOrbital(props=['avg']), cf.IonProperty(fast=True)])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "feature_labels = feature_calculators.feature_labels()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['0-norm', '2-norm', '3-norm', '5-norm', '7-norm', '10-norm', 'minimum Number', 'maximum Number', 'range Number', 'mean Number', 'avg_dev Number', 'mode Number', 'minimum MendeleevNumber', 'maximum MendeleevNumber', 'range MendeleevNumber', 'mean MendeleevNumber', 'avg_dev MendeleevNumber', 'mode MendeleevNumber', 'minimum AtomicWeight', 'maximum AtomicWeight', 'range AtomicWeight', 'mean AtomicWeight', 'avg_dev AtomicWeight', 'mode AtomicWeight', 'minimum MeltingT', 'maximum MeltingT', 'range MeltingT', 'mean MeltingT', 'avg_dev MeltingT', 'mode MeltingT', 'minimum Column', 'maximum Column', 'range Column', 'mean Column', 'avg_dev Column', 'mode Column', 'minimum Row', 'maximum Row', 'range Row', 'mean Row', 'avg_dev Row', 'mode Row', 'minimum CovalentRadius', 'maximum CovalentRadius', 'range CovalentRadius', 'mean CovalentRadius', 'avg_dev CovalentRadius', 'mode CovalentRadius', 'minimum Electronegativity', 'maximum Electronegativity', 'range Electronegativity', 'mean Electronegativity', 'avg_dev Electronegativity', 'mode Electronegativity', 'minimum NsValence', 'maximum NsValence', 'range NsValence', 'mean NsValence', 'avg_dev NsValence', 'mode NsValence', 'minimum NpValence', 'maximum NpValence', 'range NpValence', 'mean NpValence', 'avg_dev NpValence', 'mode NpValence', 'minimum NdValence', 'maximum NdValence', 'range NdValence', 'mean NdValence', 'avg_dev NdValence', 'mode NdValence', 'minimum NfValence', 'maximum NfValence', 'range NfValence', 'mean NfValence', 'avg_dev NfValence', 'mode NfValence', 'minimum NValence', 'maximum NValence', 'range NValence', 'mean NValence', 'avg_dev NValence', 'mode NValence', 'minimum NsUnfilled', 'maximum NsUnfilled', 'range NsUnfilled', 'mean NsUnfilled', 'avg_dev NsUnfilled', 'mode NsUnfilled', 'minimum NpUnfilled', 'maximum NpUnfilled', 'range NpUnfilled', 'mean NpUnfilled', 'avg_dev NpUnfilled', 'mode NpUnfilled', 'minimum NdUnfilled', 'maximum NdUnfilled', 'range NdUnfilled', 'mean NdUnfilled', 'avg_dev NdUnfilled', 'mode NdUnfilled', 'minimum NfUnfilled', 'maximum NfUnfilled', 'range NfUnfilled', 'mean NfUnfilled', 'avg_dev NfUnfilled', 'mode NfUnfilled', 'minimum NUnfilled', 'maximum NUnfilled', 'range NUnfilled', 'mean NUnfilled', 'avg_dev NUnfilled', 'mode NUnfilled', 'minimum GSvolume_pa', 'maximum GSvolume_pa', 'range GSvolume_pa', 'mean GSvolume_pa', 'avg_dev GSvolume_pa', 'mode GSvolume_pa', 'minimum GSbandgap', 'maximum GSbandgap', 'range GSbandgap', 'mean GSbandgap', 'avg_dev GSbandgap', 'mode GSbandgap', 'minimum GSmagmom', 'maximum GSmagmom', 'range GSmagmom', 'mean GSmagmom', 'avg_dev GSmagmom', 'mode GSmagmom', 'minimum SpaceGroupNumber', 'maximum SpaceGroupNumber', 'range SpaceGroupNumber', 'mean SpaceGroupNumber', 'avg_dev SpaceGroupNumber', 'mode SpaceGroupNumber', 'avg s valence electrons', 'avg p valence electrons', 'avg d valence electrons', 'avg f valence electrons', 'compound possible', 'max ionic char', 'avg ionic char'] 145\n"
     ]
    }
   ],
   "source": [
    "print (feature_labels, len(feature_labels))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "c850d24e1858403abe6f61f6e0253066",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "HBox(children=(IntProgress(value=0, description='MultipleFeaturizer', max=9338, style=ProgressStyle(descriptio…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "CPU times: user 746 ms, sys: 111 ms, total: 857 ms\n",
      "Wall time: 6.88 s\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>composition</th>\n",
       "      <th>energy_pa</th>\n",
       "      <th>volume_pa</th>\n",
       "      <th>magmom_pa</th>\n",
       "      <th>bandgap</th>\n",
       "      <th>delta_e</th>\n",
       "      <th>stability</th>\n",
       "      <th>comp_obj</th>\n",
       "      <th>pretty_comp</th>\n",
       "      <th>nelems</th>\n",
       "      <th>...</th>\n",
       "      <th>mean SpaceGroupNumber</th>\n",
       "      <th>avg_dev SpaceGroupNumber</th>\n",
       "      <th>mode SpaceGroupNumber</th>\n",
       "      <th>avg s valence electrons</th>\n",
       "      <th>avg p valence electrons</th>\n",
       "      <th>avg d valence electrons</th>\n",
       "      <th>avg f valence electrons</th>\n",
       "      <th>compound possible</th>\n",
       "      <th>max ionic char</th>\n",
       "      <th>avg ionic char</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1561</th>\n",
       "      <td>Eu1F2</td>\n",
       "      <td>-6.166852</td>\n",
       "      <td>13.69380</td>\n",
       "      <td>-0.000006</td>\n",
       "      <td>7.938</td>\n",
       "      <td>-4.566378</td>\n",
       "      <td>-0.924527</td>\n",
       "      <td>(Eu, F)</td>\n",
       "      <td>EuF2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>86.333333</td>\n",
       "      <td>95.111111</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.333333</td>\n",
       "      <td>True</td>\n",
       "      <td>0.855156</td>\n",
       "      <td>0.190035</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6353</th>\n",
       "      <td>F3La1</td>\n",
       "      <td>-6.772376</td>\n",
       "      <td>13.19320</td>\n",
       "      <td>-0.000004</td>\n",
       "      <td>6.277</td>\n",
       "      <td>-4.445824</td>\n",
       "      <td>0.033410</td>\n",
       "      <td>(F, La)</td>\n",
       "      <td>LaF3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>59.750000</td>\n",
       "      <td>67.125000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.874268</td>\n",
       "      <td>0.163925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10949</th>\n",
       "      <td>Ba1F8Tm2</td>\n",
       "      <td>-6.442630</td>\n",
       "      <td>12.88490</td>\n",
       "      <td>0.000220</td>\n",
       "      <td>7.659</td>\n",
       "      <td>-4.394542</td>\n",
       "      <td>-0.289808</td>\n",
       "      <td>(Ba, F, Tm)</td>\n",
       "      <td>BaTm2F8</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>67.000000</td>\n",
       "      <td>75.636364</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.636364</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.363636</td>\n",
       "      <td>True</td>\n",
       "      <td>0.908097</td>\n",
       "      <td>0.172279</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10746</th>\n",
       "      <td>Ba1Er2F8</td>\n",
       "      <td>-6.457514</td>\n",
       "      <td>13.25270</td>\n",
       "      <td>-0.000011</td>\n",
       "      <td>7.716</td>\n",
       "      <td>-4.393368</td>\n",
       "      <td>-0.035464</td>\n",
       "      <td>(Ba, Er, F)</td>\n",
       "      <td>BaEr2F8</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>67.000000</td>\n",
       "      <td>75.636364</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.636364</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.181818</td>\n",
       "      <td>True</td>\n",
       "      <td>0.908097</td>\n",
       "      <td>0.172530</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7817</th>\n",
       "      <td>Ce1F3</td>\n",
       "      <td>-6.569408</td>\n",
       "      <td>12.30250</td>\n",
       "      <td>NaN</td>\n",
       "      <td>7.853</td>\n",
       "      <td>-4.282422</td>\n",
       "      <td>0.089530</td>\n",
       "      <td>(Ce, F)</td>\n",
       "      <td>CeF3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>59.750000</td>\n",
       "      <td>67.125000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.870607</td>\n",
       "      <td>0.163239</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2155</th>\n",
       "      <td>F3Sc1</td>\n",
       "      <td>-6.942568</td>\n",
       "      <td>15.73650</td>\n",
       "      <td>0.000010</td>\n",
       "      <td>6.597</td>\n",
       "      <td>-4.267783</td>\n",
       "      <td>0.002051</td>\n",
       "      <td>(F, Sc)</td>\n",
       "      <td>ScF3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>59.750000</td>\n",
       "      <td>67.125000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.820234</td>\n",
       "      <td>0.153794</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1028</th>\n",
       "      <td>Ca1F2</td>\n",
       "      <td>-5.849962</td>\n",
       "      <td>12.95550</td>\n",
       "      <td>NaN</td>\n",
       "      <td>7.800</td>\n",
       "      <td>-4.219407</td>\n",
       "      <td>-0.945717</td>\n",
       "      <td>(Ca, F)</td>\n",
       "      <td>CaF2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>85.000000</td>\n",
       "      <td>93.333333</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.891402</td>\n",
       "      <td>0.198089</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1294</th>\n",
       "      <td>F2Sr1</td>\n",
       "      <td>-5.738242</td>\n",
       "      <td>15.56920</td>\n",
       "      <td>NaN</td>\n",
       "      <td>7.434</td>\n",
       "      <td>-4.205988</td>\n",
       "      <td>-1.335164</td>\n",
       "      <td>(F, Sr)</td>\n",
       "      <td>SrF2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>85.000000</td>\n",
       "      <td>93.333333</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.899261</td>\n",
       "      <td>0.199836</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8997</th>\n",
       "      <td>Cs2F25Th6</td>\n",
       "      <td>-6.668349</td>\n",
       "      <td>14.04940</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>-4.165001</td>\n",
       "      <td>0.115750</td>\n",
       "      <td>(Cs, F, Th)</td>\n",
       "      <td>Cs2Th6F25</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>66.151515</td>\n",
       "      <td>77.502296</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.939394</td>\n",
       "      <td>3.787879</td>\n",
       "      <td>0.363636</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.921450</td>\n",
       "      <td>0.157873</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6947</th>\n",
       "      <td>F1La1O1</td>\n",
       "      <td>-7.789479</td>\n",
       "      <td>15.49310</td>\n",
       "      <td>0.000014</td>\n",
       "      <td>4.460</td>\n",
       "      <td>-4.150927</td>\n",
       "      <td>0.007307</td>\n",
       "      <td>(F, La, O)</td>\n",
       "      <td>LaOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>73.666667</td>\n",
       "      <td>80.222222</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.874268</td>\n",
       "      <td>0.187799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4784</th>\n",
       "      <td>F1O1Y1</td>\n",
       "      <td>-8.275739</td>\n",
       "      <td>12.97060</td>\n",
       "      <td>-0.000183</td>\n",
       "      <td>5.315</td>\n",
       "      <td>-4.127525</td>\n",
       "      <td>0.000913</td>\n",
       "      <td>(F, O, Y)</td>\n",
       "      <td>YOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>73.666667</td>\n",
       "      <td>80.222222</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.851088</td>\n",
       "      <td>0.181079</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8932</th>\n",
       "      <td>F9Na1Th2</td>\n",
       "      <td>-6.551671</td>\n",
       "      <td>12.08220</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.879</td>\n",
       "      <td>-4.123541</td>\n",
       "      <td>0.104349</td>\n",
       "      <td>(F, Na, Th)</td>\n",
       "      <td>NaTh2F9</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>67.833333</td>\n",
       "      <td>79.250000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.916667</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.902278</td>\n",
       "      <td>0.161106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5201</th>\n",
       "      <td>F1O1Sm1</td>\n",
       "      <td>-7.668317</td>\n",
       "      <td>14.01850</td>\n",
       "      <td>-0.000066</td>\n",
       "      <td>4.743</td>\n",
       "      <td>-4.103321</td>\n",
       "      <td>-0.081874</td>\n",
       "      <td>(F, O, Sm)</td>\n",
       "      <td>SmOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>64.333333</td>\n",
       "      <td>67.777778</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.861103</td>\n",
       "      <td>0.183961</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7109</th>\n",
       "      <td>F3Nd1</td>\n",
       "      <td>-6.370486</td>\n",
       "      <td>10.87690</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.017</td>\n",
       "      <td>-4.087064</td>\n",
       "      <td>0.304918</td>\n",
       "      <td>(F, Nd)</td>\n",
       "      <td>NdF3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>59.750000</td>\n",
       "      <td>67.125000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.866866</td>\n",
       "      <td>0.162537</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4528</th>\n",
       "      <td>F1Nd1O1</td>\n",
       "      <td>-7.638411</td>\n",
       "      <td>14.58120</td>\n",
       "      <td>-0.000063</td>\n",
       "      <td>4.780</td>\n",
       "      <td>-4.057366</td>\n",
       "      <td>-0.094029</td>\n",
       "      <td>(F, Nd, O)</td>\n",
       "      <td>NdOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>73.666667</td>\n",
       "      <td>80.222222</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.333333</td>\n",
       "      <td>True</td>\n",
       "      <td>0.866866</td>\n",
       "      <td>0.185634</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3860</th>\n",
       "      <td>F1O1Pu1</td>\n",
       "      <td>-10.031788</td>\n",
       "      <td>14.96730</td>\n",
       "      <td>1.666657</td>\n",
       "      <td>2.134</td>\n",
       "      <td>-4.009212</td>\n",
       "      <td>0.044323</td>\n",
       "      <td>(F, O, Pu)</td>\n",
       "      <td>PuOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>12.666667</td>\n",
       "      <td>1.555556</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.838379</td>\n",
       "      <td>0.177467</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5142</th>\n",
       "      <td>Ba1F2</td>\n",
       "      <td>-5.578173</td>\n",
       "      <td>15.67250</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.772</td>\n",
       "      <td>-3.965715</td>\n",
       "      <td>0.168672</td>\n",
       "      <td>(Ba, F)</td>\n",
       "      <td>BaF2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>86.333333</td>\n",
       "      <td>95.111111</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.908097</td>\n",
       "      <td>0.201799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7240</th>\n",
       "      <td>Lu2O3</td>\n",
       "      <td>-8.476902</td>\n",
       "      <td>13.37090</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.319</td>\n",
       "      <td>-3.953252</td>\n",
       "      <td>0.008382</td>\n",
       "      <td>(Lu, O)</td>\n",
       "      <td>Lu2O3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>84.800000</td>\n",
       "      <td>87.360000</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.400000</td>\n",
       "      <td>0.400000</td>\n",
       "      <td>5.600000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.691867</td>\n",
       "      <td>0.166048</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5848</th>\n",
       "      <td>F1O1Tb1</td>\n",
       "      <td>-7.699438</td>\n",
       "      <td>13.04660</td>\n",
       "      <td>-0.000068</td>\n",
       "      <td>5.186</td>\n",
       "      <td>-3.943446</td>\n",
       "      <td>-0.063045</td>\n",
       "      <td>(F, O, Tb)</td>\n",
       "      <td>TbOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>73.666667</td>\n",
       "      <td>80.222222</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.874268</td>\n",
       "      <td>0.187799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8145</th>\n",
       "      <td>O3Tm2</td>\n",
       "      <td>-8.427001</td>\n",
       "      <td>13.79980</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.302</td>\n",
       "      <td>-3.923014</td>\n",
       "      <td>0.008831</td>\n",
       "      <td>(O, Tm)</td>\n",
       "      <td>Tm2O3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>84.800000</td>\n",
       "      <td>87.360000</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.400000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>5.200000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.698512</td>\n",
       "      <td>0.167643</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6472</th>\n",
       "      <td>F3Pu1</td>\n",
       "      <td>-8.570205</td>\n",
       "      <td>12.59320</td>\n",
       "      <td>1.250078</td>\n",
       "      <td>0.000</td>\n",
       "      <td>-3.902916</td>\n",
       "      <td>-2.878117</td>\n",
       "      <td>(F, Pu)</td>\n",
       "      <td>PuF3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>14.000000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.838379</td>\n",
       "      <td>0.157196</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5556</th>\n",
       "      <td>Ba1F6Ti1</td>\n",
       "      <td>-6.196651</td>\n",
       "      <td>13.56960</td>\n",
       "      <td>-0.000012</td>\n",
       "      <td>4.214</td>\n",
       "      <td>-3.901260</td>\n",
       "      <td>-0.546675</td>\n",
       "      <td>(Ba, F, Ti)</td>\n",
       "      <td>BaTiF6</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>64.125000</td>\n",
       "      <td>73.687500</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.908097</td>\n",
       "      <td>0.159288</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7206</th>\n",
       "      <td>Er2O3</td>\n",
       "      <td>-8.424523</td>\n",
       "      <td>14.01210</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.240</td>\n",
       "      <td>-3.885210</td>\n",
       "      <td>0.011434</td>\n",
       "      <td>(Er, O)</td>\n",
       "      <td>Er2O3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>84.800000</td>\n",
       "      <td>87.360000</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.400000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>4.800000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.701803</td>\n",
       "      <td>0.168433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8037</th>\n",
       "      <td>F6K2Th1</td>\n",
       "      <td>-5.900477</td>\n",
       "      <td>14.73490</td>\n",
       "      <td>-0.000005</td>\n",
       "      <td>7.147</td>\n",
       "      <td>-3.861815</td>\n",
       "      <td>-0.052297</td>\n",
       "      <td>(F, K, Th)</td>\n",
       "      <td>K2ThF6</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>85.888889</td>\n",
       "      <td>94.518519</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.777778</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.222222</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.917619</td>\n",
       "      <td>0.199101</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7207</th>\n",
       "      <td>Ho2O3</td>\n",
       "      <td>-8.406367</td>\n",
       "      <td>14.23650</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.281</td>\n",
       "      <td>-3.861672</td>\n",
       "      <td>0.012464</td>\n",
       "      <td>(Ho, O)</td>\n",
       "      <td>Ho2O3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>84.800000</td>\n",
       "      <td>87.360000</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.400000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>4.400000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.705072</td>\n",
       "      <td>0.169217</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7208</th>\n",
       "      <td>Dy2O3</td>\n",
       "      <td>-8.391892</td>\n",
       "      <td>14.49970</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.160</td>\n",
       "      <td>-3.837314</td>\n",
       "      <td>0.012719</td>\n",
       "      <td>(Dy, O)</td>\n",
       "      <td>Dy2O3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>84.800000</td>\n",
       "      <td>87.360000</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.400000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.708321</td>\n",
       "      <td>0.169997</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8609</th>\n",
       "      <td>F6Na2Th1</td>\n",
       "      <td>-5.888478</td>\n",
       "      <td>12.16170</td>\n",
       "      <td>0.000002</td>\n",
       "      <td>6.834</td>\n",
       "      <td>-3.827037</td>\n",
       "      <td>-0.017120</td>\n",
       "      <td>(F, Na, Th)</td>\n",
       "      <td>Na2ThF6</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>85.888889</td>\n",
       "      <td>94.518519</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.777778</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.222222</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.902278</td>\n",
       "      <td>0.196277</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5061</th>\n",
       "      <td>F2Mg1</td>\n",
       "      <td>-5.308629</td>\n",
       "      <td>10.41180</td>\n",
       "      <td>NaN</td>\n",
       "      <td>7.644</td>\n",
       "      <td>-3.823174</td>\n",
       "      <td>-1.603273</td>\n",
       "      <td>(F, Mg)</td>\n",
       "      <td>MgF2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>74.666667</td>\n",
       "      <td>79.555556</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.831737</td>\n",
       "      <td>0.184830</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6839</th>\n",
       "      <td>Al1F3</td>\n",
       "      <td>-5.838680</td>\n",
       "      <td>9.65365</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.745</td>\n",
       "      <td>-3.809552</td>\n",
       "      <td>0.016560</td>\n",
       "      <td>(Al, F)</td>\n",
       "      <td>AlF3</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>67.500000</td>\n",
       "      <td>78.750000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.754443</td>\n",
       "      <td>0.141458</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8904</th>\n",
       "      <td>Ba1F10Zr2</td>\n",
       "      <td>-6.385755</td>\n",
       "      <td>11.55270</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.920</td>\n",
       "      <td>-3.802131</td>\n",
       "      <td>0.241204</td>\n",
       "      <td>(Ba, F, Zr)</td>\n",
       "      <td>BaZr2F10</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>59.000000</td>\n",
       "      <td>67.692308</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.846154</td>\n",
       "      <td>0.307692</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.908097</td>\n",
       "      <td>0.152186</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3753</th>\n",
       "      <td>C1Sm3Sn1</td>\n",
       "      <td>-4.051789</td>\n",
       "      <td>37.61880</td>\n",
       "      <td>0.002262</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.403305</td>\n",
       "      <td>1.871313</td>\n",
       "      <td>(C, Sm, Sn)</td>\n",
       "      <td>Sm3SnC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>166.600000</td>\n",
       "      <td>10.960000</td>\n",
       "      <td>166.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.600000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.378799</td>\n",
       "      <td>0.066125</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3356</th>\n",
       "      <td>C1Gd3Sn1</td>\n",
       "      <td>-4.002053</td>\n",
       "      <td>36.19040</td>\n",
       "      <td>0.001219</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.417224</td>\n",
       "      <td>1.905729</td>\n",
       "      <td>(C, Gd, Sn)</td>\n",
       "      <td>Gd3SnC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.400000</td>\n",
       "      <td>16.960000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.600000</td>\n",
       "      <td>4.200000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.365948</td>\n",
       "      <td>0.063383</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3075</th>\n",
       "      <td>Al1C1Tm3</td>\n",
       "      <td>-3.826286</td>\n",
       "      <td>29.50050</td>\n",
       "      <td>-0.001284</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.451292</td>\n",
       "      <td>1.708188</td>\n",
       "      <td>(Al, C, Tm)</td>\n",
       "      <td>Tm3AlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>200.200000</td>\n",
       "      <td>9.920000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>7.800000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.344594</td>\n",
       "      <td>0.053105</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3395</th>\n",
       "      <td>C1Ho3Sn1</td>\n",
       "      <td>-3.920816</td>\n",
       "      <td>34.60060</td>\n",
       "      <td>0.006811</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.451494</td>\n",
       "      <td>2.003149</td>\n",
       "      <td>(C, Ho, Sn)</td>\n",
       "      <td>Ho3SnC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.400000</td>\n",
       "      <td>16.960000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>6.600000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.353124</td>\n",
       "      <td>0.060676</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3254</th>\n",
       "      <td>C1Er3Sn1</td>\n",
       "      <td>-3.898052</td>\n",
       "      <td>34.13120</td>\n",
       "      <td>0.003661</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.466186</td>\n",
       "      <td>1.955516</td>\n",
       "      <td>(C, Er, Sn)</td>\n",
       "      <td>Er3SnC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.400000</td>\n",
       "      <td>16.960000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>7.200000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.348856</td>\n",
       "      <td>0.059783</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1383</th>\n",
       "      <td>C1N1Si1</td>\n",
       "      <td>-6.110809</td>\n",
       "      <td>8.83310</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.476427</td>\n",
       "      <td>2.219710</td>\n",
       "      <td>(C, N, Si)</td>\n",
       "      <td>SiCN</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>205.000000</td>\n",
       "      <td>14.666667</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.277400</td>\n",
       "      <td>0.048433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>648</th>\n",
       "      <td>C1Pd1</td>\n",
       "      <td>-5.712231</td>\n",
       "      <td>10.88270</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.484666</td>\n",
       "      <td>1.484666</td>\n",
       "      <td>(C, Pd)</td>\n",
       "      <td>PdC</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>209.500000</td>\n",
       "      <td>15.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.030161</td>\n",
       "      <td>0.007540</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>559</th>\n",
       "      <td>Ag1N1</td>\n",
       "      <td>-3.981926</td>\n",
       "      <td>12.05000</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.488831</td>\n",
       "      <td>1.488831</td>\n",
       "      <td>(Ag, N)</td>\n",
       "      <td>AgN</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>209.500000</td>\n",
       "      <td>15.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.265103</td>\n",
       "      <td>0.066276</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3756</th>\n",
       "      <td>C1Sn1Tm3</td>\n",
       "      <td>-3.822073</td>\n",
       "      <td>33.64500</td>\n",
       "      <td>0.006569</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.489175</td>\n",
       "      <td>1.971952</td>\n",
       "      <td>(C, Sn, Tm)</td>\n",
       "      <td>Tm3SnC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.400000</td>\n",
       "      <td>16.960000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>7.800000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.344594</td>\n",
       "      <td>0.058894</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>604</th>\n",
       "      <td>Au1N1</td>\n",
       "      <td>-4.115373</td>\n",
       "      <td>12.56910</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.577898</td>\n",
       "      <td>1.577898</td>\n",
       "      <td>(Au, N)</td>\n",
       "      <td>AuN</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>209.500000</td>\n",
       "      <td>15.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.060587</td>\n",
       "      <td>0.015147</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3410</th>\n",
       "      <td>C1Ce3Tl1</td>\n",
       "      <td>-3.594897</td>\n",
       "      <td>41.47700</td>\n",
       "      <td>0.000365</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.586705</td>\n",
       "      <td>1.797934</td>\n",
       "      <td>(C, Ce, Tl)</td>\n",
       "      <td>Ce3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.600000</td>\n",
       "      <td>3.400000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.400240</td>\n",
       "      <td>0.063077</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10524</th>\n",
       "      <td>C1Ho3In1</td>\n",
       "      <td>-3.545029</td>\n",
       "      <td>34.18110</td>\n",
       "      <td>-0.000513</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.588450</td>\n",
       "      <td>1.956682</td>\n",
       "      <td>(C, Ho, In)</td>\n",
       "      <td>Ho3InC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.000000</td>\n",
       "      <td>17.600000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>6.600000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.353124</td>\n",
       "      <td>0.056626</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3718</th>\n",
       "      <td>C1Pr3Tl1</td>\n",
       "      <td>-3.588973</td>\n",
       "      <td>40.30940</td>\n",
       "      <td>-0.000870</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.591210</td>\n",
       "      <td>1.813218</td>\n",
       "      <td>(C, Pr, Tl)</td>\n",
       "      <td>Pr3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>4.600000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.395951</td>\n",
       "      <td>0.062283</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3676</th>\n",
       "      <td>C1Nd3Tl1</td>\n",
       "      <td>-3.578311</td>\n",
       "      <td>39.35990</td>\n",
       "      <td>-0.000829</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.594738</td>\n",
       "      <td>1.818630</td>\n",
       "      <td>(C, Nd, Tl)</td>\n",
       "      <td>Nd3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>5.200000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.391662</td>\n",
       "      <td>0.061494</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10526</th>\n",
       "      <td>C1Er3In1</td>\n",
       "      <td>-3.529980</td>\n",
       "      <td>33.73740</td>\n",
       "      <td>-0.000052</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.595427</td>\n",
       "      <td>1.900541</td>\n",
       "      <td>(C, Er, In)</td>\n",
       "      <td>Er3InC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.000000</td>\n",
       "      <td>17.600000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>7.200000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.348856</td>\n",
       "      <td>0.055810</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3231</th>\n",
       "      <td>C1Gd3Tl1</td>\n",
       "      <td>-3.505727</td>\n",
       "      <td>36.36860</td>\n",
       "      <td>-0.001169</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.602615</td>\n",
       "      <td>1.847519</td>\n",
       "      <td>(C, Gd, Tl)</td>\n",
       "      <td>Gd3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.600000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.365948</td>\n",
       "      <td>0.056869</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3151</th>\n",
       "      <td>C1Dy3Tl1</td>\n",
       "      <td>-3.465702</td>\n",
       "      <td>35.26450</td>\n",
       "      <td>-0.000647</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.610499</td>\n",
       "      <td>1.916933</td>\n",
       "      <td>(C, Dy, Tl)</td>\n",
       "      <td>Dy3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>8.800000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.357395</td>\n",
       "      <td>0.055371</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3255</th>\n",
       "      <td>C1Ho3Tl1</td>\n",
       "      <td>-3.445394</td>\n",
       "      <td>34.75730</td>\n",
       "      <td>-0.000057</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.615982</td>\n",
       "      <td>1.930324</td>\n",
       "      <td>(C, Ho, Tl)</td>\n",
       "      <td>Ho3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>9.400000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.353124</td>\n",
       "      <td>0.054630</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3275</th>\n",
       "      <td>C1Er3Tl1</td>\n",
       "      <td>-3.430932</td>\n",
       "      <td>34.28130</td>\n",
       "      <td>0.000079</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.622371</td>\n",
       "      <td>1.871657</td>\n",
       "      <td>(C, Er, Tl)</td>\n",
       "      <td>Er3TlC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>10.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.348856</td>\n",
       "      <td>0.053895</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8540</th>\n",
       "      <td>C1Gd3Pb1</td>\n",
       "      <td>-3.747352</td>\n",
       "      <td>41.32180</td>\n",
       "      <td>0.023677</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.629898</td>\n",
       "      <td>2.008533</td>\n",
       "      <td>(C, Gd, Pb)</td>\n",
       "      <td>Gd3PbC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>200.200000</td>\n",
       "      <td>9.920000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.600000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.365948</td>\n",
       "      <td>0.077189</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3463</th>\n",
       "      <td>C1Er3Pb1</td>\n",
       "      <td>-3.671169</td>\n",
       "      <td>35.47670</td>\n",
       "      <td>0.004224</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.651044</td>\n",
       "      <td>2.019484</td>\n",
       "      <td>(C, Er, Pb)</td>\n",
       "      <td>Er3PbC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>200.200000</td>\n",
       "      <td>9.920000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>10.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.348856</td>\n",
       "      <td>0.073181</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3755</th>\n",
       "      <td>C1Sn1Tb3</td>\n",
       "      <td>-3.977140</td>\n",
       "      <td>35.61460</td>\n",
       "      <td>0.003824</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.821748</td>\n",
       "      <td>1.964009</td>\n",
       "      <td>(C, Sn, Tb)</td>\n",
       "      <td>Tb3SnC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.400000</td>\n",
       "      <td>16.960000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>5.400000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.408814</td>\n",
       "      <td>0.072649</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8413</th>\n",
       "      <td>C1In1Tb3</td>\n",
       "      <td>-3.588094</td>\n",
       "      <td>35.15740</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.971963</td>\n",
       "      <td>1.926167</td>\n",
       "      <td>(C, In, Tb)</td>\n",
       "      <td>Tb3InC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>183.000000</td>\n",
       "      <td>17.600000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>5.400000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.408814</td>\n",
       "      <td>0.067668</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4278</th>\n",
       "      <td>N1Ni4</td>\n",
       "      <td>-4.090944</td>\n",
       "      <td>15.25780</td>\n",
       "      <td>1.001967</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.986300</td>\n",
       "      <td>2.002843</td>\n",
       "      <td>(N, Ni)</td>\n",
       "      <td>Ni4N</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>218.800000</td>\n",
       "      <td>9.920000</td>\n",
       "      <td>225.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>6.400000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.273288</td>\n",
       "      <td>0.043726</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5656</th>\n",
       "      <td>C1Pb1Tb3</td>\n",
       "      <td>-3.754871</td>\n",
       "      <td>36.86260</td>\n",
       "      <td>0.005166</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.001991</td>\n",
       "      <td>2.031403</td>\n",
       "      <td>(C, Pb, Tb)</td>\n",
       "      <td>Tb3PbC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>200.200000</td>\n",
       "      <td>9.920000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.800000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>8.200000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.408814</td>\n",
       "      <td>0.087330</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>988</th>\n",
       "      <td>C1Tl1</td>\n",
       "      <td>-3.687275</td>\n",
       "      <td>15.77190</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.100973</td>\n",
       "      <td>2.100973</td>\n",
       "      <td>(C, Tl)</td>\n",
       "      <td>TlC</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.194446</td>\n",
       "      <td>0.048611</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>298</th>\n",
       "      <td>Au1C1</td>\n",
       "      <td>-4.001131</td>\n",
       "      <td>13.30960</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.240808</td>\n",
       "      <td>2.240808</td>\n",
       "      <td>(Au, C)</td>\n",
       "      <td>AuC</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>209.500000</td>\n",
       "      <td>15.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.000025</td>\n",
       "      <td>0.000006</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>655</th>\n",
       "      <td>Ag1C1</td>\n",
       "      <td>-3.770659</td>\n",
       "      <td>14.96150</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.248766</td>\n",
       "      <td>2.248766</td>\n",
       "      <td>(Ag, C)</td>\n",
       "      <td>AgC</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>209.500000</td>\n",
       "      <td>15.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.091627</td>\n",
       "      <td>0.022907</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8673</th>\n",
       "      <td>C1In1Mn3</td>\n",
       "      <td>-5.472056</td>\n",
       "      <td>25.26570</td>\n",
       "      <td>2.360537</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.331489</td>\n",
       "      <td>2.404375</td>\n",
       "      <td>(C, In, Mn)</td>\n",
       "      <td>Mn3InC</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>196.800000</td>\n",
       "      <td>24.240000</td>\n",
       "      <td>217.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.221199</td>\n",
       "      <td>0.033631</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3241</th>\n",
       "      <td>C1Ir3Sc1</td>\n",
       "      <td>-5.493234</td>\n",
       "      <td>20.45980</td>\n",
       "      <td>0.007683</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.928806</td>\n",
       "      <td>3.414139</td>\n",
       "      <td>(C, Ir, Sc)</td>\n",
       "      <td>ScIr3C</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>212.600000</td>\n",
       "      <td>14.880000</td>\n",
       "      <td>225.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.400000</td>\n",
       "      <td>4.400000</td>\n",
       "      <td>8.400000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.298143</td>\n",
       "      <td>0.034951</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>9338 rows × 243 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      composition  energy_pa  volume_pa  magmom_pa  bandgap   delta_e  \\\n",
       "1561        Eu1F2  -6.166852   13.69380  -0.000006    7.938 -4.566378   \n",
       "6353        F3La1  -6.772376   13.19320  -0.000004    6.277 -4.445824   \n",
       "10949    Ba1F8Tm2  -6.442630   12.88490   0.000220    7.659 -4.394542   \n",
       "10746    Ba1Er2F8  -6.457514   13.25270  -0.000011    7.716 -4.393368   \n",
       "7817        Ce1F3  -6.569408   12.30250        NaN    7.853 -4.282422   \n",
       "2155        F3Sc1  -6.942568   15.73650   0.000010    6.597 -4.267783   \n",
       "1028        Ca1F2  -5.849962   12.95550        NaN    7.800 -4.219407   \n",
       "1294        F2Sr1  -5.738242   15.56920        NaN    7.434 -4.205988   \n",
       "8997    Cs2F25Th6  -6.668349   14.04940        NaN    0.000 -4.165001   \n",
       "6947      F1La1O1  -7.789479   15.49310   0.000014    4.460 -4.150927   \n",
       "4784       F1O1Y1  -8.275739   12.97060  -0.000183    5.315 -4.127525   \n",
       "8932     F9Na1Th2  -6.551671   12.08220        NaN    6.879 -4.123541   \n",
       "5201      F1O1Sm1  -7.668317   14.01850  -0.000066    4.743 -4.103321   \n",
       "7109        F3Nd1  -6.370486   10.87690        NaN    6.017 -4.087064   \n",
       "4528      F1Nd1O1  -7.638411   14.58120  -0.000063    4.780 -4.057366   \n",
       "3860      F1O1Pu1 -10.031788   14.96730   1.666657    2.134 -4.009212   \n",
       "5142        Ba1F2  -5.578173   15.67250        NaN    5.772 -3.965715   \n",
       "7240        Lu2O3  -8.476902   13.37090        NaN    4.319 -3.953252   \n",
       "5848      F1O1Tb1  -7.699438   13.04660  -0.000068    5.186 -3.943446   \n",
       "8145        O3Tm2  -8.427001   13.79980        NaN    4.302 -3.923014   \n",
       "6472        F3Pu1  -8.570205   12.59320   1.250078    0.000 -3.902916   \n",
       "5556     Ba1F6Ti1  -6.196651   13.56960  -0.000012    4.214 -3.901260   \n",
       "7206        Er2O3  -8.424523   14.01210        NaN    4.240 -3.885210   \n",
       "8037      F6K2Th1  -5.900477   14.73490  -0.000005    7.147 -3.861815   \n",
       "7207        Ho2O3  -8.406367   14.23650        NaN    4.281 -3.861672   \n",
       "7208        Dy2O3  -8.391892   14.49970        NaN    4.160 -3.837314   \n",
       "8609     F6Na2Th1  -5.888478   12.16170   0.000002    6.834 -3.827037   \n",
       "5061        F2Mg1  -5.308629   10.41180        NaN    7.644 -3.823174   \n",
       "6839        Al1F3  -5.838680    9.65365        NaN    8.745 -3.809552   \n",
       "8904    Ba1F10Zr2  -6.385755   11.55270        NaN    5.920 -3.802131   \n",
       "...           ...        ...        ...        ...      ...       ...   \n",
       "3753     C1Sm3Sn1  -4.051789   37.61880   0.002262    0.000  1.403305   \n",
       "3356     C1Gd3Sn1  -4.002053   36.19040   0.001219    0.000  1.417224   \n",
       "3075     Al1C1Tm3  -3.826286   29.50050  -0.001284    0.000  1.451292   \n",
       "3395     C1Ho3Sn1  -3.920816   34.60060   0.006811    0.000  1.451494   \n",
       "3254     C1Er3Sn1  -3.898052   34.13120   0.003661    0.000  1.466186   \n",
       "1383      C1N1Si1  -6.110809    8.83310        NaN    0.000  1.476427   \n",
       "648         C1Pd1  -5.712231   10.88270        NaN    0.000  1.484666   \n",
       "559         Ag1N1  -3.981926   12.05000        NaN    0.000  1.488831   \n",
       "3756     C1Sn1Tm3  -3.822073   33.64500   0.006569    0.000  1.489175   \n",
       "604         Au1N1  -4.115373   12.56910        NaN    0.000  1.577898   \n",
       "3410     C1Ce3Tl1  -3.594897   41.47700   0.000365    0.000  1.586705   \n",
       "10524    C1Ho3In1  -3.545029   34.18110  -0.000513    0.000  1.588450   \n",
       "3718     C1Pr3Tl1  -3.588973   40.30940  -0.000870    0.000  1.591210   \n",
       "3676     C1Nd3Tl1  -3.578311   39.35990  -0.000829    0.000  1.594738   \n",
       "10526    C1Er3In1  -3.529980   33.73740  -0.000052    0.000  1.595427   \n",
       "3231     C1Gd3Tl1  -3.505727   36.36860  -0.001169    0.000  1.602615   \n",
       "3151     C1Dy3Tl1  -3.465702   35.26450  -0.000647    0.000  1.610499   \n",
       "3255     C1Ho3Tl1  -3.445394   34.75730  -0.000057    0.000  1.615982   \n",
       "3275     C1Er3Tl1  -3.430932   34.28130   0.000079    0.000  1.622371   \n",
       "8540     C1Gd3Pb1  -3.747352   41.32180   0.023677    0.000  1.629898   \n",
       "3463     C1Er3Pb1  -3.671169   35.47670   0.004224    0.000  1.651044   \n",
       "3755     C1Sn1Tb3  -3.977140   35.61460   0.003824    0.000  1.821748   \n",
       "8413     C1In1Tb3  -3.588094   35.15740        NaN    0.000  1.971963   \n",
       "4278        N1Ni4  -4.090944   15.25780   1.001967    0.000  1.986300   \n",
       "5656     C1Pb1Tb3  -3.754871   36.86260   0.005166    0.000  2.001991   \n",
       "988         C1Tl1  -3.687275   15.77190        NaN    0.000  2.100973   \n",
       "298         Au1C1  -4.001131   13.30960        NaN    0.000  2.240808   \n",
       "655         Ag1C1  -3.770659   14.96150        NaN    0.000  2.248766   \n",
       "8673     C1In1Mn3  -5.472056   25.26570   2.360537    0.000  2.331489   \n",
       "3241     C1Ir3Sc1  -5.493234   20.45980   0.007683    0.000  2.928806   \n",
       "\n",
       "       stability     comp_obj pretty_comp  nelems       ...        \\\n",
       "1561   -0.924527      (Eu, F)        EuF2       2       ...         \n",
       "6353    0.033410      (F, La)        LaF3       2       ...         \n",
       "10949  -0.289808  (Ba, F, Tm)     BaTm2F8       3       ...         \n",
       "10746  -0.035464  (Ba, Er, F)     BaEr2F8       3       ...         \n",
       "7817    0.089530      (Ce, F)        CeF3       2       ...         \n",
       "2155    0.002051      (F, Sc)        ScF3       2       ...         \n",
       "1028   -0.945717      (Ca, F)        CaF2       2       ...         \n",
       "1294   -1.335164      (F, Sr)        SrF2       2       ...         \n",
       "8997    0.115750  (Cs, F, Th)   Cs2Th6F25       3       ...         \n",
       "6947    0.007307   (F, La, O)        LaOF       3       ...         \n",
       "4784    0.000913    (F, O, Y)         YOF       3       ...         \n",
       "8932    0.104349  (F, Na, Th)     NaTh2F9       3       ...         \n",
       "5201   -0.081874   (F, O, Sm)        SmOF       3       ...         \n",
       "7109    0.304918      (F, Nd)        NdF3       2       ...         \n",
       "4528   -0.094029   (F, Nd, O)        NdOF       3       ...         \n",
       "3860    0.044323   (F, O, Pu)        PuOF       3       ...         \n",
       "5142    0.168672      (Ba, F)        BaF2       2       ...         \n",
       "7240    0.008382      (Lu, O)       Lu2O3       2       ...         \n",
       "5848   -0.063045   (F, O, Tb)        TbOF       3       ...         \n",
       "8145    0.008831      (O, Tm)       Tm2O3       2       ...         \n",
       "6472   -2.878117      (F, Pu)        PuF3       2       ...         \n",
       "5556   -0.546675  (Ba, F, Ti)      BaTiF6       3       ...         \n",
       "7206    0.011434      (Er, O)       Er2O3       2       ...         \n",
       "8037   -0.052297   (F, K, Th)      K2ThF6       3       ...         \n",
       "7207    0.012464      (Ho, O)       Ho2O3       2       ...         \n",
       "7208    0.012719      (Dy, O)       Dy2O3       2       ...         \n",
       "8609   -0.017120  (F, Na, Th)     Na2ThF6       3       ...         \n",
       "5061   -1.603273      (F, Mg)        MgF2       2       ...         \n",
       "6839    0.016560      (Al, F)        AlF3       2       ...         \n",
       "8904    0.241204  (Ba, F, Zr)    BaZr2F10       3       ...         \n",
       "...          ...          ...         ...     ...       ...         \n",
       "3753    1.871313  (C, Sm, Sn)      Sm3SnC       3       ...         \n",
       "3356    1.905729  (C, Gd, Sn)      Gd3SnC       3       ...         \n",
       "3075    1.708188  (Al, C, Tm)      Tm3AlC       3       ...         \n",
       "3395    2.003149  (C, Ho, Sn)      Ho3SnC       3       ...         \n",
       "3254    1.955516  (C, Er, Sn)      Er3SnC       3       ...         \n",
       "1383    2.219710   (C, N, Si)        SiCN       3       ...         \n",
       "648     1.484666      (C, Pd)         PdC       2       ...         \n",
       "559     1.488831      (Ag, N)         AgN       2       ...         \n",
       "3756    1.971952  (C, Sn, Tm)      Tm3SnC       3       ...         \n",
       "604     1.577898      (Au, N)         AuN       2       ...         \n",
       "3410    1.797934  (C, Ce, Tl)      Ce3TlC       3       ...         \n",
       "10524   1.956682  (C, Ho, In)      Ho3InC       3       ...         \n",
       "3718    1.813218  (C, Pr, Tl)      Pr3TlC       3       ...         \n",
       "3676    1.818630  (C, Nd, Tl)      Nd3TlC       3       ...         \n",
       "10526   1.900541  (C, Er, In)      Er3InC       3       ...         \n",
       "3231    1.847519  (C, Gd, Tl)      Gd3TlC       3       ...         \n",
       "3151    1.916933  (C, Dy, Tl)      Dy3TlC       3       ...         \n",
       "3255    1.930324  (C, Ho, Tl)      Ho3TlC       3       ...         \n",
       "3275    1.871657  (C, Er, Tl)      Er3TlC       3       ...         \n",
       "8540    2.008533  (C, Gd, Pb)      Gd3PbC       3       ...         \n",
       "3463    2.019484  (C, Er, Pb)      Er3PbC       3       ...         \n",
       "3755    1.964009  (C, Sn, Tb)      Tb3SnC       3       ...         \n",
       "8413    1.926167  (C, In, Tb)      Tb3InC       3       ...         \n",
       "4278    2.002843      (N, Ni)        Ni4N       2       ...         \n",
       "5656    2.031403  (C, Pb, Tb)      Tb3PbC       3       ...         \n",
       "988     2.100973      (C, Tl)         TlC       2       ...         \n",
       "298     2.240808      (Au, C)         AuC       2       ...         \n",
       "655     2.248766      (Ag, C)         AgC       2       ...         \n",
       "8673    2.404375  (C, In, Mn)      Mn3InC       3       ...         \n",
       "3241    3.414139  (C, Ir, Sc)      ScIr3C       3       ...         \n",
       "\n",
       "      mean SpaceGroupNumber avg_dev SpaceGroupNumber  mode SpaceGroupNumber  \\\n",
       "1561              86.333333                95.111111                   15.0   \n",
       "6353              59.750000                67.125000                   15.0   \n",
       "10949             67.000000                75.636364                   15.0   \n",
       "10746             67.000000                75.636364                   15.0   \n",
       "7817              59.750000                67.125000                   15.0   \n",
       "2155              59.750000                67.125000                   15.0   \n",
       "1028              85.000000                93.333333                   15.0   \n",
       "1294              85.000000                93.333333                   15.0   \n",
       "8997              66.151515                77.502296                   15.0   \n",
       "6947              73.666667                80.222222                   12.0   \n",
       "4784              73.666667                80.222222                   12.0   \n",
       "8932              67.833333                79.250000                   15.0   \n",
       "5201              64.333333                67.777778                   12.0   \n",
       "7109              59.750000                67.125000                   15.0   \n",
       "4528              73.666667                80.222222                   12.0   \n",
       "3860              12.666667                 1.555556                   11.0   \n",
       "5142              86.333333                95.111111                   15.0   \n",
       "7240              84.800000                87.360000                   12.0   \n",
       "5848              73.666667                80.222222                   12.0   \n",
       "8145              84.800000                87.360000                   12.0   \n",
       "6472              14.000000                 1.500000                   15.0   \n",
       "5556              64.125000                73.687500                   15.0   \n",
       "7206              84.800000                87.360000                   12.0   \n",
       "8037              85.888889                94.518519                   15.0   \n",
       "7207              84.800000                87.360000                   12.0   \n",
       "7208              84.800000                87.360000                   12.0   \n",
       "8609              85.888889                94.518519                   15.0   \n",
       "5061              74.666667                79.555556                   15.0   \n",
       "6839              67.500000                78.750000                   15.0   \n",
       "8904              59.000000                67.692308                   15.0   \n",
       "...                     ...                      ...                    ...   \n",
       "3753             166.600000                10.960000                  166.0   \n",
       "3356             183.400000                16.960000                  194.0   \n",
       "3075             200.200000                 9.920000                  194.0   \n",
       "3395             183.400000                16.960000                  194.0   \n",
       "3254             183.400000                16.960000                  194.0   \n",
       "1383             205.000000                14.666667                  194.0   \n",
       "648              209.500000                15.500000                  194.0   \n",
       "559              209.500000                15.500000                  194.0   \n",
       "3756             183.400000                16.960000                  194.0   \n",
       "604              209.500000                15.500000                  194.0   \n",
       "3410             194.000000                 0.000000                  194.0   \n",
       "10524            183.000000                17.600000                  194.0   \n",
       "3718             194.000000                 0.000000                  194.0   \n",
       "3676             194.000000                 0.000000                  194.0   \n",
       "10526            183.000000                17.600000                  194.0   \n",
       "3231             194.000000                 0.000000                  194.0   \n",
       "3151             194.000000                 0.000000                  194.0   \n",
       "3255             194.000000                 0.000000                  194.0   \n",
       "3275             194.000000                 0.000000                  194.0   \n",
       "8540             200.200000                 9.920000                  194.0   \n",
       "3463             200.200000                 9.920000                  194.0   \n",
       "3755             183.400000                16.960000                  194.0   \n",
       "8413             183.000000                17.600000                  194.0   \n",
       "4278             218.800000                 9.920000                  225.0   \n",
       "5656             200.200000                 9.920000                  194.0   \n",
       "988              194.000000                 0.000000                  194.0   \n",
       "298              209.500000                15.500000                  194.0   \n",
       "655              209.500000                15.500000                  194.0   \n",
       "8673             196.800000                24.240000                  217.0   \n",
       "3241             212.600000                14.880000                  225.0   \n",
       "\n",
       "       avg s valence electrons  avg p valence electrons  \\\n",
       "1561                  2.000000                 3.333333   \n",
       "6353                  2.000000                 3.750000   \n",
       "10949                 2.000000                 3.636364   \n",
       "10746                 2.000000                 3.636364   \n",
       "7817                  2.000000                 3.750000   \n",
       "2155                  2.000000                 3.750000   \n",
       "1028                  2.000000                 3.333333   \n",
       "1294                  2.000000                 3.333333   \n",
       "8997                  1.939394                 3.787879   \n",
       "6947                  2.000000                 3.000000   \n",
       "4784                  2.000000                 3.000000   \n",
       "8932                  1.916667                 3.750000   \n",
       "5201                  2.000000                 3.000000   \n",
       "7109                  2.000000                 3.750000   \n",
       "4528                  2.000000                 3.000000   \n",
       "3860                  2.000000                 3.000000   \n",
       "5142                  2.000000                 3.333333   \n",
       "7240                  2.000000                 2.400000   \n",
       "5848                  2.000000                 3.000000   \n",
       "8145                  2.000000                 2.400000   \n",
       "6472                  2.000000                 3.750000   \n",
       "5556                  2.000000                 3.750000   \n",
       "7206                  2.000000                 2.400000   \n",
       "8037                  1.777778                 3.333333   \n",
       "7207                  2.000000                 2.400000   \n",
       "7208                  2.000000                 2.400000   \n",
       "8609                  1.777778                 3.333333   \n",
       "5061                  2.000000                 3.333333   \n",
       "6839                  2.000000                 4.000000   \n",
       "8904                  2.000000                 3.846154   \n",
       "...                        ...                      ...   \n",
       "3753                  2.000000                 0.800000   \n",
       "3356                  2.000000                 0.800000   \n",
       "3075                  2.000000                 0.600000   \n",
       "3395                  2.000000                 0.800000   \n",
       "3254                  2.000000                 0.800000   \n",
       "1383                  2.000000                 2.333333   \n",
       "648                   1.000000                 1.000000   \n",
       "559                   1.500000                 1.500000   \n",
       "3756                  2.000000                 0.800000   \n",
       "604                   1.500000                 1.500000   \n",
       "3410                  2.000000                 0.600000   \n",
       "10524                 2.000000                 0.600000   \n",
       "3718                  2.000000                 0.600000   \n",
       "3676                  2.000000                 0.600000   \n",
       "10526                 2.000000                 0.600000   \n",
       "3231                  2.000000                 0.600000   \n",
       "3151                  2.000000                 0.600000   \n",
       "3255                  2.000000                 0.600000   \n",
       "3275                  2.000000                 0.600000   \n",
       "8540                  2.000000                 0.800000   \n",
       "3463                  2.000000                 0.800000   \n",
       "3755                  2.000000                 0.800000   \n",
       "8413                  2.000000                 0.600000   \n",
       "4278                  2.000000                 0.600000   \n",
       "5656                  2.000000                 0.800000   \n",
       "988                   2.000000                 1.500000   \n",
       "298                   1.500000                 1.000000   \n",
       "655                   1.500000                 1.000000   \n",
       "8673                  2.000000                 0.600000   \n",
       "3241                  2.000000                 0.400000   \n",
       "\n",
       "       avg d valence electrons  avg f valence electrons  compound possible  \\\n",
       "1561                  0.000000                 2.333333               True   \n",
       "6353                  0.250000                 0.000000               True   \n",
       "10949                 0.000000                 2.363636               True   \n",
       "10746                 0.000000                 2.181818               True   \n",
       "7817                  0.250000                 0.250000               True   \n",
       "2155                  0.250000                 0.000000               True   \n",
       "1028                  0.000000                 0.000000               True   \n",
       "1294                  0.000000                 0.000000               True   \n",
       "8997                  0.363636                 0.000000              False   \n",
       "6947                  0.333333                 0.000000               True   \n",
       "4784                  0.333333                 0.000000               True   \n",
       "8932                  0.333333                 0.000000               True   \n",
       "5201                  0.000000                 2.000000               True   \n",
       "7109                  0.000000                 1.000000               True   \n",
       "4528                  0.000000                 1.333333               True   \n",
       "3860                  0.000000                 2.000000              False   \n",
       "5142                  0.000000                 0.000000               True   \n",
       "7240                  0.400000                 5.600000               True   \n",
       "5848                  0.000000                 3.000000               True   \n",
       "8145                  0.000000                 5.200000               True   \n",
       "6472                  0.000000                 1.500000              False   \n",
       "5556                  0.250000                 0.000000               True   \n",
       "7206                  0.000000                 4.800000               True   \n",
       "8037                  0.222222                 0.000000               True   \n",
       "7207                  0.000000                 4.400000               True   \n",
       "7208                  0.000000                 4.000000               True   \n",
       "8609                  0.222222                 0.000000               True   \n",
       "5061                  0.000000                 0.000000               True   \n",
       "6839                  0.000000                 0.000000               True   \n",
       "8904                  0.307692                 0.000000               True   \n",
       "...                        ...                      ...                ...   \n",
       "3753                  2.000000                 3.600000              False   \n",
       "3356                  2.600000                 4.200000              False   \n",
       "3075                  0.000000                 7.800000              False   \n",
       "3395                  2.000000                 6.600000              False   \n",
       "3254                  2.000000                 7.200000              False   \n",
       "1383                  0.000000                 0.000000              False   \n",
       "648                   5.000000                 0.000000               True   \n",
       "559                   5.000000                 0.000000              False   \n",
       "3756                  2.000000                 7.800000              False   \n",
       "604                   5.000000                 7.000000               True   \n",
       "3410                  2.600000                 3.400000              False   \n",
       "10524                 2.000000                 6.600000              False   \n",
       "3718                  2.000000                 4.600000              False   \n",
       "3676                  2.000000                 5.200000              False   \n",
       "10526                 2.000000                 7.200000              False   \n",
       "3231                  2.600000                 7.000000              False   \n",
       "3151                  2.000000                 8.800000              False   \n",
       "3255                  2.000000                 9.400000              False   \n",
       "3275                  2.000000                10.000000              False   \n",
       "8540                  2.600000                 7.000000              False   \n",
       "3463                  2.000000                10.000000              False   \n",
       "3755                  2.000000                 5.400000              False   \n",
       "8413                  2.000000                 5.400000              False   \n",
       "4278                  6.400000                 0.000000              False   \n",
       "5656                  2.000000                 8.200000              False   \n",
       "988                   5.000000                 7.000000              False   \n",
       "298                   5.000000                 7.000000              False   \n",
       "655                   5.000000                 0.000000              False   \n",
       "8673                  5.000000                 0.000000              False   \n",
       "3241                  4.400000                 8.400000              False   \n",
       "\n",
       "       max ionic char  avg ionic char  \n",
       "1561         0.855156        0.190035  \n",
       "6353         0.874268        0.163925  \n",
       "10949        0.908097        0.172279  \n",
       "10746        0.908097        0.172530  \n",
       "7817         0.870607        0.163239  \n",
       "2155         0.820234        0.153794  \n",
       "1028         0.891402        0.198089  \n",
       "1294         0.899261        0.199836  \n",
       "8997         0.921450        0.157873  \n",
       "6947         0.874268        0.187799  \n",
       "4784         0.851088        0.181079  \n",
       "8932         0.902278        0.161106  \n",
       "5201         0.861103        0.183961  \n",
       "7109         0.866866        0.162537  \n",
       "4528         0.866866        0.185634  \n",
       "3860         0.838379        0.177467  \n",
       "5142         0.908097        0.201799  \n",
       "7240         0.691867        0.166048  \n",
       "5848         0.874268        0.187799  \n",
       "8145         0.698512        0.167643  \n",
       "6472         0.838379        0.157196  \n",
       "5556         0.908097        0.159288  \n",
       "7206         0.701803        0.168433  \n",
       "8037         0.917619        0.199101  \n",
       "7207         0.705072        0.169217  \n",
       "7208         0.708321        0.169997  \n",
       "8609         0.902278        0.196277  \n",
       "5061         0.831737        0.184830  \n",
       "6839         0.754443        0.141458  \n",
       "8904         0.908097        0.152186  \n",
       "...               ...             ...  \n",
       "3753         0.378799        0.066125  \n",
       "3356         0.365948        0.063383  \n",
       "3075         0.344594        0.053105  \n",
       "3395         0.353124        0.060676  \n",
       "3254         0.348856        0.059783  \n",
       "1383         0.277400        0.048433  \n",
       "648          0.030161        0.007540  \n",
       "559          0.265103        0.066276  \n",
       "3756         0.344594        0.058894  \n",
       "604          0.060587        0.015147  \n",
       "3410         0.400240        0.063077  \n",
       "10524        0.353124        0.056626  \n",
       "3718         0.395951        0.062283  \n",
       "3676         0.391662        0.061494  \n",
       "10526        0.348856        0.055810  \n",
       "3231         0.365948        0.056869  \n",
       "3151         0.357395        0.055371  \n",
       "3255         0.353124        0.054630  \n",
       "3275         0.348856        0.053895  \n",
       "8540         0.365948        0.077189  \n",
       "3463         0.348856        0.073181  \n",
       "3755         0.408814        0.072649  \n",
       "8413         0.408814        0.067668  \n",
       "4278         0.273288        0.043726  \n",
       "5656         0.408814        0.087330  \n",
       "988          0.194446        0.048611  \n",
       "298          0.000025        0.000006  \n",
       "655          0.091627        0.022907  \n",
       "8673         0.221199        0.033631  \n",
       "3241         0.298143        0.034951  \n",
       "\n",
       "[9338 rows x 243 columns]"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "%%time\n",
    "feature_calculators.featurize_dataframe(oqmd_data, col_id='comp_obj');"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9338, 145)"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data[feature_labels].shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(9338, 243)\n"
     ]
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data[feature_labels].isnull().any(axis=1)]\n",
    "print (oqmd_data.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>energy_pa</th>\n",
       "      <th>volume_pa</th>\n",
       "      <th>magmom_pa</th>\n",
       "      <th>bandgap</th>\n",
       "      <th>delta_e</th>\n",
       "      <th>stability</th>\n",
       "      <th>nelems</th>\n",
       "      <th>H</th>\n",
       "      <th>Li</th>\n",
       "      <th>Be</th>\n",
       "      <th>...</th>\n",
       "      <th>range SpaceGroupNumber</th>\n",
       "      <th>mean SpaceGroupNumber</th>\n",
       "      <th>avg_dev SpaceGroupNumber</th>\n",
       "      <th>mode SpaceGroupNumber</th>\n",
       "      <th>avg s valence electrons</th>\n",
       "      <th>avg p valence electrons</th>\n",
       "      <th>avg d valence electrons</th>\n",
       "      <th>avg f valence electrons</th>\n",
       "      <th>max ionic char</th>\n",
       "      <th>avg ionic char</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>count</th>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>6399.000000</td>\n",
       "      <td>9240.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>...</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "      <td>9338.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>mean</th>\n",
       "      <td>-5.591011</td>\n",
       "      <td>19.697866</td>\n",
       "      <td>0.180296</td>\n",
       "      <td>0.741798</td>\n",
       "      <td>-0.941423</td>\n",
       "      <td>0.027845</td>\n",
       "      <td>2.775862</td>\n",
       "      <td>0.017256</td>\n",
       "      <td>0.015645</td>\n",
       "      <td>0.003091</td>\n",
       "      <td>...</td>\n",
       "      <td>105.215464</td>\n",
       "      <td>161.940491</td>\n",
       "      <td>43.203228</td>\n",
       "      <td>131.652602</td>\n",
       "      <td>1.774062</td>\n",
       "      <td>1.393211</td>\n",
       "      <td>4.070882</td>\n",
       "      <td>2.193044</td>\n",
       "      <td>0.333931</td>\n",
       "      <td>0.064104</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>std</th>\n",
       "      <td>1.829821</td>\n",
       "      <td>7.159629</td>\n",
       "      <td>0.428427</td>\n",
       "      <td>1.489100</td>\n",
       "      <td>0.892836</td>\n",
       "      <td>1.742347</td>\n",
       "      <td>0.658919</td>\n",
       "      <td>0.094288</td>\n",
       "      <td>0.078174</td>\n",
       "      <td>0.040349</td>\n",
       "      <td>...</td>\n",
       "      <td>79.741196</td>\n",
       "      <td>52.839856</td>\n",
       "      <td>34.649407</td>\n",
       "      <td>86.080921</td>\n",
       "      <td>0.288188</td>\n",
       "      <td>1.120418</td>\n",
       "      <td>2.914522</td>\n",
       "      <td>3.095210</td>\n",
       "      <td>0.263486</td>\n",
       "      <td>0.054437</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>min</th>\n",
       "      <td>-12.578184</td>\n",
       "      <td>5.506200</td>\n",
       "      <td>-0.374343</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-4.566378</td>\n",
       "      <td>-2.878117</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>6.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25%</th>\n",
       "      <td>-6.827956</td>\n",
       "      <td>14.421550</td>\n",
       "      <td>-0.000047</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-1.275086</td>\n",
       "      <td>-0.071158</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>...</td>\n",
       "      <td>31.000000</td>\n",
       "      <td>117.333333</td>\n",
       "      <td>13.777778</td>\n",
       "      <td>15.000000</td>\n",
       "      <td>1.600000</td>\n",
       "      <td>0.500000</td>\n",
       "      <td>1.428571</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.124732</td>\n",
       "      <td>0.022851</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50%</th>\n",
       "      <td>-5.434765</td>\n",
       "      <td>18.766850</td>\n",
       "      <td>0.000352</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-0.649462</td>\n",
       "      <td>-0.017821</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>...</td>\n",
       "      <td>84.000000</td>\n",
       "      <td>182.400000</td>\n",
       "      <td>30.240000</td>\n",
       "      <td>166.000000</td>\n",
       "      <td>1.916667</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>0.600000</td>\n",
       "      <td>0.248906</td>\n",
       "      <td>0.043818</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75%</th>\n",
       "      <td>-4.240570</td>\n",
       "      <td>23.721175</td>\n",
       "      <td>0.089557</td>\n",
       "      <td>0.824750</td>\n",
       "      <td>-0.360946</td>\n",
       "      <td>0.013822</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>...</td>\n",
       "      <td>182.000000</td>\n",
       "      <td>207.000000</td>\n",
       "      <td>75.326446</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.285714</td>\n",
       "      <td>6.666667</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>0.526794</td>\n",
       "      <td>0.099577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>max</th>\n",
       "      <td>-0.474256</td>\n",
       "      <td>98.717400</td>\n",
       "      <td>4.473017</td>\n",
       "      <td>10.340000</td>\n",
       "      <td>2.928806</td>\n",
       "      <td>90.617378</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>0.888889</td>\n",
       "      <td>0.814815</td>\n",
       "      <td>0.833333</td>\n",
       "      <td>...</td>\n",
       "      <td>227.000000</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>113.500000</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>5.333333</td>\n",
       "      <td>10.000000</td>\n",
       "      <td>14.000000</td>\n",
       "      <td>0.921450</td>\n",
       "      <td>0.230363</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8 rows × 237 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "         energy_pa    volume_pa    magmom_pa      bandgap      delta_e  \\\n",
       "count  9338.000000  9338.000000  6399.000000  9240.000000  9338.000000   \n",
       "mean     -5.591011    19.697866     0.180296     0.741798    -0.941423   \n",
       "std       1.829821     7.159629     0.428427     1.489100     0.892836   \n",
       "min     -12.578184     5.506200    -0.374343     0.000000    -4.566378   \n",
       "25%      -6.827956    14.421550    -0.000047     0.000000    -1.275086   \n",
       "50%      -5.434765    18.766850     0.000352     0.000000    -0.649462   \n",
       "75%      -4.240570    23.721175     0.089557     0.824750    -0.360946   \n",
       "max      -0.474256    98.717400     4.473017    10.340000     2.928806   \n",
       "\n",
       "         stability       nelems            H           Li           Be  \\\n",
       "count  9338.000000  9338.000000  9338.000000  9338.000000  9338.000000   \n",
       "mean      0.027845     2.775862     0.017256     0.015645     0.003091   \n",
       "std       1.742347     0.658919     0.094288     0.078174     0.040349   \n",
       "min      -2.878117     2.000000     0.000000     0.000000     0.000000   \n",
       "25%      -0.071158     2.000000     0.000000     0.000000     0.000000   \n",
       "50%      -0.017821     3.000000     0.000000     0.000000     0.000000   \n",
       "75%       0.013822     3.000000     0.000000     0.000000     0.000000   \n",
       "max      90.617378     7.000000     0.888889     0.814815     0.833333   \n",
       "\n",
       "            ...        range SpaceGroupNumber  mean SpaceGroupNumber  \\\n",
       "count       ...                   9338.000000            9338.000000   \n",
       "mean        ...                    105.215464             161.940491   \n",
       "std         ...                     79.741196              52.839856   \n",
       "min         ...                      0.000000               6.500000   \n",
       "25%         ...                     31.000000             117.333333   \n",
       "50%         ...                     84.000000             182.400000   \n",
       "75%         ...                    182.000000             207.000000   \n",
       "max         ...                    227.000000             229.000000   \n",
       "\n",
       "       avg_dev SpaceGroupNumber  mode SpaceGroupNumber  \\\n",
       "count               9338.000000            9338.000000   \n",
       "mean                  43.203228             131.652602   \n",
       "std                   34.649407              86.080921   \n",
       "min                    0.000000               2.000000   \n",
       "25%                   13.777778              15.000000   \n",
       "50%                   30.240000             166.000000   \n",
       "75%                   75.326446             194.000000   \n",
       "max                  113.500000             229.000000   \n",
       "\n",
       "       avg s valence electrons  avg p valence electrons  \\\n",
       "count              9338.000000              9338.000000   \n",
       "mean                  1.774062                 1.393211   \n",
       "std                   0.288188                 1.120418   \n",
       "min                   0.250000                 0.000000   \n",
       "25%                   1.600000                 0.500000   \n",
       "50%                   1.916667                 1.000000   \n",
       "75%                   2.000000                 2.285714   \n",
       "max                   2.000000                 5.333333   \n",
       "\n",
       "       avg d valence electrons  avg f valence electrons  max ionic char  \\\n",
       "count              9338.000000              9338.000000     9338.000000   \n",
       "mean                  4.070882                 2.193044        0.333931   \n",
       "std                   2.914522                 3.095210        0.263486   \n",
       "min                   0.000000                 0.000000        0.000000   \n",
       "25%                   1.428571                 0.000000        0.124732   \n",
       "50%                   4.000000                 0.600000        0.248906   \n",
       "75%                   6.666667                 3.500000        0.526794   \n",
       "max                  10.000000                14.000000        0.921450   \n",
       "\n",
       "       avg ionic char  \n",
       "count     9338.000000  \n",
       "mean         0.064104  \n",
       "std          0.054437  \n",
       "min          0.000000  \n",
       "25%          0.022851  \n",
       "50%          0.043818  \n",
       "75%          0.099577  \n",
       "max          0.230363  \n",
       "\n",
       "[8 rows x 237 columns]"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.describe()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9338, 243)"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data['delta_e'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9338, 243)"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data['volume_pa'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9240, 243)"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data['bandgap'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'pretty_comp', 'comp_dict', 'delta_e', 'nelems', 'magmom_pa', 'comp_obj', 'composition', 'comp_fractions', 'energy_pa', 'stability', 'bandgap', 'volume_pa'}\n"
     ]
    }
   ],
   "source": [
    "properties = set(oqmd_data.columns.tolist()) - (set(feature_labels) | set(elements_present))\n",
    "print (properties)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(9240, 238)"
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "for col in ['composition', 'comp_fractions', 'comp_dict', 'nelems', 'comp_obj']: oqmd_data.drop(col, axis=1, inplace=True)\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'delta_e', 'magmom_pa', 'energy_pa', 'stability', 'bandgap', 'volume_pa'}\n"
     ]
    }
   ],
   "source": [
    "properties = set(oqmd_data.columns.tolist()) - (set(feature_labels) | set(elements_present) |{'pretty_comp'})\n",
    "print (properties)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "oqmd_data = oqmd_data[['pretty_comp']+elements_tl+list(feature_labels)+list(properties)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Index(['pretty_comp', 'H', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Na',\n",
      "       ...\n",
      "       'avg f valence electrons', 'compound possible', 'max ionic char',\n",
      "       'avg ionic char', 'delta_e', 'magmom_pa', 'energy_pa', 'stability',\n",
      "       'bandgap', 'volume_pa'],\n",
      "      dtype='object', length=238)\n",
      "(9240, 238)\n"
     ]
    }
   ],
   "source": [
    "print (oqmd_data.columns)\n",
    "print (oqmd_data.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "train_data, test_data = train_test_split(oqmd_data, test_size=0.1, random_state=1234567)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "((8316, 238), (924, 238))"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "train_data.shape, test_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(8316, 152) (924, 152)\n"
     ]
    }
   ],
   "source": [
    "train_data_phys = train_data[['pretty_comp']+list(feature_labels)+list(properties)]\n",
    "test_data_phys = test_data[['pretty_comp']+list(feature_labels)+list(properties)]\n",
    "print (train_data_phys.shape, test_data_phys.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "train_data_phys.to_csv('training-data/sample_train_set.csv', index=False)\n",
    "test_data_phys.to_csv('training-data/sample_test_set.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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