elemnet/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)], entries with single elements, and duplicate compositions, we end up with ~342K unique entries. Other datasets can be similarly processed to compute the elemental fractions and physical attributes from the composition."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "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 = '../data/oqmd_all-22Mar18.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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       "  <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": "code",
   "execution_count": 4,
   "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",
       "</div>"
      ],
      "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": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.rename(columns={'comp':'composition'}, inplace=True)\n",
    "oqmd_data[:2]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(619991, 7)"
      ]
     },
     "execution_count": 5,
     "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": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 18.3 s, sys: 67.5 ms, total: 18.4 s\n",
      "Wall time: 18.4 s\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "oqmd_data['comp_obj'] = oqmd_data['composition'].apply(lambda x: Composition(x))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "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",
      "/usr/local/lib/python3.6/site-packages/pymatgen/core/periodic_table.py:429: UserWarning:\n",
      "\n",
      "No electronegativity for Ar. 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 41.9 s, sys: 30.3 ms, total: 41.9 s\n",
      "Wall time: 41.9 s\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "oqmd_data['pretty_comp'] = oqmd_data['comp_obj'].apply(lambda x: x.reduced_formula)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reduced dataset to 341708 entries\n",
      "CPU times: user 703 ms, sys: 15.9 ms, total: 719 ms\n",
      "Wall time: 717 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": 9,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "oqmd_data['nelems'] = oqmd_data['comp_obj'].apply(lambda x: len(x))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341688, 10)"
      ]
     },
     "execution_count": 10,
     "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": 11,
   "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>88</td>\n",
       "      <td>88</td>\n",
       "      <td>88</td>\n",
       "      <td>41</td>\n",
       "      <td>88</td>\n",
       "      <td>88</td>\n",
       "      <td>88</td>\n",
       "      <td>88</td>\n",
       "      <td>88</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>16250</td>\n",
       "      <td>16250</td>\n",
       "      <td>16250</td>\n",
       "      <td>9669</td>\n",
       "      <td>16219</td>\n",
       "      <td>16250</td>\n",
       "      <td>16240</td>\n",
       "      <td>16250</td>\n",
       "      <td>16250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>263175</td>\n",
       "      <td>263174</td>\n",
       "      <td>263174</td>\n",
       "      <td>166354</td>\n",
       "      <td>263069</td>\n",
       "      <td>263175</td>\n",
       "      <td>249351</td>\n",
       "      <td>263175</td>\n",
       "      <td>263175</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>60519</td>\n",
       "      <td>60518</td>\n",
       "      <td>60518</td>\n",
       "      <td>54599</td>\n",
       "      <td>60507</td>\n",
       "      <td>60519</td>\n",
       "      <td>55179</td>\n",
       "      <td>60519</td>\n",
       "      <td>60519</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>1429</td>\n",
       "      <td>1429</td>\n",
       "      <td>1429</td>\n",
       "      <td>744</td>\n",
       "      <td>1428</td>\n",
       "      <td>1429</td>\n",
       "      <td>1428</td>\n",
       "      <td>1429</td>\n",
       "      <td>1429</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>202</td>\n",
       "      <td>202</td>\n",
       "      <td>202</td>\n",
       "      <td>79</td>\n",
       "      <td>202</td>\n",
       "      <td>202</td>\n",
       "      <td>202</td>\n",
       "      <td>202</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>25</td>\n",
       "      <td>25</td>\n",
       "      <td>25</td>\n",
       "      <td>10</td>\n",
       "      <td>25</td>\n",
       "      <td>25</td>\n",
       "      <td>25</td>\n",
       "      <td>25</td>\n",
       "      <td>25</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                88         88         88         41       88       88   \n",
       "2             16250      16250      16250       9669    16219    16250   \n",
       "3            263175     263174     263174     166354   263069   263175   \n",
       "4             60519      60518      60518      54599    60507    60519   \n",
       "5              1429       1429       1429        744     1428     1429   \n",
       "6               202        202        202         79      202      202   \n",
       "7                25         25         25         10       25       25   \n",
       "\n",
       "        stability  comp_obj  pretty_comp  \n",
       "nelems                                    \n",
       "1              88        88           88  \n",
       "2           16240     16250        16250  \n",
       "3          249351    263175       263175  \n",
       "4           55179     60519        60519  \n",
       "5            1428      1429         1429  \n",
       "6             202       202          202  \n",
       "7              25        25           25  "
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.groupby('nelems').count()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "        composition  energy_pa  volume_pa  magmom_pa  bandgap  delta_e  \\\n",
      "nelems                                                                   \n",
      "2             16250      16250      16250       9669    16219    16250   \n",
      "3            263175     263174     263174     166354   263069   263175   \n",
      "4             60519      60518      60518      54599    60507    60519   \n",
      "5              1429       1429       1429        744     1428     1429   \n",
      "6               202        202        202         79      202      202   \n",
      "7                25         25         25         10       25       25   \n",
      "\n",
      "        stability  comp_obj  pretty_comp  \n",
      "nelems                                    \n",
      "2           16240     16250        16250  \n",
      "3          249351    263175       263175  \n",
      "4           55179     60519        60519  \n",
      "5            1428      1429         1429  \n",
      "6             202       202          202  \n",
      "7              25        25           25  \n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "(341600, 10)"
      ]
     },
     "execution_count": 12,
     "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": 13,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 4.78 s, sys: 7.98 ms, total: 4.79 s\n",
      "Wall time: 4.79 s\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": 14,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'U', 'Sm', 'As', 'Ta', 'Gd', 'Sr', 'H', 'Pd', 'Ag', 'Rh', 'Si', 'Au', 'P', 'Ni', 'Mo', 'Hf', 'B', 'C', 'Sn', 'Nd', 'Cu', 'Ca', 'Ru', 'Zr', 'Ho', 'Th', 'Xe', 'S', 'Ti', 'La', 'Tm', 'Eu', 'Ba', 'Kr', 'In', 'Dy', 'Pr', 'Rb', 'Cs', 'Er', 'Nb', 'I', 'Se', 'Zn', 'Sc', 'Bi', 'Pu', 'F', 'Mn', 'Ce', 'Sb', 'Pb', 'Pt', 'Al', 'Lu', 'O', 'Ge', 'Tb', 'Na', 'K', 'Cd', 'N', 'Hg', 'Np', 'Pm', 'Ga', 'Be', 'Re', 'Ir', 'Li', 'Mg', 'Cl', 'Co', 'Br', 'Os', 'W', 'Cr', 'Ac', 'Te', 'Tc', 'Y', 'V', 'Yb', 'Pa', 'Tl', 'Fe'}\n",
      "CPU times: user 23.6 s, sys: 15.6 ms, total: 23.6 s\n",
      "Wall time: 23.6 s\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": 15,
   "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": 16,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'U', 'Sm', 'As', 'Ta', 'Gd', 'Sr', 'H', 'Pd', 'Ag', 'Rh', 'Si', 'Au', 'P', 'Ni', 'Mo', 'Hf', 'B', 'C', 'Sn', 'Nd', 'Cu', 'Ca', 'Ru', 'Zr', 'Ho', 'Th', 'Xe', 'S', 'Ti', 'La', 'Tm', 'Eu', 'Ba', 'Kr', 'In', 'Dy', 'Pr', 'Rb', 'Cs', 'Er', 'Nb', 'I', 'Se', 'Zn', 'Sc', 'Bi', 'Pu', 'F', 'Mn', 'Ce', 'Sb', 'Pb', 'Pt', 'Al', 'Lu', 'O', 'Ge', 'Tb', 'Na', 'K', 'Cd', 'N', 'Hg', 'Np', 'Pm', 'Ga', 'Be', 'Re', 'Ir', 'Li', 'Mg', 'Cl', 'Co', 'Br', 'Os', 'W', 'Cr', 'Ac', 'Te', 'Tc', 'Y', 'V', 'Yb', 'Pa', 'Tl', 'Fe'} 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": 17,
   "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": 18,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "       composition  energy_pa  volume_pa  magmom_pa  bandgap   delta_e  \\\n",
      "251840   Cs1F10Lu3  -6.356016    15.3841  -0.000026    7.611 -4.284843   \n",
      "\n",
      "        stability     comp_obj pretty_comp  nelems  \\\n",
      "251840  -0.411923  (Cs, F, Lu)    CsLu3F10       3   \n",
      "\n",
      "                                                comp_dict  \\\n",
      "251840  {'Cs': 0.07142857142857142, 'Lu': 0.2142857142...   \n",
      "\n",
      "                                           comp_fractions  \n",
      "251840  [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.71428573...  \n",
      "(341600, 12)\n",
      "(341600, 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": 19,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341600, 98)"
      ]
     },
     "execution_count": 19,
     "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": 20,
   "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": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.columns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "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": 22,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "feature_labels = feature_calculators.feature_labels()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "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": 24,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "609db78c2f7f46eb87b3a2d2d08ccbe3",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "HBox(children=(IntProgress(value=0, description='MultipleFeaturizer', max=341600, style=ProgressStyle(descript…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "CPU times: user 29.6 s, sys: 1.9 s, total: 31.5 s\n",
      "Wall time: 4min 16s\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>251840</th>\n",
       "      <td>Cs1F10Lu3</td>\n",
       "      <td>-6.356016</td>\n",
       "      <td>15.3841</td>\n",
       "      <td>-0.000026</td>\n",
       "      <td>7.611</td>\n",
       "      <td>-4.284843</td>\n",
       "      <td>-0.411923</td>\n",
       "      <td>(Cs, F, Lu)</td>\n",
       "      <td>CsLu3F10</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>68.642857</td>\n",
       "      <td>76.632653</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.928571</td>\n",
       "      <td>3.571429</td>\n",
       "      <td>0.214286</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.921450</td>\n",
       "      <td>0.176525</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>240464</th>\n",
       "      <td>F3Tb1</td>\n",
       "      <td>-6.695208</td>\n",
       "      <td>11.7933</td>\n",
       "      <td>0.000322</td>\n",
       "      <td>8.317</td>\n",
       "      <td>-4.280576</td>\n",
       "      <td>-3.306395</td>\n",
       "      <td>(F, Tb)</td>\n",
       "      <td>TbF3</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>2.250000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.874268</td>\n",
       "      <td>0.163925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>270658</th>\n",
       "      <td>Er3F10K1</td>\n",
       "      <td>-6.367075</td>\n",
       "      <td>12.6559</td>\n",
       "      <td>0.000001</td>\n",
       "      <td>7.353</td>\n",
       "      <td>-4.270220</td>\n",
       "      <td>-0.027914</td>\n",
       "      <td>(Er, F, K)</td>\n",
       "      <td>KEr3F10</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>68.642857</td>\n",
       "      <td>76.632653</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.928571</td>\n",
       "      <td>3.571429</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.571429</td>\n",
       "      <td>True</td>\n",
       "      <td>0.917619</td>\n",
       "      <td>0.177111</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>249661</th>\n",
       "      <td>F3Sc1</td>\n",
       "      <td>-6.944619</td>\n",
       "      <td>15.7811</td>\n",
       "      <td>0.000013</td>\n",
       "      <td>6.597</td>\n",
       "      <td>-4.269834</td>\n",
       "      <td>-3.171397</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>527724</th>\n",
       "      <td>F10Lu3Rb1</td>\n",
       "      <td>-6.346997</td>\n",
       "      <td>14.1302</td>\n",
       "      <td>-0.000014</td>\n",
       "      <td>7.371</td>\n",
       "      <td>-4.268079</td>\n",
       "      <td>-0.391680</td>\n",
       "      <td>(F, Lu, Rb)</td>\n",
       "      <td>RbLu3F10</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>68.642857</td>\n",
       "      <td>76.632653</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.928571</td>\n",
       "      <td>3.571429</td>\n",
       "      <td>0.214286</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.917619</td>\n",
       "      <td>0.176228</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>483610</th>\n",
       "      <td>F9Rb1Th2</td>\n",
       "      <td>-6.670073</td>\n",
       "      <td>15.0591</td>\n",
       "      <td>-0.000028</td>\n",
       "      <td>6.783</td>\n",
       "      <td>-4.261621</td>\n",
       "      <td>-0.022216</td>\n",
       "      <td>(F, Rb, Th)</td>\n",
       "      <td>RbTh2F9</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>0.917619</td>\n",
       "      <td>0.162375</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>250859</th>\n",
       "      <td>O2Th1</td>\n",
       "      <td>-9.367937</td>\n",
       "      <td>14.9368</td>\n",
       "      <td>-0.000087</td>\n",
       "      <td>4.867</td>\n",
       "      <td>-4.236914</td>\n",
       "      <td>-1.191793</td>\n",
       "      <td>(O, Th)</td>\n",
       "      <td>ThO2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>83.000000</td>\n",
       "      <td>94.666667</td>\n",
       "      <td>12.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.666667</td>\n",
       "      <td>0.666667</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.681744</td>\n",
       "      <td>0.151499</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>270266</th>\n",
       "      <td>F10K1Y3</td>\n",
       "      <td>-6.739374</td>\n",
       "      <td>13.2561</td>\n",
       "      <td>-0.000034</td>\n",
       "      <td>7.122</td>\n",
       "      <td>-4.235145</td>\n",
       "      <td>-0.177026</td>\n",
       "      <td>(F, K, Y)</td>\n",
       "      <td>KY3F10</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>68.642857</td>\n",
       "      <td>76.632653</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.928571</td>\n",
       "      <td>3.571429</td>\n",
       "      <td>0.214286</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.917619</td>\n",
       "      <td>0.177686</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>265231</th>\n",
       "      <td>F9Na1Th2</td>\n",
       "      <td>-6.656020</td>\n",
       "      <td>13.2539</td>\n",
       "      <td>0.000015</td>\n",
       "      <td>6.719</td>\n",
       "      <td>-4.227890</td>\n",
       "      <td>-0.005018</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>1028</th>\n",
       "      <td>Ca1F2</td>\n",
       "      <td>-5.849962</td>\n",
       "      <td>12.9555</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>447851</th>\n",
       "      <td>F1O1Tm1</td>\n",
       "      <td>-7.691623</td>\n",
       "      <td>12.2410</td>\n",
       "      <td>-0.000070</td>\n",
       "      <td>5.693</td>\n",
       "      <td>-4.206542</td>\n",
       "      <td>-0.202798</td>\n",
       "      <td>(F, O, Tm)</td>\n",
       "      <td>TmOF</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>4.333333</td>\n",
       "      <td>True</td>\n",
       "      <td>0.844829</td>\n",
       "      <td>0.179294</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1294</th>\n",
       "      <td>F2Sr1</td>\n",
       "      <td>-5.738242</td>\n",
       "      <td>15.5692</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>447854</th>\n",
       "      <td>F1Lu1O1</td>\n",
       "      <td>-7.707449</td>\n",
       "      <td>11.9056</td>\n",
       "      <td>0.000178</td>\n",
       "      <td>5.679</td>\n",
       "      <td>-4.205982</td>\n",
       "      <td>0.000703</td>\n",
       "      <td>(F, Lu, O)</td>\n",
       "      <td>LuOF</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>4.666667</td>\n",
       "      <td>True</td>\n",
       "      <td>0.840550</td>\n",
       "      <td>0.178080</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11205</th>\n",
       "      <td>F3Y1</td>\n",
       "      <td>-6.906913</td>\n",
       "      <td>12.1360</td>\n",
       "      <td>-0.000062</td>\n",
       "      <td>6.233</td>\n",
       "      <td>-4.198115</td>\n",
       "      <td>-3.074447</td>\n",
       "      <td>(F, Y)</td>\n",
       "      <td>YF3</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>0.851088</td>\n",
       "      <td>0.159579</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>330975</th>\n",
       "      <td>F7Ho2K1</td>\n",
       "      <td>-6.240149</td>\n",
       "      <td>13.2465</td>\n",
       "      <td>-0.000003</td>\n",
       "      <td>6.987</td>\n",
       "      <td>-4.195273</td>\n",
       "      <td>-0.058812</td>\n",
       "      <td>(F, Ho, K)</td>\n",
       "      <td>KHo2F7</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>72.200000</td>\n",
       "      <td>80.080000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.900000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.200000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.917619</td>\n",
       "      <td>0.183920</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17645</th>\n",
       "      <td>F3Pm1</td>\n",
       "      <td>-6.462620</td>\n",
       "      <td>10.8761</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.263</td>\n",
       "      <td>-4.183618</td>\n",
       "      <td>-2.992623</td>\n",
       "      <td>(F, Pm)</td>\n",
       "      <td>PmF3</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>1.250000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.868747</td>\n",
       "      <td>0.162890</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8997</th>\n",
       "      <td>Cs2F25Th6</td>\n",
       "      <td>-6.668349</td>\n",
       "      <td>14.0494</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>127777</th>\n",
       "      <td>F1La1O1</td>\n",
       "      <td>-7.796786</td>\n",
       "      <td>15.7112</td>\n",
       "      <td>0.000016</td>\n",
       "      <td>4.851</td>\n",
       "      <td>-4.158234</td>\n",
       "      <td>-0.104943</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>242323</th>\n",
       "      <td>F7Sm1Zr1</td>\n",
       "      <td>-6.764703</td>\n",
       "      <td>14.1769</td>\n",
       "      <td>0.000037</td>\n",
       "      <td>6.267</td>\n",
       "      <td>-4.157991</td>\n",
       "      <td>0.007857</td>\n",
       "      <td>(F, Sm, Zr)</td>\n",
       "      <td>SmZrF7</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>51.666667</td>\n",
       "      <td>57.037037</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.888889</td>\n",
       "      <td>0.222222</td>\n",
       "      <td>0.666667</td>\n",
       "      <td>True</td>\n",
       "      <td>0.861103</td>\n",
       "      <td>0.145982</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>243308</th>\n",
       "      <td>F3Gd1</td>\n",
       "      <td>-6.411786</td>\n",
       "      <td>10.3021</td>\n",
       "      <td>0.001473</td>\n",
       "      <td>5.532</td>\n",
       "      <td>-4.155325</td>\n",
       "      <td>-3.003319</td>\n",
       "      <td>(F, Gd)</td>\n",
       "      <td>GdF3</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>1.750000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.855156</td>\n",
       "      <td>0.160342</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>247441</th>\n",
       "      <td>Ba1F2</td>\n",
       "      <td>-5.746845</td>\n",
       "      <td>19.1701</td>\n",
       "      <td>NaN</td>\n",
       "      <td>7.047</td>\n",
       "      <td>-4.134386</td>\n",
       "      <td>-0.846387</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>242301</th>\n",
       "      <td>Ce1F7Zr1</td>\n",
       "      <td>-6.745617</td>\n",
       "      <td>14.7988</td>\n",
       "      <td>0.000258</td>\n",
       "      <td>6.390</td>\n",
       "      <td>-4.131971</td>\n",
       "      <td>0.011648</td>\n",
       "      <td>(Ce, F, Zr)</td>\n",
       "      <td>CeZrF7</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>54.777778</td>\n",
       "      <td>61.876543</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.888889</td>\n",
       "      <td>0.333333</td>\n",
       "      <td>0.111111</td>\n",
       "      <td>True</td>\n",
       "      <td>0.870607</td>\n",
       "      <td>0.146859</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>271673</th>\n",
       "      <td>F12Th1Zr2</td>\n",
       "      <td>-6.930662</td>\n",
       "      <td>13.0091</td>\n",
       "      <td>-0.000054</td>\n",
       "      <td>6.038</td>\n",
       "      <td>-4.131299</td>\n",
       "      <td>-0.003872</td>\n",
       "      <td>(F, Th, Zr)</td>\n",
       "      <td>ThZr2F12</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>52.866667</td>\n",
       "      <td>60.586667</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>0.400000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.833972</td>\n",
       "      <td>0.132715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>446841</th>\n",
       "      <td>F1O1Y1</td>\n",
       "      <td>-8.276652</td>\n",
       "      <td>12.9985</td>\n",
       "      <td>-0.000183</td>\n",
       "      <td>5.265</td>\n",
       "      <td>-4.128438</td>\n",
       "      <td>-0.146946</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>243297</th>\n",
       "      <td>Dy1F3</td>\n",
       "      <td>-6.371208</td>\n",
       "      <td>10.0422</td>\n",
       "      <td>-0.000373</td>\n",
       "      <td>5.745</td>\n",
       "      <td>-4.128139</td>\n",
       "      <td>-2.287610</td>\n",
       "      <td>(Dy, F)</td>\n",
       "      <td>DyF3</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>2.500000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.851088</td>\n",
       "      <td>0.159579</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>269847</th>\n",
       "      <td>F10K1Tb3</td>\n",
       "      <td>-6.379992</td>\n",
       "      <td>13.4196</td>\n",
       "      <td>-0.000034</td>\n",
       "      <td>7.075</td>\n",
       "      <td>-4.127905</td>\n",
       "      <td>-0.042693</td>\n",
       "      <td>(F, K, Tb)</td>\n",
       "      <td>KTb3F10</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>68.642857</td>\n",
       "      <td>76.632653</td>\n",
       "      <td>15.0</td>\n",
       "      <td>1.928571</td>\n",
       "      <td>3.571429</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.928571</td>\n",
       "      <td>True</td>\n",
       "      <td>0.917619</td>\n",
       "      <td>0.180931</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>474271</th>\n",
       "      <td>Ac1F1O1</td>\n",
       "      <td>-7.476084</td>\n",
       "      <td>17.4617</td>\n",
       "      <td>0.000013</td>\n",
       "      <td>4.399</td>\n",
       "      <td>-4.114009</td>\n",
       "      <td>-0.177884</td>\n",
       "      <td>(Ac, F, O)</td>\n",
       "      <td>AcOF</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>84.000000</td>\n",
       "      <td>94.000000</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>270089</th>\n",
       "      <td>F11Pr1Zr2</td>\n",
       "      <td>-6.812129</td>\n",
       "      <td>14.6027</td>\n",
       "      <td>-0.000051</td>\n",
       "      <td>6.292</td>\n",
       "      <td>-4.105321</td>\n",
       "      <td>-0.011412</td>\n",
       "      <td>(F, Pr, Zr)</td>\n",
       "      <td>PrZr2F11</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>53.357143</td>\n",
       "      <td>60.275510</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.928571</td>\n",
       "      <td>0.285714</td>\n",
       "      <td>0.214286</td>\n",
       "      <td>True</td>\n",
       "      <td>0.868747</td>\n",
       "      <td>0.141707</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5201</th>\n",
       "      <td>F1O1Sm1</td>\n",
       "      <td>-7.668317</td>\n",
       "      <td>14.0185</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>271603</th>\n",
       "      <td>F4Hf1</td>\n",
       "      <td>-7.252460</td>\n",
       "      <td>11.4997</td>\n",
       "      <td>0.000129</td>\n",
       "      <td>5.792</td>\n",
       "      <td>-4.095846</td>\n",
       "      <td>-1.615806</td>\n",
       "      <td>(F, Hf)</td>\n",
       "      <td>HfF4</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>50.800000</td>\n",
       "      <td>57.280000</td>\n",
       "      <td>15.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>0.400000</td>\n",
       "      <td>2.800000</td>\n",
       "      <td>True</td>\n",
       "      <td>0.833972</td>\n",
       "      <td>0.133436</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>216999</th>\n",
       "      <td>Cs1K1W2</td>\n",
       "      <td>-3.903715</td>\n",
       "      <td>41.3718</td>\n",
       "      <td>2.516894</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.064220</td>\n",
       "      <td>3.065556</td>\n",
       "      <td>(Cs, K, W)</td>\n",
       "      <td>CsKW2</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.113426</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>199918</th>\n",
       "      <td>Cs2Tc1W1</td>\n",
       "      <td>-3.181392</td>\n",
       "      <td>24.7086</td>\n",
       "      <td>0.000301</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.076160</td>\n",
       "      <td>3.076160</td>\n",
       "      <td>(Cs, Tc, W)</td>\n",
       "      <td>Cs2TcW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>220.250000</td>\n",
       "      <td>13.125000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.093861</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>215190</th>\n",
       "      <td>Cs1Rb1W2</td>\n",
       "      <td>-3.855647</td>\n",
       "      <td>43.0051</td>\n",
       "      <td>2.528709</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.078882</td>\n",
       "      <td>3.079786</td>\n",
       "      <td>(Cs, Rb, W)</td>\n",
       "      <td>CsRbW2</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.113426</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>199975</th>\n",
       "      <td>Cs2Mo1Re1</td>\n",
       "      <td>-3.148282</td>\n",
       "      <td>24.5701</td>\n",
       "      <td>0.000418</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.096757</td>\n",
       "      <td>3.102003</td>\n",
       "      <td>(Cs, Mo, Re)</td>\n",
       "      <td>Cs2ReMo</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>220.250000</td>\n",
       "      <td>13.125000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.500000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.374513</td>\n",
       "      <td>0.080999</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85946</th>\n",
       "      <td>Ac2Dy1Fe1</td>\n",
       "      <td>-2.162748</td>\n",
       "      <td>29.2964</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.117604</td>\n",
       "      <td>3.146974</td>\n",
       "      <td>(Ac, Dy, Fe)</td>\n",
       "      <td>Ac2DyFe</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>218.250000</td>\n",
       "      <td>12.125000</td>\n",
       "      <td>225.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>2.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.124732</td>\n",
       "      <td>0.021593</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>237118</th>\n",
       "      <td>Rb2Re1Tc1</td>\n",
       "      <td>-3.049019</td>\n",
       "      <td>26.6548</td>\n",
       "      <td>-0.001050</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.128410</td>\n",
       "      <td>3.128410</td>\n",
       "      <td>(Rb, Re, Tc)</td>\n",
       "      <td>Rb2ReTc</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>211.500000</td>\n",
       "      <td>17.500000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.500000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.252933</td>\n",
       "      <td>0.063233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>106385</th>\n",
       "      <td>Ca1Rb1Tm2</td>\n",
       "      <td>0.162440</td>\n",
       "      <td>16.6910</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.135175</td>\n",
       "      <td>3.135175</td>\n",
       "      <td>(Ca, Rb, Tm)</td>\n",
       "      <td>RbCaTm2</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>210.500000</td>\n",
       "      <td>16.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.750000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>6.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.045173</td>\n",
       "      <td>0.008089</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>235193</th>\n",
       "      <td>Rb2Tc1W1</td>\n",
       "      <td>-3.130216</td>\n",
       "      <td>26.8074</td>\n",
       "      <td>-0.014784</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.181560</td>\n",
       "      <td>3.181560</td>\n",
       "      <td>(Rb, Tc, W)</td>\n",
       "      <td>Rb2TcW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>220.250000</td>\n",
       "      <td>13.125000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.447278</td>\n",
       "      <td>0.090747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>201449</th>\n",
       "      <td>Cs2Mo1W1</td>\n",
       "      <td>-3.194044</td>\n",
       "      <td>25.1623</td>\n",
       "      <td>1.209715</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.185343</td>\n",
       "      <td>3.190325</td>\n",
       "      <td>(Cs, Mo, W)</td>\n",
       "      <td>Cs2MoW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.104939</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>235710</th>\n",
       "      <td>Rb2Re1W1</td>\n",
       "      <td>-3.632578</td>\n",
       "      <td>26.8431</td>\n",
       "      <td>1.687154</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.194715</td>\n",
       "      <td>3.194715</td>\n",
       "      <td>(Rb, Re, W)</td>\n",
       "      <td>Rb2ReW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>220.250000</td>\n",
       "      <td>13.125000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.447278</td>\n",
       "      <td>0.090747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>249998</th>\n",
       "      <td>Br2C3</td>\n",
       "      <td>-2.848224</td>\n",
       "      <td>15.4474</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.209060</td>\n",
       "      <td>3.209060</td>\n",
       "      <td>(Br, C)</td>\n",
       "      <td>C3Br2</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>142.000000</td>\n",
       "      <td>62.400000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>3.200000</td>\n",
       "      <td>4.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.041154</td>\n",
       "      <td>0.009877</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54336</th>\n",
       "      <td>Co1Gd1Sm2</td>\n",
       "      <td>-2.076815</td>\n",
       "      <td>24.7457</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.216728</td>\n",
       "      <td>3.333158</td>\n",
       "      <td>(Co, Gd, Sm)</td>\n",
       "      <td>Sm2GdCo</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>180.000000</td>\n",
       "      <td>14.000000</td>\n",
       "      <td>166.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>4.750000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.118407</td>\n",
       "      <td>0.021652</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>200943</th>\n",
       "      <td>Cs2Os1Re1</td>\n",
       "      <td>-3.117057</td>\n",
       "      <td>25.7302</td>\n",
       "      <td>-0.012256</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.222455</td>\n",
       "      <td>3.255881</td>\n",
       "      <td>(Cs, Os, Re)</td>\n",
       "      <td>Cs2ReOs</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>211.500000</td>\n",
       "      <td>17.500000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.750000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.391662</td>\n",
       "      <td>0.083486</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>236381</th>\n",
       "      <td>Os1Rb2Re1</td>\n",
       "      <td>-3.147660</td>\n",
       "      <td>26.7419</td>\n",
       "      <td>0.001216</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.246075</td>\n",
       "      <td>3.279501</td>\n",
       "      <td>(Os, Rb, Re)</td>\n",
       "      <td>Rb2ReOs</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>211.500000</td>\n",
       "      <td>17.500000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.750000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.378799</td>\n",
       "      <td>0.080357</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>138656</th>\n",
       "      <td>K2Re1W1</td>\n",
       "      <td>-3.646523</td>\n",
       "      <td>24.4204</td>\n",
       "      <td>0.003922</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.247583</td>\n",
       "      <td>3.247583</td>\n",
       "      <td>(K, Re, W)</td>\n",
       "      <td>K2ReW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>220.250000</td>\n",
       "      <td>13.125000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.447278</td>\n",
       "      <td>0.090747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>610000</th>\n",
       "      <td>Cr1Cs1Re1</td>\n",
       "      <td>-4.316183</td>\n",
       "      <td>47.3333</td>\n",
       "      <td>3.327715</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.279115</td>\n",
       "      <td>NaN</td>\n",
       "      <td>(Cr, Cs, Re)</td>\n",
       "      <td>CsCrRe</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>217.333333</td>\n",
       "      <td>15.555556</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>3.333333</td>\n",
       "      <td>4.666667</td>\n",
       "      <td>False</td>\n",
       "      <td>0.265103</td>\n",
       "      <td>0.050200</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>237000</th>\n",
       "      <td>Mo1Rb2W1</td>\n",
       "      <td>-3.144344</td>\n",
       "      <td>27.0758</td>\n",
       "      <td>-0.012483</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.289265</td>\n",
       "      <td>3.294247</td>\n",
       "      <td>(Mo, Rb, W)</td>\n",
       "      <td>Rb2MoW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.447278</td>\n",
       "      <td>0.101740</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>610011</th>\n",
       "      <td>Cr1Cs1W1</td>\n",
       "      <td>-4.441404</td>\n",
       "      <td>47.5797</td>\n",
       "      <td>3.647336</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.333025</td>\n",
       "      <td>NaN</td>\n",
       "      <td>(Cr, Cs, W)</td>\n",
       "      <td>CsCrW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>4.666667</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.083079</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>167448</th>\n",
       "      <td>Ce2Nd1Ti1</td>\n",
       "      <td>-2.146617</td>\n",
       "      <td>30.1331</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.357212</td>\n",
       "      <td>3.357212</td>\n",
       "      <td>(Ce, Nd, Ti)</td>\n",
       "      <td>Ce2NdTi</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>0.000000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.043142</td>\n",
       "      <td>0.007856</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>200368</th>\n",
       "      <td>Cs2Re1W1</td>\n",
       "      <td>-3.374104</td>\n",
       "      <td>24.9657</td>\n",
       "      <td>0.079752</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.398966</td>\n",
       "      <td>3.398966</td>\n",
       "      <td>(Cs, Re, W)</td>\n",
       "      <td>Cs2ReW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>220.250000</td>\n",
       "      <td>13.125000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.250000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.093861</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>217736</th>\n",
       "      <td>Cs1Rb1Re2</td>\n",
       "      <td>-3.253911</td>\n",
       "      <td>25.0687</td>\n",
       "      <td>0.002036</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.411924</td>\n",
       "      <td>3.412828</td>\n",
       "      <td>(Cs, Rb, Re)</td>\n",
       "      <td>CsRbRe2</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>211.500000</td>\n",
       "      <td>17.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.500000</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.265103</td>\n",
       "      <td>0.064769</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>167704</th>\n",
       "      <td>Ce2Pr1Ti1</td>\n",
       "      <td>-2.073684</td>\n",
       "      <td>30.3357</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.433118</td>\n",
       "      <td>3.433118</td>\n",
       "      <td>(Ce, Pr, Ti)</td>\n",
       "      <td>Ce2PrTi</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>0.000000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>1.250000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.043142</td>\n",
       "      <td>0.007968</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67870</th>\n",
       "      <td>Ce1Pr2Ti1</td>\n",
       "      <td>-2.036816</td>\n",
       "      <td>30.2824</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.469395</td>\n",
       "      <td>3.469395</td>\n",
       "      <td>(Ce, Pr, Ti)</td>\n",
       "      <td>CePr2Ti</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>0.000000</td>\n",
       "      <td>0.750000</td>\n",
       "      <td>1.750000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.043142</td>\n",
       "      <td>0.007844</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61597</th>\n",
       "      <td>Co1U1Yb2</td>\n",
       "      <td>-1.850680</td>\n",
       "      <td>21.5735</td>\n",
       "      <td>1.741323</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.501186</td>\n",
       "      <td>3.637321</td>\n",
       "      <td>(Co, U, Yb)</td>\n",
       "      <td>Yb2UCo</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>176.750000</td>\n",
       "      <td>56.875000</td>\n",
       "      <td>225.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>7.750000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.141098</td>\n",
       "      <td>0.023850</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>86826</th>\n",
       "      <td>Ac2Ba1Ni1</td>\n",
       "      <td>-0.393441</td>\n",
       "      <td>32.7462</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.532098</td>\n",
       "      <td>3.600097</td>\n",
       "      <td>(Ac, Ba, Ni)</td>\n",
       "      <td>BaAc2Ni</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>226.000000</td>\n",
       "      <td>1.500000</td>\n",
       "      <td>225.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.500000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.229026</td>\n",
       "      <td>0.034595</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52206</th>\n",
       "      <td>Lu1Pb1Tl2</td>\n",
       "      <td>0.672970</td>\n",
       "      <td>14.3366</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.909717</td>\n",
       "      <td>4.095164</td>\n",
       "      <td>(Lu, Pb, Tl)</td>\n",
       "      <td>LuTl2Pb</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>201.750000</td>\n",
       "      <td>11.625000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>7.750000</td>\n",
       "      <td>14.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.244896</td>\n",
       "      <td>0.033877</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>168819</th>\n",
       "      <td>Ac1Ce2Ni1</td>\n",
       "      <td>-0.891279</td>\n",
       "      <td>28.9844</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.915462</td>\n",
       "      <td>4.055282</td>\n",
       "      <td>(Ac, Ce, Ni)</td>\n",
       "      <td>AcCe2Ni</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>209.500000</td>\n",
       "      <td>15.500000</td>\n",
       "      <td>194.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.750000</td>\n",
       "      <td>0.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.151279</td>\n",
       "      <td>0.027525</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>566062</th>\n",
       "      <td>Cs1Cu1U1</td>\n",
       "      <td>-1.305208</td>\n",
       "      <td>26.2373</td>\n",
       "      <td>0.102824</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.982437</td>\n",
       "      <td>3.982437</td>\n",
       "      <td>(Cs, Cu, U)</td>\n",
       "      <td>CsUCu</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>172.333333</td>\n",
       "      <td>72.888889</td>\n",
       "      <td>63.0</td>\n",
       "      <td>1.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>3.666667</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.265103</td>\n",
       "      <td>0.045979</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>90436</th>\n",
       "      <td>Hf1Ni1Pa2</td>\n",
       "      <td>-4.617260</td>\n",
       "      <td>20.9515</td>\n",
       "      <td>0.860438</td>\n",
       "      <td>0.000</td>\n",
       "      <td>4.011125</td>\n",
       "      <td>4.270641</td>\n",
       "      <td>(Hf, Ni, Pa)</td>\n",
       "      <td>HfPa2Ni</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>174.250000</td>\n",
       "      <td>35.250000</td>\n",
       "      <td>139.0</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>4.500000</td>\n",
       "      <td>False</td>\n",
       "      <td>0.088829</td>\n",
       "      <td>0.011940</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>543984</th>\n",
       "      <td>Cs1Mo1W1</td>\n",
       "      <td>-4.159074</td>\n",
       "      <td>49.5049</td>\n",
       "      <td>3.648546</td>\n",
       "      <td>0.000</td>\n",
       "      <td>4.061899</td>\n",
       "      <td>4.068541</td>\n",
       "      <td>(Cs, Mo, W)</td>\n",
       "      <td>CsMoW</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>229.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>229.0</td>\n",
       "      <td>1.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>4.666667</td>\n",
       "      <td>False</td>\n",
       "      <td>0.460021</td>\n",
       "      <td>0.093832</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>341600 rows × 243 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       composition  energy_pa  volume_pa  magmom_pa  bandgap   delta_e  \\\n",
       "251840   Cs1F10Lu3  -6.356016    15.3841  -0.000026    7.611 -4.284843   \n",
       "240464       F3Tb1  -6.695208    11.7933   0.000322    8.317 -4.280576   \n",
       "270658    Er3F10K1  -6.367075    12.6559   0.000001    7.353 -4.270220   \n",
       "249661       F3Sc1  -6.944619    15.7811   0.000013    6.597 -4.269834   \n",
       "527724   F10Lu3Rb1  -6.346997    14.1302  -0.000014    7.371 -4.268079   \n",
       "483610    F9Rb1Th2  -6.670073    15.0591  -0.000028    6.783 -4.261621   \n",
       "250859       O2Th1  -9.367937    14.9368  -0.000087    4.867 -4.236914   \n",
       "270266     F10K1Y3  -6.739374    13.2561  -0.000034    7.122 -4.235145   \n",
       "265231    F9Na1Th2  -6.656020    13.2539   0.000015    6.719 -4.227890   \n",
       "1028         Ca1F2  -5.849962    12.9555        NaN    7.800 -4.219407   \n",
       "447851     F1O1Tm1  -7.691623    12.2410  -0.000070    5.693 -4.206542   \n",
       "1294         F2Sr1  -5.738242    15.5692        NaN    7.434 -4.205988   \n",
       "447854     F1Lu1O1  -7.707449    11.9056   0.000178    5.679 -4.205982   \n",
       "11205         F3Y1  -6.906913    12.1360  -0.000062    6.233 -4.198115   \n",
       "330975     F7Ho2K1  -6.240149    13.2465  -0.000003    6.987 -4.195273   \n",
       "17645        F3Pm1  -6.462620    10.8761        NaN    5.263 -4.183618   \n",
       "8997     Cs2F25Th6  -6.668349    14.0494        NaN    0.000 -4.165001   \n",
       "127777     F1La1O1  -7.796786    15.7112   0.000016    4.851 -4.158234   \n",
       "242323    F7Sm1Zr1  -6.764703    14.1769   0.000037    6.267 -4.157991   \n",
       "243308       F3Gd1  -6.411786    10.3021   0.001473    5.532 -4.155325   \n",
       "247441       Ba1F2  -5.746845    19.1701        NaN    7.047 -4.134386   \n",
       "242301    Ce1F7Zr1  -6.745617    14.7988   0.000258    6.390 -4.131971   \n",
       "271673   F12Th1Zr2  -6.930662    13.0091  -0.000054    6.038 -4.131299   \n",
       "446841      F1O1Y1  -8.276652    12.9985  -0.000183    5.265 -4.128438   \n",
       "243297       Dy1F3  -6.371208    10.0422  -0.000373    5.745 -4.128139   \n",
       "269847    F10K1Tb3  -6.379992    13.4196  -0.000034    7.075 -4.127905   \n",
       "474271     Ac1F1O1  -7.476084    17.4617   0.000013    4.399 -4.114009   \n",
       "270089   F11Pr1Zr2  -6.812129    14.6027  -0.000051    6.292 -4.105321   \n",
       "5201       F1O1Sm1  -7.668317    14.0185  -0.000066    4.743 -4.103321   \n",
       "271603       F4Hf1  -7.252460    11.4997   0.000129    5.792 -4.095846   \n",
       "...            ...        ...        ...        ...      ...       ...   \n",
       "216999     Cs1K1W2  -3.903715    41.3718   2.516894    0.000  3.064220   \n",
       "199918    Cs2Tc1W1  -3.181392    24.7086   0.000301    0.000  3.076160   \n",
       "215190    Cs1Rb1W2  -3.855647    43.0051   2.528709    0.000  3.078882   \n",
       "199975   Cs2Mo1Re1  -3.148282    24.5701   0.000418    0.000  3.096757   \n",
       "85946    Ac2Dy1Fe1  -2.162748    29.2964        NaN    0.000  3.117604   \n",
       "237118   Rb2Re1Tc1  -3.049019    26.6548  -0.001050    0.000  3.128410   \n",
       "106385   Ca1Rb1Tm2   0.162440    16.6910        NaN    0.000  3.135175   \n",
       "235193    Rb2Tc1W1  -3.130216    26.8074  -0.014784    0.000  3.181560   \n",
       "201449    Cs2Mo1W1  -3.194044    25.1623   1.209715    0.000  3.185343   \n",
       "235710    Rb2Re1W1  -3.632578    26.8431   1.687154    0.000  3.194715   \n",
       "249998       Br2C3  -2.848224    15.4474        NaN    0.000  3.209060   \n",
       "54336    Co1Gd1Sm2  -2.076815    24.7457        NaN    0.000  3.216728   \n",
       "200943   Cs2Os1Re1  -3.117057    25.7302  -0.012256    0.000  3.222455   \n",
       "236381   Os1Rb2Re1  -3.147660    26.7419   0.001216    0.000  3.246075   \n",
       "138656     K2Re1W1  -3.646523    24.4204   0.003922    0.000  3.247583   \n",
       "610000   Cr1Cs1Re1  -4.316183    47.3333   3.327715    0.000  3.279115   \n",
       "237000    Mo1Rb2W1  -3.144344    27.0758  -0.012483    0.000  3.289265   \n",
       "610011    Cr1Cs1W1  -4.441404    47.5797   3.647336    0.000  3.333025   \n",
       "167448   Ce2Nd1Ti1  -2.146617    30.1331        NaN    0.000  3.357212   \n",
       "200368    Cs2Re1W1  -3.374104    24.9657   0.079752    0.000  3.398966   \n",
       "217736   Cs1Rb1Re2  -3.253911    25.0687   0.002036    0.000  3.411924   \n",
       "167704   Ce2Pr1Ti1  -2.073684    30.3357        NaN    0.000  3.433118   \n",
       "67870    Ce1Pr2Ti1  -2.036816    30.2824        NaN    0.000  3.469395   \n",
       "61597     Co1U1Yb2  -1.850680    21.5735   1.741323    0.000  3.501186   \n",
       "86826    Ac2Ba1Ni1  -0.393441    32.7462        NaN    0.000  3.532098   \n",
       "52206    Lu1Pb1Tl2   0.672970    14.3366        NaN    0.000  3.909717   \n",
       "168819   Ac1Ce2Ni1  -0.891279    28.9844        NaN    0.000  3.915462   \n",
       "566062    Cs1Cu1U1  -1.305208    26.2373   0.102824    0.000  3.982437   \n",
       "90436    Hf1Ni1Pa2  -4.617260    20.9515   0.860438    0.000  4.011125   \n",
       "543984    Cs1Mo1W1  -4.159074    49.5049   3.648546    0.000  4.061899   \n",
       "\n",
       "        stability      comp_obj pretty_comp  nelems       ...        \\\n",
       "251840  -0.411923   (Cs, F, Lu)    CsLu3F10       3       ...         \n",
       "240464  -3.306395       (F, Tb)        TbF3       2       ...         \n",
       "270658  -0.027914    (Er, F, K)     KEr3F10       3       ...         \n",
       "249661  -3.171397       (F, Sc)        ScF3       2       ...         \n",
       "527724  -0.391680   (F, Lu, Rb)    RbLu3F10       3       ...         \n",
       "483610  -0.022216   (F, Rb, Th)     RbTh2F9       3       ...         \n",
       "250859  -1.191793       (O, Th)        ThO2       2       ...         \n",
       "270266  -0.177026     (F, K, Y)      KY3F10       3       ...         \n",
       "265231  -0.005018   (F, Na, Th)     NaTh2F9       3       ...         \n",
       "1028    -0.945717       (Ca, F)        CaF2       2       ...         \n",
       "447851  -0.202798    (F, O, Tm)        TmOF       3       ...         \n",
       "1294    -1.335164       (F, Sr)        SrF2       2       ...         \n",
       "447854   0.000703    (F, Lu, O)        LuOF       3       ...         \n",
       "11205   -3.074447        (F, Y)         YF3       2       ...         \n",
       "330975  -0.058812    (F, Ho, K)      KHo2F7       3       ...         \n",
       "17645   -2.992623       (F, Pm)        PmF3       2       ...         \n",
       "8997     0.115750   (Cs, F, Th)   Cs2Th6F25       3       ...         \n",
       "127777  -0.104943    (F, La, O)        LaOF       3       ...         \n",
       "242323   0.007857   (F, Sm, Zr)      SmZrF7       3       ...         \n",
       "243308  -3.003319       (F, Gd)        GdF3       2       ...         \n",
       "247441  -0.846387       (Ba, F)        BaF2       2       ...         \n",
       "242301   0.011648   (Ce, F, Zr)      CeZrF7       3       ...         \n",
       "271673  -0.003872   (F, Th, Zr)    ThZr2F12       3       ...         \n",
       "446841  -0.146946     (F, O, Y)         YOF       3       ...         \n",
       "243297  -2.287610       (Dy, F)        DyF3       2       ...         \n",
       "269847  -0.042693    (F, K, Tb)     KTb3F10       3       ...         \n",
       "474271  -0.177884    (Ac, F, O)        AcOF       3       ...         \n",
       "270089  -0.011412   (F, Pr, Zr)    PrZr2F11       3       ...         \n",
       "5201    -0.081874    (F, O, Sm)        SmOF       3       ...         \n",
       "271603  -1.615806       (F, Hf)        HfF4       2       ...         \n",
       "...           ...           ...         ...     ...       ...         \n",
       "216999   3.065556    (Cs, K, W)       CsKW2       3       ...         \n",
       "199918   3.076160   (Cs, Tc, W)      Cs2TcW       3       ...         \n",
       "215190   3.079786   (Cs, Rb, W)      CsRbW2       3       ...         \n",
       "199975   3.102003  (Cs, Mo, Re)     Cs2ReMo       3       ...         \n",
       "85946    3.146974  (Ac, Dy, Fe)     Ac2DyFe       3       ...         \n",
       "237118   3.128410  (Rb, Re, Tc)     Rb2ReTc       3       ...         \n",
       "106385   3.135175  (Ca, Rb, Tm)     RbCaTm2       3       ...         \n",
       "235193   3.181560   (Rb, Tc, W)      Rb2TcW       3       ...         \n",
       "201449   3.190325   (Cs, Mo, W)      Cs2MoW       3       ...         \n",
       "235710   3.194715   (Rb, Re, W)      Rb2ReW       3       ...         \n",
       "249998   3.209060       (Br, C)       C3Br2       2       ...         \n",
       "54336    3.333158  (Co, Gd, Sm)     Sm2GdCo       3       ...         \n",
       "200943   3.255881  (Cs, Os, Re)     Cs2ReOs       3       ...         \n",
       "236381   3.279501  (Os, Rb, Re)     Rb2ReOs       3       ...         \n",
       "138656   3.247583    (K, Re, W)       K2ReW       3       ...         \n",
       "610000        NaN  (Cr, Cs, Re)      CsCrRe       3       ...         \n",
       "237000   3.294247   (Mo, Rb, W)      Rb2MoW       3       ...         \n",
       "610011        NaN   (Cr, Cs, W)       CsCrW       3       ...         \n",
       "167448   3.357212  (Ce, Nd, Ti)     Ce2NdTi       3       ...         \n",
       "200368   3.398966   (Cs, Re, W)      Cs2ReW       3       ...         \n",
       "217736   3.412828  (Cs, Rb, Re)     CsRbRe2       3       ...         \n",
       "167704   3.433118  (Ce, Pr, Ti)     Ce2PrTi       3       ...         \n",
       "67870    3.469395  (Ce, Pr, Ti)     CePr2Ti       3       ...         \n",
       "61597    3.637321   (Co, U, Yb)      Yb2UCo       3       ...         \n",
       "86826    3.600097  (Ac, Ba, Ni)     BaAc2Ni       3       ...         \n",
       "52206    4.095164  (Lu, Pb, Tl)     LuTl2Pb       3       ...         \n",
       "168819   4.055282  (Ac, Ce, Ni)     AcCe2Ni       3       ...         \n",
       "566062   3.982437   (Cs, Cu, U)       CsUCu       3       ...         \n",
       "90436    4.270641  (Hf, Ni, Pa)     HfPa2Ni       3       ...         \n",
       "543984   4.068541   (Cs, Mo, W)       CsMoW       3       ...         \n",
       "\n",
       "       mean SpaceGroupNumber avg_dev SpaceGroupNumber  mode SpaceGroupNumber  \\\n",
       "251840             68.642857                76.632653                   15.0   \n",
       "240464             59.750000                67.125000                   15.0   \n",
       "270658             68.642857                76.632653                   15.0   \n",
       "249661             59.750000                67.125000                   15.0   \n",
       "527724             68.642857                76.632653                   15.0   \n",
       "483610             67.833333                79.250000                   15.0   \n",
       "250859             83.000000                94.666667                   12.0   \n",
       "270266             68.642857                76.632653                   15.0   \n",
       "265231             67.833333                79.250000                   15.0   \n",
       "1028               85.000000                93.333333                   15.0   \n",
       "447851             73.666667                80.222222                   12.0   \n",
       "1294               85.000000                93.333333                   15.0   \n",
       "447854             73.666667                80.222222                   12.0   \n",
       "11205              59.750000                67.125000                   15.0   \n",
       "330975             72.200000                80.080000                   15.0   \n",
       "17645              59.750000                67.125000                   15.0   \n",
       "8997               66.151515                77.502296                   15.0   \n",
       "127777             73.666667                80.222222                   12.0   \n",
       "242323             51.666667                57.037037                   15.0   \n",
       "243308             59.750000                67.125000                   15.0   \n",
       "247441             86.333333                95.111111                   15.0   \n",
       "242301             54.777778                61.876543                   15.0   \n",
       "271673             52.866667                60.586667                   15.0   \n",
       "446841             73.666667                80.222222                   12.0   \n",
       "243297             59.750000                67.125000                   15.0   \n",
       "269847             68.642857                76.632653                   15.0   \n",
       "474271             84.000000                94.000000                   12.0   \n",
       "270089             53.357143                60.275510                   15.0   \n",
       "5201               64.333333                67.777778                   12.0   \n",
       "271603             50.800000                57.280000                   15.0   \n",
       "...                      ...                      ...                    ...   \n",
       "216999            229.000000                 0.000000                  229.0   \n",
       "199918            220.250000                13.125000                  229.0   \n",
       "215190            229.000000                 0.000000                  229.0   \n",
       "199975            220.250000                13.125000                  229.0   \n",
       "85946             218.250000                12.125000                  225.0   \n",
       "237118            211.500000                17.500000                  229.0   \n",
       "106385            210.500000                16.500000                  194.0   \n",
       "235193            220.250000                13.125000                  229.0   \n",
       "201449            229.000000                 0.000000                  229.0   \n",
       "235710            220.250000                13.125000                  229.0   \n",
       "249998            142.000000                62.400000                  194.0   \n",
       "54336             180.000000                14.000000                  166.0   \n",
       "200943            211.500000                17.500000                  229.0   \n",
       "236381            211.500000                17.500000                  229.0   \n",
       "138656            220.250000                13.125000                  229.0   \n",
       "610000            217.333333                15.555556                  194.0   \n",
       "237000            229.000000                 0.000000                  229.0   \n",
       "610011            229.000000                 0.000000                  229.0   \n",
       "167448            194.000000                 0.000000                  194.0   \n",
       "200368            220.250000                13.125000                  229.0   \n",
       "217736            211.500000                17.500000                  194.0   \n",
       "167704            194.000000                 0.000000                  194.0   \n",
       "67870             194.000000                 0.000000                  194.0   \n",
       "61597             176.750000                56.875000                  225.0   \n",
       "86826             226.000000                 1.500000                  225.0   \n",
       "52206             201.750000                11.625000                  194.0   \n",
       "168819            209.500000                15.500000                  194.0   \n",
       "566062            172.333333                72.888889                   63.0   \n",
       "90436             174.250000                35.250000                  139.0   \n",
       "543984            229.000000                 0.000000                  229.0   \n",
       "\n",
       "        avg s valence electrons  avg p valence electrons  \\\n",
       "251840                 1.928571                 3.571429   \n",
       "240464                 2.000000                 3.750000   \n",
       "270658                 1.928571                 3.571429   \n",
       "249661                 2.000000                 3.750000   \n",
       "527724                 1.928571                 3.571429   \n",
       "483610                 1.916667                 3.750000   \n",
       "250859                 2.000000                 2.666667   \n",
       "270266                 1.928571                 3.571429   \n",
       "265231                 1.916667                 3.750000   \n",
       "1028                   2.000000                 3.333333   \n",
       "447851                 2.000000                 3.000000   \n",
       "1294                   2.000000                 3.333333   \n",
       "447854                 2.000000                 3.000000   \n",
       "11205                  2.000000                 3.750000   \n",
       "330975                 1.900000                 3.500000   \n",
       "17645                  2.000000                 3.750000   \n",
       "8997                   1.939394                 3.787879   \n",
       "127777                 2.000000                 3.000000   \n",
       "242323                 2.000000                 3.888889   \n",
       "243308                 2.000000                 3.750000   \n",
       "247441                 2.000000                 3.333333   \n",
       "242301                 2.000000                 3.888889   \n",
       "271673                 2.000000                 4.000000   \n",
       "446841                 2.000000                 3.000000   \n",
       "243297                 2.000000                 3.750000   \n",
       "269847                 1.928571                 3.571429   \n",
       "474271                 2.000000                 3.000000   \n",
       "270089                 2.000000                 3.928571   \n",
       "5201                   2.000000                 3.000000   \n",
       "271603                 2.000000                 4.000000   \n",
       "...                         ...                      ...   \n",
       "216999                 1.500000                 0.000000   \n",
       "199918                 1.500000                 0.000000   \n",
       "215190                 1.500000                 0.000000   \n",
       "199975                 1.250000                 0.000000   \n",
       "85946                  2.000000                 0.000000   \n",
       "237118                 1.500000                 0.000000   \n",
       "106385                 1.750000                 0.000000   \n",
       "235193                 1.500000                 0.000000   \n",
       "201449                 1.250000                 0.000000   \n",
       "235710                 1.500000                 0.000000   \n",
       "249998                 2.000000                 3.200000   \n",
       "54336                  2.000000                 0.000000   \n",
       "200943                 1.500000                 0.000000   \n",
       "236381                 1.500000                 0.000000   \n",
       "138656                 1.500000                 0.000000   \n",
       "610000                 1.333333                 0.000000   \n",
       "237000                 1.250000                 0.000000   \n",
       "610011                 1.333333                 0.000000   \n",
       "167448                 2.000000                 0.000000   \n",
       "200368                 1.500000                 0.000000   \n",
       "217736                 1.500000                 0.000000   \n",
       "167704                 2.000000                 0.000000   \n",
       "67870                  2.000000                 0.000000   \n",
       "61597                  2.000000                 0.000000   \n",
       "86826                  2.000000                 0.000000   \n",
       "52206                  2.000000                 1.000000   \n",
       "168819                 2.000000                 0.000000   \n",
       "566062                 1.333333                 0.000000   \n",
       "90436                  2.000000                 0.000000   \n",
       "543984                 1.333333                 0.000000   \n",
       "\n",
       "        avg d valence electrons  avg f valence electrons  compound possible  \\\n",
       "251840                 0.214286                 3.000000               True   \n",
       "240464                 0.000000                 2.250000               True   \n",
       "270658                 0.000000                 2.571429               True   \n",
       "249661                 0.250000                 0.000000               True   \n",
       "527724                 0.214286                 3.000000               True   \n",
       "483610                 0.333333                 0.000000               True   \n",
       "250859                 0.666667                 0.000000               True   \n",
       "270266                 0.214286                 0.000000               True   \n",
       "265231                 0.333333                 0.000000               True   \n",
       "1028                   0.000000                 0.000000               True   \n",
       "447851                 0.000000                 4.333333               True   \n",
       "1294                   0.000000                 0.000000               True   \n",
       "447854                 0.333333                 4.666667               True   \n",
       "11205                  0.250000                 0.000000               True   \n",
       "330975                 0.000000                 2.200000               True   \n",
       "17645                  0.000000                 1.250000               True   \n",
       "8997                   0.363636                 0.000000              False   \n",
       "127777                 0.333333                 0.000000               True   \n",
       "242323                 0.222222                 0.666667               True   \n",
       "243308                 0.250000                 1.750000               True   \n",
       "247441                 0.000000                 0.000000               True   \n",
       "242301                 0.333333                 0.111111               True   \n",
       "271673                 0.400000                 0.000000               True   \n",
       "446841                 0.333333                 0.000000               True   \n",
       "243297                 0.000000                 2.500000               True   \n",
       "269847                 0.000000                 1.928571               True   \n",
       "474271                 0.333333                 0.000000               True   \n",
       "270089                 0.285714                 0.214286               True   \n",
       "5201                   0.000000                 2.000000               True   \n",
       "271603                 0.400000                 2.800000               True   \n",
       "...                         ...                      ...                ...   \n",
       "216999                 2.000000                 7.000000              False   \n",
       "199918                 2.250000                 3.500000              False   \n",
       "215190                 2.000000                 7.000000              False   \n",
       "199975                 2.500000                 3.500000              False   \n",
       "85946                  2.000000                 2.500000              False   \n",
       "237118                 2.500000                 3.500000              False   \n",
       "106385                 0.000000                 6.500000              False   \n",
       "235193                 2.250000                 3.500000              False   \n",
       "201449                 2.250000                 3.500000              False   \n",
       "235710                 2.250000                 7.000000              False   \n",
       "249998                 4.000000                 0.000000              False   \n",
       "54336                  2.000000                 4.750000              False   \n",
       "200943                 2.750000                 7.000000              False   \n",
       "236381                 2.750000                 7.000000              False   \n",
       "138656                 2.250000                 7.000000              False   \n",
       "610000                 3.333333                 4.666667              False   \n",
       "237000                 2.250000                 3.500000              False   \n",
       "610011                 3.000000                 4.666667              False   \n",
       "167448                 1.000000                 1.500000              False   \n",
       "200368                 2.250000                 7.000000              False   \n",
       "217736                 2.500000                 7.000000              False   \n",
       "167704                 1.000000                 1.250000              False   \n",
       "67870                  0.750000                 1.750000              False   \n",
       "61597                  2.000000                 7.750000              False   \n",
       "86826                  2.500000                 0.000000              False   \n",
       "52206                  7.750000                14.000000              False   \n",
       "168819                 2.750000                 0.500000              False   \n",
       "566062                 3.666667                 1.000000              False   \n",
       "90436                  3.000000                 4.500000              False   \n",
       "543984                 3.000000                 4.666667              False   \n",
       "\n",
       "        max ionic char  avg ionic char  \n",
       "251840        0.921450        0.176525  \n",
       "240464        0.874268        0.163925  \n",
       "270658        0.917619        0.177111  \n",
       "249661        0.820234        0.153794  \n",
       "527724        0.917619        0.176228  \n",
       "483610        0.917619        0.162375  \n",
       "250859        0.681744        0.151499  \n",
       "270266        0.917619        0.177686  \n",
       "265231        0.902278        0.161106  \n",
       "1028          0.891402        0.198089  \n",
       "447851        0.844829        0.179294  \n",
       "1294          0.899261        0.199836  \n",
       "447854        0.840550        0.178080  \n",
       "11205         0.851088        0.159579  \n",
       "330975        0.917619        0.183920  \n",
       "17645         0.868747        0.162890  \n",
       "8997          0.921450        0.157873  \n",
       "127777        0.874268        0.187799  \n",
       "242323        0.861103        0.145982  \n",
       "243308        0.855156        0.160342  \n",
       "247441        0.908097        0.201799  \n",
       "242301        0.870607        0.146859  \n",
       "271673        0.833972        0.132715  \n",
       "446841        0.851088        0.181079  \n",
       "243297        0.851088        0.159579  \n",
       "269847        0.917619        0.180931  \n",
       "474271        0.874268        0.187799  \n",
       "270089        0.868747        0.141707  \n",
       "5201          0.861103        0.183961  \n",
       "271603        0.833972        0.133436  \n",
       "...                ...             ...  \n",
       "216999        0.460021        0.113426  \n",
       "199918        0.460021        0.093861  \n",
       "215190        0.460021        0.113426  \n",
       "199975        0.374513        0.080999  \n",
       "85946         0.124732        0.021593  \n",
       "237118        0.252933        0.063233  \n",
       "106385        0.045173        0.008089  \n",
       "235193        0.447278        0.090747  \n",
       "201449        0.460021        0.104939  \n",
       "235710        0.447278        0.090747  \n",
       "249998        0.041154        0.009877  \n",
       "54336         0.118407        0.021652  \n",
       "200943        0.391662        0.083486  \n",
       "236381        0.378799        0.080357  \n",
       "138656        0.447278        0.090747  \n",
       "610000        0.265103        0.050200  \n",
       "237000        0.447278        0.101740  \n",
       "610011        0.460021        0.083079  \n",
       "167448        0.043142        0.007856  \n",
       "200368        0.460021        0.093861  \n",
       "217736        0.265103        0.064769  \n",
       "167704        0.043142        0.007968  \n",
       "67870         0.043142        0.007844  \n",
       "61597         0.141098        0.023850  \n",
       "86826         0.229026        0.034595  \n",
       "52206         0.244896        0.033877  \n",
       "168819        0.151279        0.027525  \n",
       "566062        0.265103        0.045979  \n",
       "90436         0.088829        0.011940  \n",
       "543984        0.460021        0.093832  \n",
       "\n",
       "[341600 rows x 243 columns]"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "%%time\n",
    "feature_calculators.featurize_dataframe(oqmd_data, col_id='comp_obj');"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341600, 145)"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data[feature_labels].shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(341600, 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": 27,
   "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>341598.000000</td>\n",
       "      <td>341598.000000</td>\n",
       "      <td>231455.000000</td>\n",
       "      <td>341450.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>322425.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>...</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "      <td>341600.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>mean</th>\n",
       "      <td>-5.499689</td>\n",
       "      <td>22.038643</td>\n",
       "      <td>0.418654</td>\n",
       "      <td>0.140866</td>\n",
       "      <td>0.004932</td>\n",
       "      <td>0.485025</td>\n",
       "      <td>3.140026</td>\n",
       "      <td>0.003202</td>\n",
       "      <td>0.015583</td>\n",
       "      <td>0.013491</td>\n",
       "      <td>...</td>\n",
       "      <td>80.237114</td>\n",
       "      <td>184.003058</td>\n",
       "      <td>31.597190</td>\n",
       "      <td>164.049081</td>\n",
       "      <td>1.781546</td>\n",
       "      <td>0.625483</td>\n",
       "      <td>3.993334</td>\n",
       "      <td>3.594312</td>\n",
       "      <td>0.215172</td>\n",
       "      <td>0.039228</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>std</th>\n",
       "      <td>1.940360</td>\n",
       "      <td>7.951881</td>\n",
       "      <td>0.604427</td>\n",
       "      <td>0.676178</td>\n",
       "      <td>0.857872</td>\n",
       "      <td>1.110661</td>\n",
       "      <td>0.477863</td>\n",
       "      <td>0.038269</td>\n",
       "      <td>0.071415</td>\n",
       "      <td>0.067315</td>\n",
       "      <td>...</td>\n",
       "      <td>70.570815</td>\n",
       "      <td>40.193282</td>\n",
       "      <td>28.964286</td>\n",
       "      <td>72.217995</td>\n",
       "      <td>0.259570</td>\n",
       "      <td>0.837636</td>\n",
       "      <td>2.547032</td>\n",
       "      <td>3.351187</td>\n",
       "      <td>0.200724</td>\n",
       "      <td>0.039583</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>min</th>\n",
       "      <td>-13.575205</td>\n",
       "      <td>4.149110</td>\n",
       "      <td>-4.248135</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-4.284843</td>\n",
       "      <td>-3.306395</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>4.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.235294</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>-6.824986</td>\n",
       "      <td>16.300400</td>\n",
       "      <td>0.000264</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-0.262579</td>\n",
       "      <td>0.182297</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>31.000000</td>\n",
       "      <td>169.750000</td>\n",
       "      <td>12.625000</td>\n",
       "      <td>141.000000</td>\n",
       "      <td>1.666667</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.072836</td>\n",
       "      <td>0.012100</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50%</th>\n",
       "      <td>-5.421248</td>\n",
       "      <td>20.651600</td>\n",
       "      <td>0.161911</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.114121</td>\n",
       "      <td>0.395750</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>53.000000</td>\n",
       "      <td>197.750000</td>\n",
       "      <td>17.500000</td>\n",
       "      <td>194.000000</td>\n",
       "      <td>1.777778</td>\n",
       "      <td>0.250000</td>\n",
       "      <td>3.750000</td>\n",
       "      <td>3.500000</td>\n",
       "      <td>0.158210</td>\n",
       "      <td>0.027507</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75%</th>\n",
       "      <td>-4.091805</td>\n",
       "      <td>26.204900</td>\n",
       "      <td>0.711843</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.473441</td>\n",
       "      <td>0.670759</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>132.000000</td>\n",
       "      <td>211.250000</td>\n",
       "      <td>49.500000</td>\n",
       "      <td>225.000000</td>\n",
       "      <td>2.000000</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>6.000000</td>\n",
       "      <td>6.000000</td>\n",
       "      <td>0.277400</td>\n",
       "      <td>0.050073</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>max</th>\n",
       "      <td>0.672970</td>\n",
       "      <td>203.685000</td>\n",
       "      <td>5.035564</td>\n",
       "      <td>10.340000</td>\n",
       "      <td>4.061899</td>\n",
       "      <td>198.836034</td>\n",
       "      <td>7.000000</td>\n",
       "      <td>0.888889</td>\n",
       "      <td>0.833333</td>\n",
       "      <td>0.928571</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  \\\n",
       "count  341598.000000  341598.000000  231455.000000  341450.000000   \n",
       "mean       -5.499689      22.038643       0.418654       0.140866   \n",
       "std         1.940360       7.951881       0.604427       0.676178   \n",
       "min       -13.575205       4.149110      -4.248135       0.000000   \n",
       "25%        -6.824986      16.300400       0.000264       0.000000   \n",
       "50%        -5.421248      20.651600       0.161911       0.000000   \n",
       "75%        -4.091805      26.204900       0.711843       0.000000   \n",
       "max         0.672970     203.685000       5.035564      10.340000   \n",
       "\n",
       "             delta_e      stability         nelems              H  \\\n",
       "count  341600.000000  322425.000000  341600.000000  341600.000000   \n",
       "mean        0.004932       0.485025       3.140026       0.003202   \n",
       "std         0.857872       1.110661       0.477863       0.038269   \n",
       "min        -4.284843      -3.306395       2.000000       0.000000   \n",
       "25%        -0.262579       0.182297       3.000000       0.000000   \n",
       "50%         0.114121       0.395750       3.000000       0.000000   \n",
       "75%         0.473441       0.670759       3.000000       0.000000   \n",
       "max         4.061899     198.836034       7.000000       0.888889   \n",
       "\n",
       "                  Li             Be       ...        range SpaceGroupNumber  \\\n",
       "count  341600.000000  341600.000000       ...                 341600.000000   \n",
       "mean        0.015583       0.013491       ...                     80.237114   \n",
       "std         0.071415       0.067315       ...                     70.570815   \n",
       "min         0.000000       0.000000       ...                      0.000000   \n",
       "25%         0.000000       0.000000       ...                     31.000000   \n",
       "50%         0.000000       0.000000       ...                     53.000000   \n",
       "75%         0.000000       0.000000       ...                    132.000000   \n",
       "max         0.833333       0.928571       ...                    227.000000   \n",
       "\n",
       "       mean SpaceGroupNumber  avg_dev SpaceGroupNumber  mode SpaceGroupNumber  \\\n",
       "count          341600.000000             341600.000000          341600.000000   \n",
       "mean              184.003058                 31.597190             164.049081   \n",
       "std                40.193282                 28.964286              72.217995   \n",
       "min                 4.250000                  0.000000               2.000000   \n",
       "25%               169.750000                 12.625000             141.000000   \n",
       "50%               197.750000                 17.500000             194.000000   \n",
       "75%               211.250000                 49.500000             225.000000   \n",
       "max               229.000000                113.500000             229.000000   \n",
       "\n",
       "       avg s valence electrons  avg p valence electrons  \\\n",
       "count            341600.000000            341600.000000   \n",
       "mean                  1.781546                 0.625483   \n",
       "std                   0.259570                 0.837636   \n",
       "min                   0.235294                 0.000000   \n",
       "25%                   1.666667                 0.000000   \n",
       "50%                   1.777778                 0.250000   \n",
       "75%                   2.000000                 1.000000   \n",
       "max                   2.000000                 5.333333   \n",
       "\n",
       "       avg d valence electrons  avg f valence electrons  max ionic char  \\\n",
       "count            341600.000000            341600.000000   341600.000000   \n",
       "mean                  3.993334                 3.594312        0.215172   \n",
       "std                   2.547032                 3.351187        0.200724   \n",
       "min                   0.000000                 0.000000        0.000000   \n",
       "25%                   2.000000                 0.000000        0.072836   \n",
       "50%                   3.750000                 3.500000        0.158210   \n",
       "75%                   6.000000                 6.000000        0.277400   \n",
       "max                  10.000000                14.000000        0.921450   \n",
       "\n",
       "       avg ionic char  \n",
       "count   341600.000000  \n",
       "mean         0.039228  \n",
       "std          0.039583  \n",
       "min          0.000000  \n",
       "25%          0.012100  \n",
       "50%          0.027507  \n",
       "75%          0.050073  \n",
       "max          0.230363  \n",
       "\n",
       "[8 rows x 237 columns]"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data.describe()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341600, 243)"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data['delta_e'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341598, 243)"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data['volume_pa'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341450, 243)"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "oqmd_data = oqmd_data[~oqmd_data['bandgap'].isnull()]\n",
    "oqmd_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'nelems', 'comp_fractions', 'bandgap', 'volume_pa', 'comp_obj', 'composition', 'magmom_pa', 'energy_pa', 'stability', 'delta_e', 'comp_dict', 'pretty_comp'}\n"
     ]
    }
   ],
   "source": [
    "properties = set(oqmd_data.columns.tolist()) - (set(feature_labels) | set(elements_present))\n",
    "print (properties)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(341450, 238)"
      ]
     },
     "execution_count": 32,
     "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": 33,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'bandgap', 'volume_pa', 'magmom_pa', 'energy_pa', 'stability', 'delta_e'}\n"
     ]
    }
   ],
   "source": [
    "properties = set(oqmd_data.columns.tolist()) - (set(feature_labels) | set(elements_present) |{'pretty_comp'})\n",
    "print (properties)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "oqmd_data = oqmd_data[['pretty_comp']+elements_tl+list(feature_labels)+list(properties)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "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', 'bandgap', 'volume_pa', 'magmom_pa', 'energy_pa',\n",
      "       'stability', 'delta_e'],\n",
      "      dtype='object', length=238)\n",
      "(341450, 238)\n"
     ]
    }
   ],
   "source": [
    "print (oqmd_data.columns)\n",
    "print (oqmd_data.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "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": 37,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "((307305, 238), (34145, 238))"
      ]
     },
     "execution_count": 37,
     "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": [
      "(307305, 93) (34145, 93) (307305, 152) (34145, 152)\n"
     ]
    }
   ],
   "source": [
    "train_data_fract = train_data[['pretty_comp']+elements_tl+list(properties)]\n",
    "test_data_fract = test_data[['pretty_comp']+elements_tl+list(properties)]\n",
    "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_fract.shape, test_data_fract.shape, train_data_phys.shape, test_data_phys.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "train_data.to_csv('../training-data/train_set.csv', index=False)\n",
    "train_data_fract.to_csv('../training-data/train_fract_set.csv', index=False)\n",
    "train_data_phys.to_csv('../training-data/train_phys_set.csv', index=False)\n",
    "test_data.to_csv('../training-data//test_set.csv', index=False)\n",
    "test_data_fract.to_csv('../training-data/test_fract_set.csv', index=False)\n",
    "test_data_phys.to_csv('../training-data/test_phys_set.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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