{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "df = pd.read_csv(\"MnXn_cal.csv\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "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>formula</th>\n",
       "      <th>plasmafrequency_x</th>\n",
       "      <th>plasmafrequency_y</th>\n",
       "      <th>cbm_gw</th>\n",
       "      <th>cbm</th>\n",
       "      <th>cbm_hse</th>\n",
       "      <th>gap_dir_gw</th>\n",
       "      <th>gap_dir_nosoc</th>\n",
       "      <th>gap_dir</th>\n",
       "      <th>E_B</th>\n",
       "      <th>...</th>\n",
       "      <th>vbm</th>\n",
       "      <th>evac</th>\n",
       "      <th>energy</th>\n",
       "      <th>cell_area</th>\n",
       "      <th>thermodynamic_stability_level</th>\n",
       "      <th>gap</th>\n",
       "      <th>vbm_hse</th>\n",
       "      <th>gap_dir_hse</th>\n",
       "      <th>vbm_hse - evac</th>\n",
       "      <th>cbm_hse - evac</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>ScO</td>\n",
       "      <td>6.780477</td>\n",
       "      <td>6.560595</td>\n",
       "      <td>-0.607309</td>\n",
       "      <td>-0.798420</td>\n",
       "      <td>-1.529338</td>\n",
       "      <td>6.758353</td>\n",
       "      <td>3.116082</td>\n",
       "      <td>2.813795</td>\n",
       "      <td>2.323483</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.366845</td>\n",
       "      <td>1.841164</td>\n",
       "      <td>-2.242213</td>\n",
       "      <td>18.623081</td>\n",
       "      <td>2</td>\n",
       "      <td>2.863731</td>\n",
       "      <td>-4.445214</td>\n",
       "      <td>5.856992</td>\n",
       "      <td>-6.286378</td>\n",
       "      <td>-3.370503</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ScS</td>\n",
       "      <td>6.969697</td>\n",
       "      <td>6.842947</td>\n",
       "      <td>-0.639003</td>\n",
       "      <td>-0.903421</td>\n",
       "      <td>-1.547324</td>\n",
       "      <td>5.600028</td>\n",
       "      <td>1.989232</td>\n",
       "      <td>1.705328</td>\n",
       "      <td>1.681240</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.690957</td>\n",
       "      <td>2.216470</td>\n",
       "      <td>8.631857</td>\n",
       "      <td>17.504208</td>\n",
       "      <td>2</td>\n",
       "      <td>2.043186</td>\n",
       "      <td>-3.247685</td>\n",
       "      <td>3.485155</td>\n",
       "      <td>-5.464156</td>\n",
       "      <td>-3.763794</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ScSe</td>\n",
       "      <td>7.200925</td>\n",
       "      <td>7.203641</td>\n",
       "      <td>-0.555348</td>\n",
       "      <td>-0.912750</td>\n",
       "      <td>-2.119493</td>\n",
       "      <td>5.115156</td>\n",
       "      <td>1.778853</td>\n",
       "      <td>1.457384</td>\n",
       "      <td>1.319545</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.430418</td>\n",
       "      <td>2.278890</td>\n",
       "      <td>11.717522</td>\n",
       "      <td>18.447787</td>\n",
       "      <td>2</td>\n",
       "      <td>1.746984</td>\n",
       "      <td>-2.835530</td>\n",
       "      <td>2.903501</td>\n",
       "      <td>-5.114420</td>\n",
       "      <td>-4.398383</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ScTe</td>\n",
       "      <td>8.569013</td>\n",
       "      <td>8.751402</td>\n",
       "      <td>-0.384228</td>\n",
       "      <td>-0.728372</td>\n",
       "      <td>-1.781099</td>\n",
       "      <td>3.905618</td>\n",
       "      <td>1.417777</td>\n",
       "      <td>1.547493</td>\n",
       "      <td>1.157607</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.722469</td>\n",
       "      <td>2.492009</td>\n",
       "      <td>18.102694</td>\n",
       "      <td>18.897278</td>\n",
       "      <td>2</td>\n",
       "      <td>1.284072</td>\n",
       "      <td>-2.188837</td>\n",
       "      <td>2.328704</td>\n",
       "      <td>-4.680847</td>\n",
       "      <td>-4.273108</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>YO</td>\n",
       "      <td>7.205886</td>\n",
       "      <td>6.531613</td>\n",
       "      <td>-0.527423</td>\n",
       "      <td>-0.659455</td>\n",
       "      <td>-1.584716</td>\n",
       "      <td>6.481096</td>\n",
       "      <td>2.971756</td>\n",
       "      <td>2.839955</td>\n",
       "      <td>2.303240</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.031680</td>\n",
       "      <td>1.944226</td>\n",
       "      <td>-5.780820</td>\n",
       "      <td>20.609101</td>\n",
       "      <td>2</td>\n",
       "      <td>2.716484</td>\n",
       "      <td>-3.951374</td>\n",
       "      <td>5.645798</td>\n",
       "      <td>-5.895600</td>\n",
       "      <td>-3.528941</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>4491</th>\n",
       "      <td>Cd2Te</td>\n",
       "      <td>6.862673</td>\n",
       "      <td>7.083484</td>\n",
       "      <td>-1.183394</td>\n",
       "      <td>-1.889910</td>\n",
       "      <td>-2.258974</td>\n",
       "      <td>3.277592</td>\n",
       "      <td>1.435393</td>\n",
       "      <td>1.368973</td>\n",
       "      <td>0.850140</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.684735</td>\n",
       "      <td>2.207500</td>\n",
       "      <td>22.859803</td>\n",
       "      <td>16.469548</td>\n",
       "      <td>1</td>\n",
       "      <td>1.135000</td>\n",
       "      <td>-3.193553</td>\n",
       "      <td>1.402140</td>\n",
       "      <td>-5.401052</td>\n",
       "      <td>-4.466473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4492</th>\n",
       "      <td>Hg2O</td>\n",
       "      <td>4.453614</td>\n",
       "      <td>4.065799</td>\n",
       "      <td>-1.663865</td>\n",
       "      <td>-2.721736</td>\n",
       "      <td>-3.231894</td>\n",
       "      <td>4.533672</td>\n",
       "      <td>1.371947</td>\n",
       "      <td>1.108368</td>\n",
       "      <td>1.080975</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.197159</td>\n",
       "      <td>3.297119</td>\n",
       "      <td>10.905367</td>\n",
       "      <td>14.514042</td>\n",
       "      <td>2</td>\n",
       "      <td>0.847971</td>\n",
       "      <td>-3.875150</td>\n",
       "      <td>1.414390</td>\n",
       "      <td>-7.172269</td>\n",
       "      <td>-6.529012</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4493</th>\n",
       "      <td>Hg2S</td>\n",
       "      <td>4.542048</td>\n",
       "      <td>4.599807</td>\n",
       "      <td>-1.657120</td>\n",
       "      <td>-2.848962</td>\n",
       "      <td>-3.534912</td>\n",
       "      <td>3.110641</td>\n",
       "      <td>1.174310</td>\n",
       "      <td>1.065036</td>\n",
       "      <td>0.912116</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.099423</td>\n",
       "      <td>2.810102</td>\n",
       "      <td>13.383667</td>\n",
       "      <td>16.873239</td>\n",
       "      <td>3</td>\n",
       "      <td>0.755105</td>\n",
       "      <td>-3.650950</td>\n",
       "      <td>1.062678</td>\n",
       "      <td>-6.461053</td>\n",
       "      <td>-6.345014</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4494</th>\n",
       "      <td>Hg2Se</td>\n",
       "      <td>4.592666</td>\n",
       "      <td>4.682071</td>\n",
       "      <td>-1.717275</td>\n",
       "      <td>-2.786778</td>\n",
       "      <td>-3.430847</td>\n",
       "      <td>2.872274</td>\n",
       "      <td>1.109177</td>\n",
       "      <td>1.127247</td>\n",
       "      <td>0.875934</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.093821</td>\n",
       "      <td>2.492929</td>\n",
       "      <td>15.528016</td>\n",
       "      <td>17.398387</td>\n",
       "      <td>3</td>\n",
       "      <td>0.759706</td>\n",
       "      <td>-3.570748</td>\n",
       "      <td>1.047168</td>\n",
       "      <td>-6.063677</td>\n",
       "      <td>-5.923776</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4495</th>\n",
       "      <td>Hg2Te</td>\n",
       "      <td>5.150509</td>\n",
       "      <td>5.750191</td>\n",
       "      <td>-1.557742</td>\n",
       "      <td>-2.546295</td>\n",
       "      <td>-2.913362</td>\n",
       "      <td>2.658821</td>\n",
       "      <td>1.089467</td>\n",
       "      <td>1.078518</td>\n",
       "      <td>0.774072</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.989304</td>\n",
       "      <td>2.408251</td>\n",
       "      <td>17.273035</td>\n",
       "      <td>18.470585</td>\n",
       "      <td>3</td>\n",
       "      <td>0.775546</td>\n",
       "      <td>-3.432996</td>\n",
       "      <td>1.042258</td>\n",
       "      <td>-5.841247</td>\n",
       "      <td>-5.321613</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>4496 rows × 24 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     formula  plasmafrequency_x  plasmafrequency_y    cbm_gw       cbm  \\\n",
       "0        ScO           6.780477           6.560595 -0.607309 -0.798420   \n",
       "1        ScS           6.969697           6.842947 -0.639003 -0.903421   \n",
       "2       ScSe           7.200925           7.203641 -0.555348 -0.912750   \n",
       "3       ScTe           8.569013           8.751402 -0.384228 -0.728372   \n",
       "4         YO           7.205886           6.531613 -0.527423 -0.659455   \n",
       "...      ...                ...                ...       ...       ...   \n",
       "4491   Cd2Te           6.862673           7.083484 -1.183394 -1.889910   \n",
       "4492    Hg2O           4.453614           4.065799 -1.663865 -2.721736   \n",
       "4493    Hg2S           4.542048           4.599807 -1.657120 -2.848962   \n",
       "4494   Hg2Se           4.592666           4.682071 -1.717275 -2.786778   \n",
       "4495   Hg2Te           5.150509           5.750191 -1.557742 -2.546295   \n",
       "\n",
       "       cbm_hse  gap_dir_gw  gap_dir_nosoc   gap_dir       E_B  ...       vbm  \\\n",
       "0    -1.529338    6.758353       3.116082  2.813795  2.323483  ... -3.366845   \n",
       "1    -1.547324    5.600028       1.989232  1.705328  1.681240  ... -2.690957   \n",
       "2    -2.119493    5.115156       1.778853  1.457384  1.319545  ... -2.430418   \n",
       "3    -1.781099    3.905618       1.417777  1.547493  1.157607  ... -1.722469   \n",
       "4    -1.584716    6.481096       2.971756  2.839955  2.303240  ... -3.031680   \n",
       "...        ...         ...            ...       ...       ...  ...       ...   \n",
       "4491 -2.258974    3.277592       1.435393  1.368973  0.850140  ... -2.684735   \n",
       "4492 -3.231894    4.533672       1.371947  1.108368  1.080975  ... -3.197159   \n",
       "4493 -3.534912    3.110641       1.174310  1.065036  0.912116  ... -3.099423   \n",
       "4494 -3.430847    2.872274       1.109177  1.127247  0.875934  ... -3.093821   \n",
       "4495 -2.913362    2.658821       1.089467  1.078518  0.774072  ... -2.989304   \n",
       "\n",
       "          evac     energy  cell_area  thermodynamic_stability_level       gap  \\\n",
       "0     1.841164  -2.242213  18.623081                              2  2.863731   \n",
       "1     2.216470   8.631857  17.504208                              2  2.043186   \n",
       "2     2.278890  11.717522  18.447787                              2  1.746984   \n",
       "3     2.492009  18.102694  18.897278                              2  1.284072   \n",
       "4     1.944226  -5.780820  20.609101                              2  2.716484   \n",
       "...        ...        ...        ...                            ...       ...   \n",
       "4491  2.207500  22.859803  16.469548                              1  1.135000   \n",
       "4492  3.297119  10.905367  14.514042                              2  0.847971   \n",
       "4493  2.810102  13.383667  16.873239                              3  0.755105   \n",
       "4494  2.492929  15.528016  17.398387                              3  0.759706   \n",
       "4495  2.408251  17.273035  18.470585                              3  0.775546   \n",
       "\n",
       "       vbm_hse  gap_dir_hse  vbm_hse - evac  cbm_hse - evac  \n",
       "0    -4.445214     5.856992       -6.286378       -3.370503  \n",
       "1    -3.247685     3.485155       -5.464156       -3.763794  \n",
       "2    -2.835530     2.903501       -5.114420       -4.398383  \n",
       "3    -2.188837     2.328704       -4.680847       -4.273108  \n",
       "4    -3.951374     5.645798       -5.895600       -3.528941  \n",
       "...        ...          ...             ...             ...  \n",
       "4491 -3.193553     1.402140       -5.401052       -4.466473  \n",
       "4492 -3.875150     1.414390       -7.172269       -6.529012  \n",
       "4493 -3.650950     1.062678       -6.461053       -6.345014  \n",
       "4494 -3.570748     1.047168       -6.063677       -5.923776  \n",
       "4495 -3.432996     1.042258       -5.841247       -5.321613  \n",
       "\n",
       "[4496 rows x 24 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "# df_condition = df[(df['vbm_hse - evac']<-5.62) & (df['cbm_hse - evac']>-4.42) & (df['E_B']<1) & (df['thermodynamic_stability_level']>2) & (df['plasmafrequency_x']<3.5) & (df['2Dpfy']<3.5) & (df['2Dpfx']>1) & (df['2Dpfy']>1) ] "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "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>formula</th>\n",
       "      <th>plasmafrequency_x</th>\n",
       "      <th>plasmafrequency_y</th>\n",
       "      <th>cbm_gw</th>\n",
       "      <th>cbm</th>\n",
       "      <th>cbm_hse</th>\n",
       "      <th>gap_dir_gw</th>\n",
       "      <th>gap_dir_nosoc</th>\n",
       "      <th>gap_dir</th>\n",
       "      <th>E_B</th>\n",
       "      <th>...</th>\n",
       "      <th>vbm</th>\n",
       "      <th>evac</th>\n",
       "      <th>energy</th>\n",
       "      <th>cell_area</th>\n",
       "      <th>thermodynamic_stability_level</th>\n",
       "      <th>gap</th>\n",
       "      <th>vbm_hse</th>\n",
       "      <th>gap_dir_hse</th>\n",
       "      <th>vbm_hse - evac</th>\n",
       "      <th>cbm_hse - evac</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>196</th>\n",
       "      <td>Mn2STe</td>\n",
       "      <td>6.105145</td>\n",
       "      <td>5.292521</td>\n",
       "      <td>-0.607550</td>\n",
       "      <td>-0.612240</td>\n",
       "      <td>-0.328202</td>\n",
       "      <td>2.810010</td>\n",
       "      <td>0.956801</td>\n",
       "      <td>0.764116</td>\n",
       "      <td>0.845318</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.700465</td>\n",
       "      <td>4.071670</td>\n",
       "      <td>-16.485673</td>\n",
       "      <td>13.833730</td>\n",
       "      <td>3</td>\n",
       "      <td>0.764485</td>\n",
       "      <td>-2.120809</td>\n",
       "      <td>0.989393</td>\n",
       "      <td>-6.192478</td>\n",
       "      <td>-4.399872</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>350</th>\n",
       "      <td>Mn2Se3</td>\n",
       "      <td>5.498674</td>\n",
       "      <td>5.546472</td>\n",
       "      <td>-0.481781</td>\n",
       "      <td>-0.969460</td>\n",
       "      <td>-0.158241</td>\n",
       "      <td>3.424599</td>\n",
       "      <td>1.377282</td>\n",
       "      <td>1.255893</td>\n",
       "      <td>0.885212</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.195592</td>\n",
       "      <td>3.181115</td>\n",
       "      <td>-17.502069</td>\n",
       "      <td>18.284857</td>\n",
       "      <td>3</td>\n",
       "      <td>1.050985</td>\n",
       "      <td>-2.511567</td>\n",
       "      <td>1.753697</td>\n",
       "      <td>-5.692682</td>\n",
       "      <td>-3.339356</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>558</th>\n",
       "      <td>Mn2S1Se2</td>\n",
       "      <td>5.275903</td>\n",
       "      <td>5.251603</td>\n",
       "      <td>-0.567290</td>\n",
       "      <td>-0.885423</td>\n",
       "      <td>0.291928</td>\n",
       "      <td>3.215034</td>\n",
       "      <td>1.290770</td>\n",
       "      <td>0.969326</td>\n",
       "      <td>0.925699</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.063879</td>\n",
       "      <td>3.165964</td>\n",
       "      <td>-28.761089</td>\n",
       "      <td>17.403198</td>\n",
       "      <td>3</td>\n",
       "      <td>0.976590</td>\n",
       "      <td>-2.605711</td>\n",
       "      <td>1.537739</td>\n",
       "      <td>-5.771675</td>\n",
       "      <td>-2.874036</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>878</th>\n",
       "      <td>MnSe2</td>\n",
       "      <td>5.947334</td>\n",
       "      <td>6.326023</td>\n",
       "      <td>-0.579837</td>\n",
       "      <td>-1.415724</td>\n",
       "      <td>-1.260843</td>\n",
       "      <td>3.704333</td>\n",
       "      <td>1.624524</td>\n",
       "      <td>1.612617</td>\n",
       "      <td>0.873078</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.787393</td>\n",
       "      <td>3.063269</td>\n",
       "      <td>3.603447</td>\n",
       "      <td>12.848528</td>\n",
       "      <td>3</td>\n",
       "      <td>1.417224</td>\n",
       "      <td>-3.150383</td>\n",
       "      <td>2.169807</td>\n",
       "      <td>-6.213652</td>\n",
       "      <td>-4.324111</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>890</th>\n",
       "      <td>FeSe2</td>\n",
       "      <td>6.366117</td>\n",
       "      <td>7.081526</td>\n",
       "      <td>-0.641319</td>\n",
       "      <td>-1.465429</td>\n",
       "      <td>-1.197433</td>\n",
       "      <td>3.574103</td>\n",
       "      <td>1.270938</td>\n",
       "      <td>1.459430</td>\n",
       "      <td>0.871340</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.848914</td>\n",
       "      <td>3.095997</td>\n",
       "      <td>6.948763</td>\n",
       "      <td>12.435956</td>\n",
       "      <td>3</td>\n",
       "      <td>1.193874</td>\n",
       "      <td>-3.193650</td>\n",
       "      <td>2.090993</td>\n",
       "      <td>-6.289647</td>\n",
       "      <td>-4.293430</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>4363</th>\n",
       "      <td>Os2O1S3Se1Te2</td>\n",
       "      <td>4.613899</td>\n",
       "      <td>8.387018</td>\n",
       "      <td>-0.308541</td>\n",
       "      <td>-1.891360</td>\n",
       "      <td>-0.982570</td>\n",
       "      <td>2.506127</td>\n",
       "      <td>1.375172</td>\n",
       "      <td>1.172090</td>\n",
       "      <td>0.961487</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.252816</td>\n",
       "      <td>2.898806</td>\n",
       "      <td>-53.019853</td>\n",
       "      <td>35.344720</td>\n",
       "      <td>3</td>\n",
       "      <td>1.222880</td>\n",
       "      <td>-2.769964</td>\n",
       "      <td>1.777178</td>\n",
       "      <td>-5.668770</td>\n",
       "      <td>-3.881376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4364</th>\n",
       "      <td>Os2O1S3Se2Te1</td>\n",
       "      <td>4.421957</td>\n",
       "      <td>8.590538</td>\n",
       "      <td>-0.338778</td>\n",
       "      <td>-1.976148</td>\n",
       "      <td>-1.072872</td>\n",
       "      <td>2.591592</td>\n",
       "      <td>1.474874</td>\n",
       "      <td>1.208640</td>\n",
       "      <td>0.973182</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.395432</td>\n",
       "      <td>2.890439</td>\n",
       "      <td>-53.250819</td>\n",
       "      <td>34.492260</td>\n",
       "      <td>3</td>\n",
       "      <td>1.256998</td>\n",
       "      <td>-2.931958</td>\n",
       "      <td>1.863176</td>\n",
       "      <td>-5.822397</td>\n",
       "      <td>-3.963310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4365</th>\n",
       "      <td>Os2O1S4Se1Te1</td>\n",
       "      <td>4.302943</td>\n",
       "      <td>8.537352</td>\n",
       "      <td>-0.419439</td>\n",
       "      <td>-2.049047</td>\n",
       "      <td>-1.040065</td>\n",
       "      <td>2.625667</td>\n",
       "      <td>1.498397</td>\n",
       "      <td>1.260357</td>\n",
       "      <td>0.994298</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.531861</td>\n",
       "      <td>2.903053</td>\n",
       "      <td>-52.949300</td>\n",
       "      <td>34.438005</td>\n",
       "      <td>3</td>\n",
       "      <td>1.302385</td>\n",
       "      <td>-3.071466</td>\n",
       "      <td>2.017731</td>\n",
       "      <td>-5.974519</td>\n",
       "      <td>-3.943118</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4366</th>\n",
       "      <td>Os2O2S1Se1Te3</td>\n",
       "      <td>4.624094</td>\n",
       "      <td>8.529647</td>\n",
       "      <td>-0.333551</td>\n",
       "      <td>-1.915407</td>\n",
       "      <td>-1.109838</td>\n",
       "      <td>2.335163</td>\n",
       "      <td>1.242804</td>\n",
       "      <td>1.080578</td>\n",
       "      <td>0.747900</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.614410</td>\n",
       "      <td>3.183893</td>\n",
       "      <td>-53.973800</td>\n",
       "      <td>37.444870</td>\n",
       "      <td>3</td>\n",
       "      <td>1.025573</td>\n",
       "      <td>-2.480229</td>\n",
       "      <td>1.606882</td>\n",
       "      <td>-5.664122</td>\n",
       "      <td>-4.293731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4368</th>\n",
       "      <td>Os2O2S1Se3Te1</td>\n",
       "      <td>4.430249</td>\n",
       "      <td>8.441102</td>\n",
       "      <td>-0.416891</td>\n",
       "      <td>-2.111771</td>\n",
       "      <td>-1.009780</td>\n",
       "      <td>2.567937</td>\n",
       "      <td>1.434497</td>\n",
       "      <td>1.266893</td>\n",
       "      <td>0.893378</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.462058</td>\n",
       "      <td>2.994242</td>\n",
       "      <td>-55.775082</td>\n",
       "      <td>34.392135</td>\n",
       "      <td>3</td>\n",
       "      <td>1.216640</td>\n",
       "      <td>-3.202651</td>\n",
       "      <td>1.917509</td>\n",
       "      <td>-6.196893</td>\n",
       "      <td>-4.004023</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>380 rows × 24 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "            formula  plasmafrequency_x  plasmafrequency_y    cbm_gw       cbm  \\\n",
       "196          Mn2STe           6.105145           5.292521 -0.607550 -0.612240   \n",
       "350          Mn2Se3           5.498674           5.546472 -0.481781 -0.969460   \n",
       "558        Mn2S1Se2           5.275903           5.251603 -0.567290 -0.885423   \n",
       "878           MnSe2           5.947334           6.326023 -0.579837 -1.415724   \n",
       "890           FeSe2           6.366117           7.081526 -0.641319 -1.465429   \n",
       "...             ...                ...                ...       ...       ...   \n",
       "4363  Os2O1S3Se1Te2           4.613899           8.387018 -0.308541 -1.891360   \n",
       "4364  Os2O1S3Se2Te1           4.421957           8.590538 -0.338778 -1.976148   \n",
       "4365  Os2O1S4Se1Te1           4.302943           8.537352 -0.419439 -2.049047   \n",
       "4366  Os2O2S1Se1Te3           4.624094           8.529647 -0.333551 -1.915407   \n",
       "4368  Os2O2S1Se3Te1           4.430249           8.441102 -0.416891 -2.111771   \n",
       "\n",
       "       cbm_hse  gap_dir_gw  gap_dir_nosoc   gap_dir       E_B  ...       vbm  \\\n",
       "196  -0.328202    2.810010       0.956801  0.764116  0.845318  ... -1.700465   \n",
       "350  -0.158241    3.424599       1.377282  1.255893  0.885212  ... -2.195592   \n",
       "558   0.291928    3.215034       1.290770  0.969326  0.925699  ... -2.063879   \n",
       "878  -1.260843    3.704333       1.624524  1.612617  0.873078  ... -2.787393   \n",
       "890  -1.197433    3.574103       1.270938  1.459430  0.871340  ... -2.848914   \n",
       "...        ...         ...            ...       ...       ...  ...       ...   \n",
       "4363 -0.982570    2.506127       1.375172  1.172090  0.961487  ... -3.252816   \n",
       "4364 -1.072872    2.591592       1.474874  1.208640  0.973182  ... -3.395432   \n",
       "4365 -1.040065    2.625667       1.498397  1.260357  0.994298  ... -3.531861   \n",
       "4366 -1.109838    2.335163       1.242804  1.080578  0.747900  ... -2.614410   \n",
       "4368 -1.009780    2.567937       1.434497  1.266893  0.893378  ... -3.462058   \n",
       "\n",
       "          evac     energy  cell_area  thermodynamic_stability_level       gap  \\\n",
       "196   4.071670 -16.485673  13.833730                              3  0.764485   \n",
       "350   3.181115 -17.502069  18.284857                              3  1.050985   \n",
       "558   3.165964 -28.761089  17.403198                              3  0.976590   \n",
       "878   3.063269   3.603447  12.848528                              3  1.417224   \n",
       "890   3.095997   6.948763  12.435956                              3  1.193874   \n",
       "...        ...        ...        ...                            ...       ...   \n",
       "4363  2.898806 -53.019853  35.344720                              3  1.222880   \n",
       "4364  2.890439 -53.250819  34.492260                              3  1.256998   \n",
       "4365  2.903053 -52.949300  34.438005                              3  1.302385   \n",
       "4366  3.183893 -53.973800  37.444870                              3  1.025573   \n",
       "4368  2.994242 -55.775082  34.392135                              3  1.216640   \n",
       "\n",
       "       vbm_hse  gap_dir_hse  vbm_hse - evac  cbm_hse - evac  \n",
       "196  -2.120809     0.989393       -6.192478       -4.399872  \n",
       "350  -2.511567     1.753697       -5.692682       -3.339356  \n",
       "558  -2.605711     1.537739       -5.771675       -2.874036  \n",
       "878  -3.150383     2.169807       -6.213652       -4.324111  \n",
       "890  -3.193650     2.090993       -6.289647       -4.293430  \n",
       "...        ...          ...             ...             ...  \n",
       "4363 -2.769964     1.777178       -5.668770       -3.881376  \n",
       "4364 -2.931958     1.863176       -5.822397       -3.963310  \n",
       "4365 -3.071466     2.017731       -5.974519       -3.943118  \n",
       "4366 -2.480229     1.606882       -5.664122       -4.293731  \n",
       "4368 -3.202651     1.917509       -6.196893       -4.004023  \n",
       "\n",
       "[380 rows x 24 columns]"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_condition = df[(df['vbm_hse - evac']<-5.62) & (df['cbm_hse - evac']>-4.42) & (df['E_B']<1) & (df['thermodynamic_stability_level']>2) ]\n",
    "df_condition"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_condition = df[(df['vbm_hse - evac']<-5.62) & (df['cbm_hse - evac']>-4.42) & (df['E_B']<1) & (df['thermodynamic_stability_level']>2) & ((2.5 > df['gap']) &(df['gap'] > 1.5)) ]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "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>formula</th>\n",
       "      <th>plasmafrequency_x</th>\n",
       "      <th>plasmafrequency_y</th>\n",
       "      <th>cbm_gw</th>\n",
       "      <th>cbm</th>\n",
       "      <th>cbm_hse</th>\n",
       "      <th>gap_dir_gw</th>\n",
       "      <th>gap_dir_nosoc</th>\n",
       "      <th>gap_dir</th>\n",
       "      <th>E_B</th>\n",
       "      <th>...</th>\n",
       "      <th>vbm</th>\n",
       "      <th>evac</th>\n",
       "      <th>energy</th>\n",
       "      <th>cell_area</th>\n",
       "      <th>thermodynamic_stability_level</th>\n",
       "      <th>gap</th>\n",
       "      <th>vbm_hse</th>\n",
       "      <th>gap_dir_hse</th>\n",
       "      <th>vbm_hse - evac</th>\n",
       "      <th>cbm_hse - evac</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1413</th>\n",
       "      <td>Cr2S5</td>\n",
       "      <td>4.657099</td>\n",
       "      <td>5.760555</td>\n",
       "      <td>-0.335487</td>\n",
       "      <td>-1.312371</td>\n",
       "      <td>-1.142164</td>\n",
       "      <td>2.906169</td>\n",
       "      <td>1.515597</td>\n",
       "      <td>1.365248</td>\n",
       "      <td>0.983963</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.667084</td>\n",
       "      <td>3.247365</td>\n",
       "      <td>-36.106333</td>\n",
       "      <td>25.420900</td>\n",
       "      <td>3</td>\n",
       "      <td>1.539442</td>\n",
       "      <td>-3.129074</td>\n",
       "      <td>2.420198</td>\n",
       "      <td>-6.376439</td>\n",
       "      <td>-4.389529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1911</th>\n",
       "      <td>Ta2O2Se1Te2</td>\n",
       "      <td>7.625596</td>\n",
       "      <td>8.899216</td>\n",
       "      <td>0.499904</td>\n",
       "      <td>-0.248625</td>\n",
       "      <td>-0.171976</td>\n",
       "      <td>2.472268</td>\n",
       "      <td>1.879981</td>\n",
       "      <td>1.754358</td>\n",
       "      <td>0.929007</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.657430</td>\n",
       "      <td>4.241678</td>\n",
       "      <td>-48.698881</td>\n",
       "      <td>16.897435</td>\n",
       "      <td>3</td>\n",
       "      <td>1.567959</td>\n",
       "      <td>-2.015088</td>\n",
       "      <td>2.142879</td>\n",
       "      <td>-6.256765</td>\n",
       "      <td>-4.413653</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1912</th>\n",
       "      <td>Ta2O2Se2Te1</td>\n",
       "      <td>7.437945</td>\n",
       "      <td>9.008539</td>\n",
       "      <td>0.408553</td>\n",
       "      <td>-0.343370</td>\n",
       "      <td>-0.171388</td>\n",
       "      <td>2.730293</td>\n",
       "      <td>1.951219</td>\n",
       "      <td>1.656532</td>\n",
       "      <td>0.956842</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.829885</td>\n",
       "      <td>4.202977</td>\n",
       "      <td>-49.462801</td>\n",
       "      <td>16.574075</td>\n",
       "      <td>3</td>\n",
       "      <td>1.655549</td>\n",
       "      <td>-2.306527</td>\n",
       "      <td>2.373552</td>\n",
       "      <td>-6.509504</td>\n",
       "      <td>-4.374365</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2415</th>\n",
       "      <td>Cr2S5Se1</td>\n",
       "      <td>4.161860</td>\n",
       "      <td>7.428741</td>\n",
       "      <td>-0.253728</td>\n",
       "      <td>-1.489400</td>\n",
       "      <td>-0.983210</td>\n",
       "      <td>2.835145</td>\n",
       "      <td>1.529087</td>\n",
       "      <td>1.246273</td>\n",
       "      <td>0.935345</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.025056</td>\n",
       "      <td>3.316618</td>\n",
       "      <td>-42.514846</td>\n",
       "      <td>24.346605</td>\n",
       "      <td>3</td>\n",
       "      <td>1.538482</td>\n",
       "      <td>-3.104167</td>\n",
       "      <td>2.517443</td>\n",
       "      <td>-6.420785</td>\n",
       "      <td>-4.299828</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2468</th>\n",
       "      <td>W2O3Te3</td>\n",
       "      <td>5.852210</td>\n",
       "      <td>9.605738</td>\n",
       "      <td>0.513016</td>\n",
       "      <td>-1.239785</td>\n",
       "      <td>-0.271121</td>\n",
       "      <td>2.642666</td>\n",
       "      <td>1.888135</td>\n",
       "      <td>1.848417</td>\n",
       "      <td>0.925993</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.608581</td>\n",
       "      <td>3.552830</td>\n",
       "      <td>-54.831424</td>\n",
       "      <td>26.166435</td>\n",
       "      <td>3</td>\n",
       "      <td>1.543422</td>\n",
       "      <td>-2.494670</td>\n",
       "      <td>2.147918</td>\n",
       "      <td>-6.047501</td>\n",
       "      <td>-3.823951</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3297</th>\n",
       "      <td>Mn2S7</td>\n",
       "      <td>4.472060</td>\n",
       "      <td>7.411287</td>\n",
       "      <td>-0.431955</td>\n",
       "      <td>-2.056867</td>\n",
       "      <td>-1.607491</td>\n",
       "      <td>3.269265</td>\n",
       "      <td>1.926437</td>\n",
       "      <td>1.694418</td>\n",
       "      <td>0.908952</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.730939</td>\n",
       "      <td>2.763300</td>\n",
       "      <td>-45.733732</td>\n",
       "      <td>31.932285</td>\n",
       "      <td>3</td>\n",
       "      <td>1.878007</td>\n",
       "      <td>-3.320037</td>\n",
       "      <td>2.895850</td>\n",
       "      <td>-6.083337</td>\n",
       "      <td>-4.370791</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3341</th>\n",
       "      <td>Mn2S4Se3</td>\n",
       "      <td>4.659848</td>\n",
       "      <td>7.385024</td>\n",
       "      <td>-0.355890</td>\n",
       "      <td>-2.051412</td>\n",
       "      <td>-1.363957</td>\n",
       "      <td>3.296967</td>\n",
       "      <td>1.792987</td>\n",
       "      <td>1.558572</td>\n",
       "      <td>0.875540</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.638049</td>\n",
       "      <td>2.874626</td>\n",
       "      <td>-47.298546</td>\n",
       "      <td>32.790335</td>\n",
       "      <td>3</td>\n",
       "      <td>1.686837</td>\n",
       "      <td>-3.143934</td>\n",
       "      <td>2.707724</td>\n",
       "      <td>-6.018559</td>\n",
       "      <td>-4.238583</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3342</th>\n",
       "      <td>Mn2S5Se2</td>\n",
       "      <td>4.541043</td>\n",
       "      <td>7.408205</td>\n",
       "      <td>-0.386529</td>\n",
       "      <td>-2.043890</td>\n",
       "      <td>-1.508338</td>\n",
       "      <td>3.225101</td>\n",
       "      <td>1.805722</td>\n",
       "      <td>1.622947</td>\n",
       "      <td>0.886643</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.658917</td>\n",
       "      <td>2.871312</td>\n",
       "      <td>-46.066151</td>\n",
       "      <td>32.192810</td>\n",
       "      <td>3</td>\n",
       "      <td>1.768725</td>\n",
       "      <td>-3.226554</td>\n",
       "      <td>2.772361</td>\n",
       "      <td>-6.097865</td>\n",
       "      <td>-4.379650</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3343</th>\n",
       "      <td>Mn2S6Se1</td>\n",
       "      <td>4.505963</td>\n",
       "      <td>7.496687</td>\n",
       "      <td>-0.412767</td>\n",
       "      <td>-2.036758</td>\n",
       "      <td>-1.491330</td>\n",
       "      <td>3.180596</td>\n",
       "      <td>1.868382</td>\n",
       "      <td>1.672095</td>\n",
       "      <td>0.904373</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.672014</td>\n",
       "      <td>2.831757</td>\n",
       "      <td>-45.120774</td>\n",
       "      <td>31.722385</td>\n",
       "      <td>3</td>\n",
       "      <td>1.775684</td>\n",
       "      <td>-3.302692</td>\n",
       "      <td>2.906598</td>\n",
       "      <td>-6.134449</td>\n",
       "      <td>-4.323087</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3348</th>\n",
       "      <td>Mn2S5Te2</td>\n",
       "      <td>4.633882</td>\n",
       "      <td>7.680938</td>\n",
       "      <td>-0.358333</td>\n",
       "      <td>-1.907610</td>\n",
       "      <td>-1.031155</td>\n",
       "      <td>2.974627</td>\n",
       "      <td>1.593260</td>\n",
       "      <td>1.607532</td>\n",
       "      <td>0.887023</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.310117</td>\n",
       "      <td>2.866062</td>\n",
       "      <td>-46.470332</td>\n",
       "      <td>32.377165</td>\n",
       "      <td>3</td>\n",
       "      <td>1.568887</td>\n",
       "      <td>-3.202212</td>\n",
       "      <td>2.309848</td>\n",
       "      <td>-6.068275</td>\n",
       "      <td>-3.897218</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3349</th>\n",
       "      <td>Mn2S6Te1</td>\n",
       "      <td>4.601872</td>\n",
       "      <td>7.636598</td>\n",
       "      <td>-0.389506</td>\n",
       "      <td>-1.986172</td>\n",
       "      <td>-1.275185</td>\n",
       "      <td>3.015916</td>\n",
       "      <td>1.709950</td>\n",
       "      <td>1.621472</td>\n",
       "      <td>0.891525</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.431696</td>\n",
       "      <td>2.865736</td>\n",
       "      <td>-45.693593</td>\n",
       "      <td>32.658170</td>\n",
       "      <td>3</td>\n",
       "      <td>1.724020</td>\n",
       "      <td>-3.252696</td>\n",
       "      <td>2.596675</td>\n",
       "      <td>-6.118433</td>\n",
       "      <td>-4.140921</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3451</th>\n",
       "      <td>Fe2S6Se1</td>\n",
       "      <td>5.164833</td>\n",
       "      <td>6.937469</td>\n",
       "      <td>-0.429016</td>\n",
       "      <td>-1.898530</td>\n",
       "      <td>-1.546056</td>\n",
       "      <td>2.939328</td>\n",
       "      <td>1.783111</td>\n",
       "      <td>1.537500</td>\n",
       "      <td>0.992953</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.735553</td>\n",
       "      <td>2.803845</td>\n",
       "      <td>-39.300157</td>\n",
       "      <td>31.987395</td>\n",
       "      <td>3</td>\n",
       "      <td>1.757356</td>\n",
       "      <td>-3.447772</td>\n",
       "      <td>2.765206</td>\n",
       "      <td>-6.251617</td>\n",
       "      <td>-4.349901</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3457</th>\n",
       "      <td>Fe2S6Te1</td>\n",
       "      <td>5.298770</td>\n",
       "      <td>7.123528</td>\n",
       "      <td>-0.423476</td>\n",
       "      <td>-1.731062</td>\n",
       "      <td>-1.365898</td>\n",
       "      <td>2.902494</td>\n",
       "      <td>1.682142</td>\n",
       "      <td>1.437870</td>\n",
       "      <td>0.972289</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.509262</td>\n",
       "      <td>2.855171</td>\n",
       "      <td>-40.606926</td>\n",
       "      <td>32.421280</td>\n",
       "      <td>3</td>\n",
       "      <td>1.645756</td>\n",
       "      <td>-3.433610</td>\n",
       "      <td>2.503526</td>\n",
       "      <td>-6.288782</td>\n",
       "      <td>-4.221069</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3594</th>\n",
       "      <td>Mn2S4Se2Te1</td>\n",
       "      <td>4.758584</td>\n",
       "      <td>7.542063</td>\n",
       "      <td>-0.340446</td>\n",
       "      <td>-1.999115</td>\n",
       "      <td>-1.143880</td>\n",
       "      <td>3.061098</td>\n",
       "      <td>1.663697</td>\n",
       "      <td>1.533847</td>\n",
       "      <td>0.873188</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.383313</td>\n",
       "      <td>2.866202</td>\n",
       "      <td>-47.472182</td>\n",
       "      <td>32.550245</td>\n",
       "      <td>3</td>\n",
       "      <td>1.584260</td>\n",
       "      <td>-3.262009</td>\n",
       "      <td>2.441335</td>\n",
       "      <td>-6.128211</td>\n",
       "      <td>-4.010083</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3595</th>\n",
       "      <td>Mn2S5Se1Te1</td>\n",
       "      <td>4.751078</td>\n",
       "      <td>7.643805</td>\n",
       "      <td>-0.366627</td>\n",
       "      <td>-2.011533</td>\n",
       "      <td>-1.257907</td>\n",
       "      <td>3.012939</td>\n",
       "      <td>1.682846</td>\n",
       "      <td>1.567368</td>\n",
       "      <td>0.871802</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.415359</td>\n",
       "      <td>2.856572</td>\n",
       "      <td>-46.430214</td>\n",
       "      <td>32.862210</td>\n",
       "      <td>3</td>\n",
       "      <td>1.634063</td>\n",
       "      <td>-3.244093</td>\n",
       "      <td>2.460638</td>\n",
       "      <td>-6.100665</td>\n",
       "      <td>-4.114480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3775</th>\n",
       "      <td>Fe2S5Se1Te1</td>\n",
       "      <td>5.249327</td>\n",
       "      <td>7.109296</td>\n",
       "      <td>-0.376218</td>\n",
       "      <td>-1.721990</td>\n",
       "      <td>-1.378583</td>\n",
       "      <td>2.887452</td>\n",
       "      <td>1.594707</td>\n",
       "      <td>1.377938</td>\n",
       "      <td>0.954364</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.474607</td>\n",
       "      <td>2.890177</td>\n",
       "      <td>-41.410976</td>\n",
       "      <td>33.686290</td>\n",
       "      <td>3</td>\n",
       "      <td>1.526692</td>\n",
       "      <td>-3.402358</td>\n",
       "      <td>2.486447</td>\n",
       "      <td>-6.292535</td>\n",
       "      <td>-4.268760</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3877</th>\n",
       "      <td>Os2O3Se3Te1</td>\n",
       "      <td>4.436492</td>\n",
       "      <td>8.320155</td>\n",
       "      <td>-0.552838</td>\n",
       "      <td>-2.335452</td>\n",
       "      <td>-1.041720</td>\n",
       "      <td>2.743748</td>\n",
       "      <td>1.863598</td>\n",
       "      <td>1.534690</td>\n",
       "      <td>0.964873</td>\n",
       "      <td>...</td>\n",
       "      <td>-4.003568</td>\n",
       "      <td>2.838599</td>\n",
       "      <td>-56.198533</td>\n",
       "      <td>33.694830</td>\n",
       "      <td>3</td>\n",
       "      <td>1.624190</td>\n",
       "      <td>-3.690279</td>\n",
       "      <td>2.172631</td>\n",
       "      <td>-6.528877</td>\n",
       "      <td>-3.880319</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3899</th>\n",
       "      <td>Mn2O1S1Se4Te1</td>\n",
       "      <td>4.728117</td>\n",
       "      <td>7.236315</td>\n",
       "      <td>-0.450870</td>\n",
       "      <td>-2.225105</td>\n",
       "      <td>-1.164180</td>\n",
       "      <td>3.498222</td>\n",
       "      <td>1.637636</td>\n",
       "      <td>1.541933</td>\n",
       "      <td>0.988781</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.471397</td>\n",
       "      <td>2.650364</td>\n",
       "      <td>-53.687970</td>\n",
       "      <td>32.458037</td>\n",
       "      <td>3</td>\n",
       "      <td>1.585133</td>\n",
       "      <td>-3.574295</td>\n",
       "      <td>2.425540</td>\n",
       "      <td>-6.224659</td>\n",
       "      <td>-3.814544</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4019</th>\n",
       "      <td>Mn2O1S1Se4Te1</td>\n",
       "      <td>4.728117</td>\n",
       "      <td>7.236315</td>\n",
       "      <td>-0.450870</td>\n",
       "      <td>-2.225105</td>\n",
       "      <td>-1.164180</td>\n",
       "      <td>3.498222</td>\n",
       "      <td>1.637636</td>\n",
       "      <td>1.541933</td>\n",
       "      <td>0.988781</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.471397</td>\n",
       "      <td>2.650364</td>\n",
       "      <td>-53.687970</td>\n",
       "      <td>32.458037</td>\n",
       "      <td>3</td>\n",
       "      <td>1.585133</td>\n",
       "      <td>-3.574295</td>\n",
       "      <td>2.425540</td>\n",
       "      <td>-6.224659</td>\n",
       "      <td>-3.814544</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4139</th>\n",
       "      <td>Mn2O1S1Se4Te1</td>\n",
       "      <td>4.728117</td>\n",
       "      <td>7.236315</td>\n",
       "      <td>-0.450870</td>\n",
       "      <td>-2.225105</td>\n",
       "      <td>-1.164180</td>\n",
       "      <td>3.498222</td>\n",
       "      <td>1.637636</td>\n",
       "      <td>1.541933</td>\n",
       "      <td>0.988781</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.471397</td>\n",
       "      <td>2.650364</td>\n",
       "      <td>-53.687970</td>\n",
       "      <td>32.458037</td>\n",
       "      <td>3</td>\n",
       "      <td>1.585133</td>\n",
       "      <td>-3.574295</td>\n",
       "      <td>2.425540</td>\n",
       "      <td>-6.224659</td>\n",
       "      <td>-3.814544</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4259</th>\n",
       "      <td>Mn2O1S1Se4Te1</td>\n",
       "      <td>4.728117</td>\n",
       "      <td>7.236315</td>\n",
       "      <td>-0.450870</td>\n",
       "      <td>-2.225105</td>\n",
       "      <td>-1.164180</td>\n",
       "      <td>3.498222</td>\n",
       "      <td>1.637636</td>\n",
       "      <td>1.541933</td>\n",
       "      <td>0.988781</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.471397</td>\n",
       "      <td>2.650364</td>\n",
       "      <td>-53.687970</td>\n",
       "      <td>32.458037</td>\n",
       "      <td>3</td>\n",
       "      <td>1.585133</td>\n",
       "      <td>-3.574295</td>\n",
       "      <td>2.425540</td>\n",
       "      <td>-6.224659</td>\n",
       "      <td>-3.814544</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>21 rows × 24 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "            formula  plasmafrequency_x  plasmafrequency_y    cbm_gw       cbm  \\\n",
       "1413          Cr2S5           4.657099           5.760555 -0.335487 -1.312371   \n",
       "1911    Ta2O2Se1Te2           7.625596           8.899216  0.499904 -0.248625   \n",
       "1912    Ta2O2Se2Te1           7.437945           9.008539  0.408553 -0.343370   \n",
       "2415       Cr2S5Se1           4.161860           7.428741 -0.253728 -1.489400   \n",
       "2468        W2O3Te3           5.852210           9.605738  0.513016 -1.239785   \n",
       "3297          Mn2S7           4.472060           7.411287 -0.431955 -2.056867   \n",
       "3341       Mn2S4Se3           4.659848           7.385024 -0.355890 -2.051412   \n",
       "3342       Mn2S5Se2           4.541043           7.408205 -0.386529 -2.043890   \n",
       "3343       Mn2S6Se1           4.505963           7.496687 -0.412767 -2.036758   \n",
       "3348       Mn2S5Te2           4.633882           7.680938 -0.358333 -1.907610   \n",
       "3349       Mn2S6Te1           4.601872           7.636598 -0.389506 -1.986172   \n",
       "3451       Fe2S6Se1           5.164833           6.937469 -0.429016 -1.898530   \n",
       "3457       Fe2S6Te1           5.298770           7.123528 -0.423476 -1.731062   \n",
       "3594    Mn2S4Se2Te1           4.758584           7.542063 -0.340446 -1.999115   \n",
       "3595    Mn2S5Se1Te1           4.751078           7.643805 -0.366627 -2.011533   \n",
       "3775    Fe2S5Se1Te1           5.249327           7.109296 -0.376218 -1.721990   \n",
       "3877    Os2O3Se3Te1           4.436492           8.320155 -0.552838 -2.335452   \n",
       "3899  Mn2O1S1Se4Te1           4.728117           7.236315 -0.450870 -2.225105   \n",
       "4019  Mn2O1S1Se4Te1           4.728117           7.236315 -0.450870 -2.225105   \n",
       "4139  Mn2O1S1Se4Te1           4.728117           7.236315 -0.450870 -2.225105   \n",
       "4259  Mn2O1S1Se4Te1           4.728117           7.236315 -0.450870 -2.225105   \n",
       "\n",
       "       cbm_hse  gap_dir_gw  gap_dir_nosoc   gap_dir       E_B  ...       vbm  \\\n",
       "1413 -1.142164    2.906169       1.515597  1.365248  0.983963  ... -2.667084   \n",
       "1911 -0.171976    2.472268       1.879981  1.754358  0.929007  ... -1.657430   \n",
       "1912 -0.171388    2.730293       1.951219  1.656532  0.956842  ... -1.829885   \n",
       "2415 -0.983210    2.835145       1.529087  1.246273  0.935345  ... -3.025056   \n",
       "2468 -0.271121    2.642666       1.888135  1.848417  0.925993  ... -2.608581   \n",
       "3297 -1.607491    3.269265       1.926437  1.694418  0.908952  ... -3.730939   \n",
       "3341 -1.363957    3.296967       1.792987  1.558572  0.875540  ... -3.638049   \n",
       "3342 -1.508338    3.225101       1.805722  1.622947  0.886643  ... -3.658917   \n",
       "3343 -1.491330    3.180596       1.868382  1.672095  0.904373  ... -3.672014   \n",
       "3348 -1.031155    2.974627       1.593260  1.607532  0.887023  ... -3.310117   \n",
       "3349 -1.275185    3.015916       1.709950  1.621472  0.891525  ... -3.431696   \n",
       "3451 -1.546056    2.939328       1.783111  1.537500  0.992953  ... -3.735553   \n",
       "3457 -1.365898    2.902494       1.682142  1.437870  0.972289  ... -3.509262   \n",
       "3594 -1.143880    3.061098       1.663697  1.533847  0.873188  ... -3.383313   \n",
       "3595 -1.257907    3.012939       1.682846  1.567368  0.871802  ... -3.415359   \n",
       "3775 -1.378583    2.887452       1.594707  1.377938  0.954364  ... -3.474607   \n",
       "3877 -1.041720    2.743748       1.863598  1.534690  0.964873  ... -4.003568   \n",
       "3899 -1.164180    3.498222       1.637636  1.541933  0.988781  ... -3.471397   \n",
       "4019 -1.164180    3.498222       1.637636  1.541933  0.988781  ... -3.471397   \n",
       "4139 -1.164180    3.498222       1.637636  1.541933  0.988781  ... -3.471397   \n",
       "4259 -1.164180    3.498222       1.637636  1.541933  0.988781  ... -3.471397   \n",
       "\n",
       "          evac     energy  cell_area  thermodynamic_stability_level       gap  \\\n",
       "1413  3.247365 -36.106333  25.420900                              3  1.539442   \n",
       "1911  4.241678 -48.698881  16.897435                              3  1.567959   \n",
       "1912  4.202977 -49.462801  16.574075                              3  1.655549   \n",
       "2415  3.316618 -42.514846  24.346605                              3  1.538482   \n",
       "2468  3.552830 -54.831424  26.166435                              3  1.543422   \n",
       "3297  2.763300 -45.733732  31.932285                              3  1.878007   \n",
       "3341  2.874626 -47.298546  32.790335                              3  1.686837   \n",
       "3342  2.871312 -46.066151  32.192810                              3  1.768725   \n",
       "3343  2.831757 -45.120774  31.722385                              3  1.775684   \n",
       "3348  2.866062 -46.470332  32.377165                              3  1.568887   \n",
       "3349  2.865736 -45.693593  32.658170                              3  1.724020   \n",
       "3451  2.803845 -39.300157  31.987395                              3  1.757356   \n",
       "3457  2.855171 -40.606926  32.421280                              3  1.645756   \n",
       "3594  2.866202 -47.472182  32.550245                              3  1.584260   \n",
       "3595  2.856572 -46.430214  32.862210                              3  1.634063   \n",
       "3775  2.890177 -41.410976  33.686290                              3  1.526692   \n",
       "3877  2.838599 -56.198533  33.694830                              3  1.624190   \n",
       "3899  2.650364 -53.687970  32.458037                              3  1.585133   \n",
       "4019  2.650364 -53.687970  32.458037                              3  1.585133   \n",
       "4139  2.650364 -53.687970  32.458037                              3  1.585133   \n",
       "4259  2.650364 -53.687970  32.458037                              3  1.585133   \n",
       "\n",
       "       vbm_hse  gap_dir_hse  vbm_hse - evac  cbm_hse - evac  \n",
       "1413 -3.129074     2.420198       -6.376439       -4.389529  \n",
       "1911 -2.015088     2.142879       -6.256765       -4.413653  \n",
       "1912 -2.306527     2.373552       -6.509504       -4.374365  \n",
       "2415 -3.104167     2.517443       -6.420785       -4.299828  \n",
       "2468 -2.494670     2.147918       -6.047501       -3.823951  \n",
       "3297 -3.320037     2.895850       -6.083337       -4.370791  \n",
       "3341 -3.143934     2.707724       -6.018559       -4.238583  \n",
       "3342 -3.226554     2.772361       -6.097865       -4.379650  \n",
       "3343 -3.302692     2.906598       -6.134449       -4.323087  \n",
       "3348 -3.202212     2.309848       -6.068275       -3.897218  \n",
       "3349 -3.252696     2.596675       -6.118433       -4.140921  \n",
       "3451 -3.447772     2.765206       -6.251617       -4.349901  \n",
       "3457 -3.433610     2.503526       -6.288782       -4.221069  \n",
       "3594 -3.262009     2.441335       -6.128211       -4.010083  \n",
       "3595 -3.244093     2.460638       -6.100665       -4.114480  \n",
       "3775 -3.402358     2.486447       -6.292535       -4.268760  \n",
       "3877 -3.690279     2.172631       -6.528877       -3.880319  \n",
       "3899 -3.574295     2.425540       -6.224659       -3.814544  \n",
       "4019 -3.574295     2.425540       -6.224659       -3.814544  \n",
       "4139 -3.574295     2.425540       -6.224659       -3.814544  \n",
       "4259 -3.574295     2.425540       -6.224659       -3.814544  \n",
       "\n",
       "[21 rows x 24 columns]"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_condition\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'df_condition' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[1;32m/run/media/athul/0946E88701BE265B/project/2D/predict/select.ipynb Cell 7'\u001b[0m in \u001b[0;36m<cell line: 1>\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> <a href='vscode-notebook-cell:/run/media/athul/0946E88701BE265B/project/2D/predict/select.ipynb#ch0000006?line=0'>1</a>\u001b[0m df_condition\u001b[39m.\u001b[39mto_csv(\u001b[39m'\u001b[39m\u001b[39mdf_condition.csv\u001b[39m\u001b[39m'\u001b[39m,index\u001b[39m=\u001b[39m\u001b[39mFalse\u001b[39;00m)\n",
      "\u001b[0;31mNameError\u001b[0m: name 'df_condition' is not defined"
     ]
    }
   ],
   "source": [
    "df_condition.to_csv('df_condition.csv',index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "77      0.984608\n",
       "196     0.845318\n",
       "197     0.733263\n",
       "232     0.901468\n",
       "233     0.888265\n",
       "          ...   \n",
       "4461    0.863160\n",
       "4486    0.994217\n",
       "4487    0.827095\n",
       "4489    0.976497\n",
       "4490    0.945488\n",
       "Name: EBE, Length: 498, dtype: float64"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# df_condition['EBE']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "interpreter": {
   "hash": "b43b91101fb7361b6ea74e48111b7449281637cecc6b0034541f7043ed3e6d27"
  },
  "kernelspec": {
   "display_name": "Python 3.9.12 ('project')",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.9.12"
  },
  "orig_nbformat": 4
 },
 "nbformat": 4,
 "nbformat_minor": 2
}