Final_Project_Data_Generation.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pymatgen as pym\n",
    "from pymatgen import MPRester\n",
    "\n",
    "\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import json\n",
    "import requests\n",
    "\n",
    "mpr = MPRester('MzZ18JtTiTJwxOwZVvjL')\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Group III-V semiconductors\n",
    "\n",
    "data = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['B', 'Al', 'Ga', 'In', 'Tl'], '$all': ['N']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "data2 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['B', 'Al', 'Ga', 'In', 'Tl'], '$all': ['P']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data3 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['B', 'Al', 'Ga', 'In', 'Tl'], '$all': ['As']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data4 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['B', 'Al', 'Ga', 'In', 'Tl'], '$all': ['Sb']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data5 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['B', 'Al', 'Ga', 'In', 'Tl'], '$all': ['Bi']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{'pretty_formula': 'BN', 'band_gap': 5.6697},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1552000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.9556},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.28200000000000003},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 3.468300000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.3711},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.9046000000000003},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.7375999999999996},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1919},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0968},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.2704},\n",
       " {'pretty_formula': 'BN', 'band_gap': 5.363},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0029999999999998916},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.47770000000000046},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0020999999999995},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.03639999999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.4847},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 4.5541},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0137},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.5091000000000001},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.038000000000000256},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.7450000000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.00990000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08749999999999991},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.5021000000000004},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.4857999999999998},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.6482},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'B9N', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlN3', 'band_gap': 2.0640999999999994},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.026200000000000223},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.825699999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.07529999999999992},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.04870000000000019},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.15569999999999995},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 3.268700000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.03270000000000006},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.00010000000000021103},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.5638999999999998},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.6493},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.08499999999999996},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.422000000000001},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.6009000000000002},\n",
       " {'pretty_formula': 'B13N2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.019500000000000295},\n",
       " {'pretty_formula': 'InN3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.4938},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08740000000000014},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.16059999999999963},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0591999999999997},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.06910000000000005},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.0837000000000003},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.13209999999999988},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.9969000000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08309999999999995},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.5264},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.8244},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 4.0536},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.034399999999999764},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0021999999999997577},\n",
       " {'pretty_formula': 'BP', 'band_gap': 1.0758999999999999},\n",
       " {'pretty_formula': 'TlP5', 'band_gap': 1.4193999999999996},\n",
       " {'pretty_formula': 'GaP', 'band_gap': 1.2984},\n",
       " {'pretty_formula': 'B6P', 'band_gap': 2.7253},\n",
       " {'pretty_formula': 'B8P', 'band_gap': 0.18189999999999973},\n",
       " {'pretty_formula': 'GaP', 'band_gap': 0.2098999999999993},\n",
       " {'pretty_formula': 'AlP2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaP', 'band_gap': 1.6843000000000004},\n",
       " {'pretty_formula': 'InP', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Ga3P', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BP', 'band_gap': 1.4661999999999997},\n",
       " {'pretty_formula': 'Ga3P', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlP', 'band_gap': 2.0228},\n",
       " {'pretty_formula': 'InP3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Al3P', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlP', 'band_gap': 2.1635},\n",
       " {'pretty_formula': 'GaP', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlP', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaP', 'band_gap': 0.9425999999999997},\n",
       " {'pretty_formula': 'TlP', 'band_gap': 0.12659999999999982},\n",
       " {'pretty_formula': 'AlP', 'band_gap': 1.8232},\n",
       " {'pretty_formula': 'InP', 'band_gap': 0.5137999999999998},\n",
       " {'pretty_formula': 'InP', 'band_gap': 0.46640000000000015},\n",
       " {'pretty_formula': 'B13P2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaP', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlAs', 'band_gap': 1.6871},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.007699999999999818},\n",
       " {'pretty_formula': 'AlAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl3As', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InAs', 'band_gap': 0.3049999999999997},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.1839000000000004},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlAs2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlAs', 'band_gap': 1.6862000000000004},\n",
       " {'pretty_formula': 'InAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.1924999999999999},\n",
       " {'pretty_formula': 'InAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'B6As', 'band_gap': 2.9721},\n",
       " {'pretty_formula': 'Al3As', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlAs', 'band_gap': 0.3385000000000007},\n",
       " {'pretty_formula': 'Ga3As', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In3As', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BAs', 'band_gap': 1.1791999999999998},\n",
       " {'pretty_formula': 'BAs', 'band_gap': 1.2521999999999993},\n",
       " {'pretty_formula': 'GaAs', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl3Sb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb2', 'band_gap': 0.0026999999999999247},\n",
       " {'pretty_formula': 'AlSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.36549999999999994},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In3Sb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BSb', 'band_gap': 1.0137},\n",
       " {'pretty_formula': 'In2Sb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 9.999999999976694e-05},\n",
       " {'pretty_formula': 'Ga3Sb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlSb', 'band_gap': 0.9120999999999997},\n",
       " {'pretty_formula': 'AlSb', 'band_gap': 1.2605000000000004},\n",
       " {'pretty_formula': 'TlSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In5Sb3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl7Sb2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlSb', 'band_gap': 0.02210000000000001},\n",
       " {'pretty_formula': 'GaSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlSb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaBi3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In4Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In2Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlBi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In3Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In2Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In5Bi3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In2Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlBi', 'band_gap': 0.30189999999999984},\n",
       " {'pretty_formula': 'BiB', 'band_gap': 0.35570000000000057},\n",
       " {'pretty_formula': 'TlBi3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl4Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaBi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl3Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BiB6', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InBi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InBi3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BiB', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Ga3Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlBi3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlBi2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'In2Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl3Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InBi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Tl3Bi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'InBi', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BiB5', 'band_gap': 0.0}]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data.extend(data2)\n",
    "\n",
    "data.extend(data3)\n",
    "\n",
    "data.extend(data4)\n",
    "\n",
    "data.extend(data5)\n",
    "\n",
    "data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Group II-VI semiconductors\n",
    "\n",
    "data1 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['Be','Mg','Ca','Sr','Ba','Ra','Zn','Cd'], '$all': ['O']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data2 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['Be','Mg','Ca','Sr','Ba','Ra','Zn','Cd'], '$all': ['S']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data3 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['Be','Mg','Ca','Sr','Ba','Ra','Zn','Cd'], '$all': ['Se']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data4 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in':['Be','Mg','Ca','Sr','Ba','Ra','Zn','Cd'], '$all': ['Te']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{'pretty_formula': 'BN', 'band_gap': 5.6697},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1552000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.9556},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.28200000000000003},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 3.468300000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.3711},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.9046000000000003},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.7375999999999996},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1919},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0968},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.2704},\n",
       " {'pretty_formula': 'BN', 'band_gap': 5.363},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0029999999999998916},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.47770000000000046},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0020999999999995},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.03639999999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.4847},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 4.5541},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0137},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.5091000000000001},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.038000000000000256},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.7450000000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.00990000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08749999999999991},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.5021000000000004},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.4857999999999998},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.6482},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'B9N', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlN3', 'band_gap': 2.0640999999999994},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.026200000000000223},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.825699999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.07529999999999992},\n",
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       " {'pretty_formula': 'ZnS', 'band_gap': 0.6826000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2791},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0349000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.3504000000000005},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.0574000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9782000000000002},\n",
       " {'pretty_formula': 'ZnS2', 'band_gap': 2.0035},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9256},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0157},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0265},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.6392},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9651},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.029},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0244},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.0438},\n",
       " {'pretty_formula': 'MgS', 'band_gap': 3.3884},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0318000000000005},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0322999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.021},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0265},\n",
       " {'pretty_formula': 'CdS', 'band_gap': 0.27890000000000015},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0281000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.1129},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.4278},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0264999999999995},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.5972999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.035},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0087},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0073},\n",
       " {'pretty_formula': 'SrS3', 'band_gap': 1.2876000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9117999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.4226},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0167},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9999000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2736999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0197000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8346},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0152},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9752000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8635000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9860000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9544999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.1705999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9857},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8233999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0206999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0324},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0109000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2026},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0369},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0381},\n",
       " {'pretty_formula': 'SrS', 'band_gap': 2.5618999999999996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.585},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9339},\n",
       " {'pretty_formula': 'Ba2S3', 'band_gap': 1.6239000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0038},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0271},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9944000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.4409999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0201000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9316999999999998},\n",
       " {'pretty_formula': 'MgS', 'band_gap': 3.5792},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.8885},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9888000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.3621},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0067000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8819999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0639000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0251},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0301},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.1441999999999999},\n",
       " {'pretty_formula': 'CdS', 'band_gap': 1.5194999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9788999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.1299},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8320999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0199999999999996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2387},\n",
       " {'pretty_formula': 'CdS', 'band_gap': 0.3682999999999996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9819},\n",
       " {'pretty_formula': 'BaS2', 'band_gap': 1.6077},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0047},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9773},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8792},\n",
       " {'pretty_formula': 'BaS3', 'band_gap': 1.1839000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2532999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2177},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0181000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9988000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0243},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.1832},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9214},\n",
       " {'pretty_formula': 'BeS', 'band_gap': 3.2356},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0421000000000005},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0653},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0164999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0379},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2132999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2473},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0175},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8065000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0316},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0389},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0194},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0313999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.476},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9071},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.4016},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0244999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9376000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.064},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0471},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0047},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0776},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9563},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9845000000000002},\n",
       " {'pretty_formula': 'MgS', 'band_gap': 2.9642},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.7931999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9620000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.0069000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.072},\n",
       " {'pretty_formula': 'MgS3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.0437},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9938999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9866},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9928000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.6894999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9813000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0266},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.031},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.8580999999999999},\n",
       " {'pretty_formula': 'BaS3', 'band_gap': 1.6197},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9952},\n",
       " {'pretty_formula': 'CdSe', 'band_gap': 0.5095},\n",
       " {'pretty_formula': 'BaSe3', 'band_gap': 0.9443999999999999},\n",
       " {'pretty_formula': 'BaSe', 'band_gap': 2.2121000000000004},\n",
       " {'pretty_formula': 'CaSe', 'band_gap': 2.1362},\n",
       " {'pretty_formula': 'BaSe2', 'band_gap': 1.1722},\n",
       " {'pretty_formula': 'CdSe2', 'band_gap': 0.9519000000000002},\n",
       " {'pretty_formula': 'BeSe', 'band_gap': 0.6330999999999998},\n",
       " {'pretty_formula': 'ZnSe', 'band_gap': 1.6143},\n",
       " {'pretty_formula': 'MgSe', 'band_gap': 2.5473000000000003},\n",
       " {'pretty_formula': 'CaSe', 'band_gap': 3.1573},\n",
       " {'pretty_formula': 'CdSe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Cd3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Mg5Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Ba3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BeSe', 'band_gap': 0.07469999999999999},\n",
       " {'pretty_formula': 'MgSe', 'band_gap': 1.9791999999999996},\n",
       " {'pretty_formula': 'MgSe2', 'band_gap': 1.9935},\n",
       " {'pretty_formula': 'SrSe', 'band_gap': 2.2914000000000003},\n",
       " {'pretty_formula': 'ZnSe', 'band_gap': 1.2003000000000001},\n",
       " {'pretty_formula': 'Zn3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'MgSe', 'band_gap': 2.5791},\n",
       " {'pretty_formula': 'ZnSe', 'band_gap': 1.9672},\n",
       " {'pretty_formula': 'BaSe', 'band_gap': 1.2143000000000002},\n",
       " {'pretty_formula': 'Mg149Se', 'band_gap': 0.17110000000000003},\n",
       " {'pretty_formula': 'CdSe', 'band_gap': 0.5589},\n",
       " {'pretty_formula': 'Zn3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BeSe', 'band_gap': 2.8976},\n",
       " {'pretty_formula': 'ZnSe2', 'band_gap': 1.1764000000000001},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.28779999999999983},\n",
       " {'pretty_formula': 'BaTe2', 'band_gap': 0.3984999999999994},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 1.2285},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 1.1002999999999998},\n",
       " {'pretty_formula': 'SrTe', 'band_gap': 2.0435000000000003},\n",
       " {'pretty_formula': 'BaTe', 'band_gap': 1.8555},\n",
       " {'pretty_formula': 'Cd3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CaTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.6224000000000003},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.021500000000000075},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 0.6288999999999998},\n",
       " {'pretty_formula': 'Mg5Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.29380000000000006},\n",
       " {'pretty_formula': 'Mg149Te', 'band_gap': 0.15290000000000026},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 2.3181000000000003},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 1.0782000000000003},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 1.0679000000000003},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 0.8468999999999998},\n",
       " {'pretty_formula': 'BaTe3', 'band_gap': 0.8414999999999999},\n",
       " {'pretty_formula': 'MgTe2', 'band_gap': 1.5091999999999999},\n",
       " {'pretty_formula': 'CaTe', 'band_gap': 1.6040999999999999},\n",
       " {'pretty_formula': 'Mg3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SrTe', 'band_gap': 0.5679999999999996},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CaTe', 'band_gap': 1.6323000000000003},\n",
       " {'pretty_formula': 'Ba3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BeTe', 'band_gap': 2.2113000000000005},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 2.3619999999999997},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Ba3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.6185999999999998},\n",
       " {'pretty_formula': 'BaTe', 'band_gap': 1.7263000000000002}]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data.extend(data1)\n",
    "\n",
    "data.extend(data2)\n",
    "\n",
    "data.extend(data3)\n",
    "\n",
    "data.extend(data4)\n",
    "\n",
    "data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Group I-VII semiconductors\n",
    "\n",
    "data1 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in': ['H','Li','Na','K','Rb','Cs'], '$all': ['F'], \n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data2 = mpr.query(criteria = \n",
    "                 {\n",
    "                     'elements': \n",
    "                         {'$in': ['H','Li','Na','K','Rb','Cs'], '$all': ['Cl'],\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data3 = mpr.query(criteria = \n",
    "                 {\n",
    "                     'elements': \n",
    "                         {'$in': ['H','Li','Na','K','Rb','Cs'], '$all': ['Br'],\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data4 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in': ['H','Li','Na','K','Rb','Cs'], '$all': ['I']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data5 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in': ['H','Li','Na','K','Rb','Cs'], '$all': ['At']\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{'pretty_formula': 'BN', 'band_gap': 5.6697},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1552000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.9556},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.28200000000000003},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 3.468300000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.3711},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.9046000000000003},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.7375999999999996},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1919},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0968},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.2704},\n",
       " {'pretty_formula': 'BN', 'band_gap': 5.363},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0029999999999998916},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.47770000000000046},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0020999999999995},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.03639999999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.4847},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 4.5541},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0137},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.5091000000000001},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.038000000000000256},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.7450000000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.00990000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08749999999999991},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.5021000000000004},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.4857999999999998},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.6482},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'B9N', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlN3', 'band_gap': 2.0640999999999994},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.026200000000000223},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.825699999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.07529999999999992},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.04870000000000019},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.15569999999999995},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 3.268700000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.03270000000000006},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.00010000000000021103},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.5638999999999998},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.6493},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.08499999999999996},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.422000000000001},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.6009000000000002},\n",
       " {'pretty_formula': 'B13N2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.019500000000000295},\n",
       " {'pretty_formula': 'InN3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.4938},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08740000000000014},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.16059999999999963},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0591999999999997},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.06910000000000005},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.0837000000000003},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.13209999999999988},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.9969000000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08309999999999995},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.5264},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.8244},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
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       " {'pretty_formula': 'ZnS', 'band_gap': 2.0197000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8346},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0152},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9752000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8635000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9860000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9544999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.1705999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9857},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8233999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0206999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0324},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0109000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2026},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0369},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0381},\n",
       " {'pretty_formula': 'SrS', 'band_gap': 2.5618999999999996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.585},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9339},\n",
       " {'pretty_formula': 'Ba2S3', 'band_gap': 1.6239000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0038},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0271},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9944000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.4409999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0201000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9316999999999998},\n",
       " {'pretty_formula': 'MgS', 'band_gap': 3.5792},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.8885},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9888000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.3621},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0067000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8819999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0639000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0251},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0301},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.1441999999999999},\n",
       " {'pretty_formula': 'CdS', 'band_gap': 1.5194999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9788999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.1299},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8320999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0199999999999996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2387},\n",
       " {'pretty_formula': 'CdS', 'band_gap': 0.3682999999999996},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9819},\n",
       " {'pretty_formula': 'BaS2', 'band_gap': 1.6077},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0047},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9773},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8792},\n",
       " {'pretty_formula': 'BaS3', 'band_gap': 1.1839000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2532999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2177},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0181000000000004},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9988000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0243},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.1832},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9214},\n",
       " {'pretty_formula': 'BeS', 'band_gap': 3.2356},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0421000000000005},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0653},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0164999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0379},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2132999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.2473},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0175},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.8065000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0316},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0389},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0194},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0313999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.476},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9071},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.4016},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0244999999999997},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.9376000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.064},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0471},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0047},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0776},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9563},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9845000000000002},\n",
       " {'pretty_formula': 'MgS', 'band_gap': 2.9642},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 0.7931999999999999},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9620000000000002},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.0069000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.072},\n",
       " {'pretty_formula': 'MgS3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.0437},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9938999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9866},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9928000000000001},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.6894999999999998},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9813000000000003},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.0266},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 2.031},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.8580999999999999},\n",
       " {'pretty_formula': 'BaS3', 'band_gap': 1.6197},\n",
       " {'pretty_formula': 'ZnS', 'band_gap': 1.9952},\n",
       " {'pretty_formula': 'CdSe', 'band_gap': 0.5095},\n",
       " {'pretty_formula': 'BaSe3', 'band_gap': 0.9443999999999999},\n",
       " {'pretty_formula': 'BaSe', 'band_gap': 2.2121000000000004},\n",
       " {'pretty_formula': 'CaSe', 'band_gap': 2.1362},\n",
       " {'pretty_formula': 'BaSe2', 'band_gap': 1.1722},\n",
       " {'pretty_formula': 'CdSe2', 'band_gap': 0.9519000000000002},\n",
       " {'pretty_formula': 'BeSe', 'band_gap': 0.6330999999999998},\n",
       " {'pretty_formula': 'ZnSe', 'band_gap': 1.6143},\n",
       " {'pretty_formula': 'MgSe', 'band_gap': 2.5473000000000003},\n",
       " {'pretty_formula': 'CaSe', 'band_gap': 3.1573},\n",
       " {'pretty_formula': 'CdSe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Cd3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Mg5Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Ba3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BeSe', 'band_gap': 0.07469999999999999},\n",
       " {'pretty_formula': 'MgSe', 'band_gap': 1.9791999999999996},\n",
       " {'pretty_formula': 'MgSe2', 'band_gap': 1.9935},\n",
       " {'pretty_formula': 'SrSe', 'band_gap': 2.2914000000000003},\n",
       " {'pretty_formula': 'ZnSe', 'band_gap': 1.2003000000000001},\n",
       " {'pretty_formula': 'Zn3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'MgSe', 'band_gap': 2.5791},\n",
       " {'pretty_formula': 'ZnSe', 'band_gap': 1.9672},\n",
       " {'pretty_formula': 'BaSe', 'band_gap': 1.2143000000000002},\n",
       " {'pretty_formula': 'Mg149Se', 'band_gap': 0.17110000000000003},\n",
       " {'pretty_formula': 'CdSe', 'band_gap': 0.5589},\n",
       " {'pretty_formula': 'Zn3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BeSe', 'band_gap': 2.8976},\n",
       " {'pretty_formula': 'ZnSe2', 'band_gap': 1.1764000000000001},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.28779999999999983},\n",
       " {'pretty_formula': 'BaTe2', 'band_gap': 0.3984999999999994},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 1.2285},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 1.1002999999999998},\n",
       " {'pretty_formula': 'SrTe', 'band_gap': 2.0435000000000003},\n",
       " {'pretty_formula': 'BaTe', 'band_gap': 1.8555},\n",
       " {'pretty_formula': 'Cd3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CaTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.6224000000000003},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.021500000000000075},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 0.6288999999999998},\n",
       " {'pretty_formula': 'Mg5Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.29380000000000006},\n",
       " {'pretty_formula': 'Mg149Te', 'band_gap': 0.15290000000000026},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 2.3181000000000003},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 1.0782000000000003},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'ZnTe', 'band_gap': 1.0679000000000003},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 0.8468999999999998},\n",
       " {'pretty_formula': 'BaTe3', 'band_gap': 0.8414999999999999},\n",
       " {'pretty_formula': 'MgTe2', 'band_gap': 1.5091999999999999},\n",
       " {'pretty_formula': 'CaTe', 'band_gap': 1.6040999999999999},\n",
       " {'pretty_formula': 'Mg3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SrTe', 'band_gap': 0.5679999999999996},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CaTe', 'band_gap': 1.6323000000000003},\n",
       " {'pretty_formula': 'Ba3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BeTe', 'band_gap': 2.2113000000000005},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'MgTe', 'band_gap': 2.3619999999999997},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Ba3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CdTe', 'band_gap': 0.6185999999999998},\n",
       " {'pretty_formula': 'BaTe', 'band_gap': 1.7263000000000002},\n",
       " {'pretty_formula': 'RbF3', 'band_gap': 1.0560999999999998},\n",
       " {'pretty_formula': 'CsF', 'band_gap': 5.938},\n",
       " {'pretty_formula': 'CsF', 'band_gap': 5.281},\n",
       " {'pretty_formula': 'RbF', 'band_gap': 5.6523},\n",
       " {'pretty_formula': 'KF2', 'band_gap': 1.4746999999999995},\n",
       " {'pretty_formula': 'KF3', 'band_gap': 0.11140000000000017},\n",
       " {'pretty_formula': 'RbF2', 'band_gap': 1.4626000000000006},\n",
       " {'pretty_formula': 'RbF3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'LiF', 'band_gap': 8.7195},\n",
       " {'pretty_formula': 'HF', 'band_gap': 6.7187},\n",
       " {'pretty_formula': 'KF', 'band_gap': 6.0694},\n",
       " {'pretty_formula': 'NaF', 'band_gap': 6.0951},\n",
       " {'pretty_formula': 'H3F2', 'band_gap': 7.9086},\n",
       " {'pretty_formula': 'RbF', 'band_gap': 6.2488},\n",
       " {'pretty_formula': 'KF', 'band_gap': 6.641},\n",
       " {'pretty_formula': 'NaF3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'RbF3', 'band_gap': 2.153},\n",
       " {'pretty_formula': 'RbF3', 'band_gap': 2.1149},\n",
       " {'pretty_formula': 'RbF3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'LiF', 'band_gap': 7.4777000000000005},\n",
       " {'pretty_formula': 'KF5', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'LiF', 'band_gap': 7.519500000000001},\n",
       " {'pretty_formula': 'LiF3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'NaCl3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Na2Cl', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Na2Cl', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'HCl', 'band_gap': 5.9709},\n",
       " {'pretty_formula': 'Na2Cl', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Na3Cl2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'NaCl', 'band_gap': 5.145099999999999},\n",
       " {'pretty_formula': 'NaCl3', 'band_gap': 2.7103},\n",
       " {'pretty_formula': 'HCl', 'band_gap': 5.1812000000000005},\n",
       " {'pretty_formula': 'RbCl', 'band_gap': 4.7979},\n",
       " {'pretty_formula': 'RbCl', 'band_gap': 5.0161999999999995},\n",
       " {'pretty_formula': 'HCl', 'band_gap': 2.9455},\n",
       " {'pretty_formula': 'LiCl', 'band_gap': 6.3951},\n",
       " {'pretty_formula': 'HCl', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'NaCl', 'band_gap': 4.4543},\n",
       " {'pretty_formula': 'CsCl', 'band_gap': 5.0172},\n",
       " {'pretty_formula': 'NaCl7', 'band_gap': 0.5193000000000001},\n",
       " {'pretty_formula': 'LiCl', 'band_gap': 5.9266},\n",
       " {'pretty_formula': 'Na3Cl', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Na3Cl2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'KCl3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'KCl', 'band_gap': 4.8217},\n",
       " {'pretty_formula': 'CsCl', 'band_gap': 5.4829},\n",
       " {'pretty_formula': 'KCl', 'band_gap': 5.0448},\n",
       " {'pretty_formula': 'Na2Cl', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'LiBr', 'band_gap': 4.9350000000000005},\n",
       " {'pretty_formula': 'LiBr', 'band_gap': 5.09},\n",
       " {'pretty_formula': 'HBr', 'band_gap': 4.944599999999999},\n",
       " {'pretty_formula': 'HBr', 'band_gap': 4.9181},\n",
       " {'pretty_formula': 'HBr', 'band_gap': 1.4995},\n",
       " {'pretty_formula': 'NaBr', 'band_gap': 4.0895},\n",
       " {'pretty_formula': 'RbBr3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'KBr', 'band_gap': 3.9019},\n",
       " {'pretty_formula': 'KBr', 'band_gap': 4.5151},\n",
       " {'pretty_formula': 'CsBr', 'band_gap': 4.4247},\n",
       " {'pretty_formula': 'RbBr', 'band_gap': 4.3724},\n",
       " {'pretty_formula': 'KBr3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'RbBr', 'band_gap': 4.5276},\n",
       " {'pretty_formula': 'HBr', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'CsBr3', 'band_gap': 2.3245},\n",
       " {'pretty_formula': 'CsBr', 'band_gap': 4.7786},\n",
       " {'pretty_formula': 'RbI', 'band_gap': 3.9656},\n",
       " {'pretty_formula': 'CsI', 'band_gap': 4.2301},\n",
       " {'pretty_formula': 'HI3', 'band_gap': 1.2837},\n",
       " {'pretty_formula': 'KI', 'band_gap': 3.9111},\n",
       " {'pretty_formula': 'CsI', 'band_gap': 3.8345000000000002},\n",
       " {'pretty_formula': 'RbI3', 'band_gap': 1.9641000000000002},\n",
       " {'pretty_formula': 'CsI', 'band_gap': 3.8556},\n",
       " {'pretty_formula': 'LiI', 'band_gap': 4.2402999999999995},\n",
       " {'pretty_formula': 'CsI3', 'band_gap': 2.0157000000000003},\n",
       " {'pretty_formula': 'NaI', 'band_gap': 3.5692000000000004},\n",
       " {'pretty_formula': 'CsI4', 'band_gap': 1.7847},\n",
       " {'pretty_formula': 'LiI', 'band_gap': 4.2404},\n",
       " {'pretty_formula': 'CsI', 'band_gap': 3.1243},\n",
       " {'pretty_formula': 'KI', 'band_gap': 3.7452},\n",
       " {'pretty_formula': 'HI', 'band_gap': 4.084899999999999},\n",
       " {'pretty_formula': 'Cs3I', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'RbI', 'band_gap': 3.9541000000000004},\n",
       " {'pretty_formula': 'LiI', 'band_gap': 4.381},\n",
       " {'pretty_formula': 'KI', 'band_gap': 4.0433},\n",
       " {'pretty_formula': 'NaI', 'band_gap': 3.08}]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data.extend(data1)\n",
    "\n",
    "data.extend(data2)\n",
    "\n",
    "data.extend(data3)\n",
    "\n",
    "data.extend(data4)\n",
    "\n",
    "data.extend(data5)\n",
    "\n",
    "data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Group IV-VI semiconductors\n",
    "\n",
    "data1 = mpr.query(criteria = \n",
    "                 {\n",
    "                    'elements': \n",
    "                         {'$in': ['Ge','Sn','Pb'], '$all': ['S'], \n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data2 = mpr.query(criteria = \n",
    "                 {\n",
    "                     'elements': \n",
    "                         {'$in': ['Ge','Sn','Pb'], '$all': ['Se'],\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n",
    "\n",
    "data3 = mpr.query(criteria = \n",
    "                 {\n",
    "                     'elements': \n",
    "                         {'$in': ['Ge','Sn','Pb'], '$all': ['Te'],\n",
    "                         } ,'nelements': 2, #'anonymous_formula': {'A':1,'B':1},\n",
    "                 },\n",
    "                 properties = ['pretty_formula','band_gap'])\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{'pretty_formula': 'BN', 'band_gap': 5.6697},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1552000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.9556},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.28200000000000003},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 3.468300000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.3711},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.9046000000000003},\n",
       " {'pretty_formula': 'TlN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 1.7375999999999996},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.1919},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0968},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.2704},\n",
       " {'pretty_formula': 'BN', 'band_gap': 5.363},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0029999999999998916},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.47770000000000046},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0020999999999995},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.03639999999999999},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.4847},\n",
       " {'pretty_formula': 'AlN', 'band_gap': 4.5541},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.0137},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.5091000000000001},\n",
       " {'pretty_formula': 'InN', 'band_gap': 0.038000000000000256},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.7450000000000001},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.00990000000000002},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.08749999999999991},\n",
       " {'pretty_formula': 'BN', 'band_gap': 3.5021000000000004},\n",
       " {'pretty_formula': 'BN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 1.4857999999999998},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.6482},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'B9N', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TlN3', 'band_gap': 2.0640999999999994},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.026200000000000223},\n",
       " {'pretty_formula': 'GaN', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'BN', 'band_gap': 4.825699999999999},\n",
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       " {'pretty_formula': 'GeS', 'band_gap': 1.237},\n",
       " {'pretty_formula': 'SnS', 'band_gap': 1.1111000000000004},\n",
       " {'pretty_formula': 'SnS', 'band_gap': 1.4941},\n",
       " {'pretty_formula': 'SnS', 'band_gap': 1.6279000000000001},\n",
       " {'pretty_formula': 'SnS2', 'band_gap': 1.5615},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 2.0532},\n",
       " {'pretty_formula': 'Pb3S', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SnS', 'band_gap': 1.5319},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 2.2622},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 0.03249999999999975},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 0.7440999999999995},\n",
       " {'pretty_formula': 'GeS2', 'band_gap': 1.604},\n",
       " {'pretty_formula': 'GeS2', 'band_gap': 2.2271},\n",
       " {'pretty_formula': 'GeS2', 'band_gap': 2.5989999999999998},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'PbS', 'band_gap': 1.9001000000000001},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 0.6097999999999999},\n",
       " {'pretty_formula': 'PbSe2', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 1.3338},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 1.6171},\n",
       " {'pretty_formula': 'SnSe2', 'band_gap': 0.8000000000000003},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'PbSe', 'band_gap': 0.9241000000000001},\n",
       " {'pretty_formula': 'GeSe2', 'band_gap': 1.4382000000000001},\n",
       " {'pretty_formula': 'GeSe', 'band_gap': 0.4400999999999997},\n",
       " {'pretty_formula': 'PbSe', 'band_gap': 1.3139},\n",
       " {'pretty_formula': 'PbSe', 'band_gap': 1.6543},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 0.5120999999999998},\n",
       " {'pretty_formula': 'Sn3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GeSe', 'band_gap': 0.8969},\n",
       " {'pretty_formula': 'PbSe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GeSe2', 'band_gap': 1.6631},\n",
       " {'pretty_formula': 'Ge4Se9', 'band_gap': 1.2215},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'PbSe', 'band_gap': 0.9081000000000001},\n",
       " {'pretty_formula': 'Sn3Se', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 0.8203000000000005},\n",
       " {'pretty_formula': 'SnSe', 'band_gap': 0.30630000000000024},\n",
       " {'pretty_formula': 'TePb', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 2.2036000000000002},\n",
       " {'pretty_formula': 'TePb', 'band_gap': 1.0581999999999994},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Sn3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TePb3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 0.6197999999999997},\n",
       " {'pretty_formula': 'TePb3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SnTe3', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'TePb', 'band_gap': 1.4257},\n",
       " {'pretty_formula': 'SnTe', 'band_gap': 0.6623999999999999},\n",
       " {'pretty_formula': 'Ge3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'Sn3Te', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 0.2008000000000001},\n",
       " {'pretty_formula': 'TePb', 'band_gap': 0.7254000000000005},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 0.8215000000000003},\n",
       " {'pretty_formula': 'SnTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 0.9104999999999999},\n",
       " {'pretty_formula': 'GeTe', 'band_gap': 0.0},\n",
       " {'pretty_formula': 'SnTe', 'band_gap': 0.18179999999999996}]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data.extend(data1)\n",
    "\n",
    "data.extend(data2)\n",
    "\n",
    "data.extend(data3)\n",
    "\n",
    "data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "features = []\n",
    "\n",
    "for i in range(0, len(data)):\n",
    "    comp =  pym.Composition(data[i]['pretty_formula'])\n",
    "    \n",
    "    #Calculating the number of each element\n",
    "    elements_in_comp = comp.to_data_dict['elements']\n",
    "    number_of_elements = comp.to_data_dict['unit_cell_composition']\n",
    "    \n",
    "    #Calculating the electronegativity difference\n",
    "    e_neg_diff = abs(number_of_elements[elements_in_comp[0]]*pym.Element(elements_in_comp[0]).X\\\n",
    "                           - number_of_elements[elements_in_comp[1]]*pym.Element(elements_in_comp[1]).X)\n",
    "    \n",
    "    #Atomic fraction calculation\n",
    "    atom_fract = comp.get_atomic_fraction(elements_in_comp[0])\n",
    "    \n",
    "    #Calculating the molecular weight\n",
    "    molec_weight = comp.weight\n",
    "    \n",
    "    #Obtaining the group number of the cation\n",
    "    group_num = pym.Element(elements_in_comp[0]).group\n",
    "    \n",
    "    features.append([comp, e_neg_diff, atom_fract, molec_weight, group_num])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_1 = pd.DataFrame.from_dict(data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_2 = pd.DataFrame(features, columns = ['comp','eneg_diff','atom_frac','molec_weight','group_num'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "df = pd.concat([df_1, df_2.reindex(df_1.index)], axis=1)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "    .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>pretty_formula</th>\n",
       "      <th>band_gap</th>\n",
       "      <th>comp</th>\n",
       "      <th>eneg_diff</th>\n",
       "      <th>atom_frac</th>\n",
       "      <th>molec_weight</th>\n",
       "      <th>group_num</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>BN</td>\n",
       "      <td>5.6697</td>\n",
       "      <td>(B, N)</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.5</td>\n",
       "      <td>24.8177</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>TlN</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>(Tl, N)</td>\n",
       "      <td>1.42</td>\n",
       "      <td>0.5</td>\n",
       "      <td>218.3900</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>BN</td>\n",
       "      <td>1.1552</td>\n",
       "      <td>(B, N)</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.5</td>\n",
       "      <td>24.8177</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>GaN</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>(Ga, N)</td>\n",
       "      <td>1.23</td>\n",
       "      <td>0.5</td>\n",
       "      <td>83.7297</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>BN</td>\n",
       "      <td>3.9556</td>\n",
       "      <td>(B, N)</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.5</td>\n",
       "      <td>24.8177</td>\n",
       "      <td>13</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",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>724</th>\n",
       "      <td>GeTe</td>\n",
       "      <td>0.8215</td>\n",
       "      <td>(Ge, Te)</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.5</td>\n",
       "      <td>200.2400</td>\n",
       "      <td>14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>725</th>\n",
       "      <td>SnTe</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>(Sn, Te)</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.5</td>\n",
       "      <td>246.3100</td>\n",
       "      <td>14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>726</th>\n",
       "      <td>GeTe</td>\n",
       "      <td>0.9105</td>\n",
       "      <td>(Ge, Te)</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.5</td>\n",
       "      <td>200.2400</td>\n",
       "      <td>14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>727</th>\n",
       "      <td>GeTe</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>(Ge, Te)</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.5</td>\n",
       "      <td>200.2400</td>\n",
       "      <td>14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>728</th>\n",
       "      <td>SnTe</td>\n",
       "      <td>0.1818</td>\n",
       "      <td>(Sn, Te)</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.5</td>\n",
       "      <td>246.3100</td>\n",
       "      <td>14</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>729 rows × 7 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    pretty_formula  band_gap      comp  eneg_diff  atom_frac  molec_weight  \\\n",
       "0               BN    5.6697    (B, N)       1.00        0.5       24.8177   \n",
       "1              TlN    0.0000   (Tl, N)       1.42        0.5      218.3900   \n",
       "2               BN    1.1552    (B, N)       1.00        0.5       24.8177   \n",
       "3              GaN    0.0000   (Ga, N)       1.23        0.5       83.7297   \n",
       "4               BN    3.9556    (B, N)       1.00        0.5       24.8177   \n",
       "..             ...       ...       ...        ...        ...           ...   \n",
       "724           GeTe    0.8215  (Ge, Te)       0.09        0.5      200.2400   \n",
       "725           SnTe    0.0000  (Sn, Te)       0.14        0.5      246.3100   \n",
       "726           GeTe    0.9105  (Ge, Te)       0.09        0.5      200.2400   \n",
       "727           GeTe    0.0000  (Ge, Te)       0.09        0.5      200.2400   \n",
       "728           SnTe    0.1818  (Sn, Te)       0.14        0.5      246.3100   \n",
       "\n",
       "     group_num  \n",
       "0           13  \n",
       "1           13  \n",
       "2           13  \n",
       "3           13  \n",
       "4           13  \n",
       "..         ...  \n",
       "724         14  \n",
       "725         14  \n",
       "726         14  \n",
       "727         14  \n",
       "728         14  \n",
       "\n",
       "[729 rows x 7 columns]"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### A lot of duplicate formula, and yet differing calculations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [],
   "source": [
    "df.to_csv('binary_compounds.csv', index = True) "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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