pymatgen_crystal_system_prediction.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "internal-lighting",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pymatgen.core as mg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "national-handle",
   "metadata": {},
   "outputs": [],
   "source": [
    "API_KEY = '你的APIKEY'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "obvious-saying",
   "metadata": {},
   "outputs": [],
   "source": [
    "import itertools\n",
    "import IPython\n",
    "import random\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "straight-victorian",
   "metadata": {},
   "outputs": [],
   "source": [
    "all_symbols = [\"H\", \"Li\", \"Be\",\"C\", \"N\", \"O\", \"Na\", \n",
    "            \"Mg\", \"Al\", \"Si\", \"P\", \"S\", \"K\", \"Ca\", \"Sc\", \"Ti\",\n",
    "            \"V\", \"Cr\", \"Mn\", \"Fe\", \"Co\", \"Ni\", \"Cu\", \"Zn\", \"Ga\", \"Ge\", \"As\",\n",
    "            \"Se\", \"Br\", \"Rb\", \"Sr\", \"Y\", \"Zr\", \"Nb\", \"Mo\", \"Tc\", \"Ru\", \n",
    "            \"Rh\", \"Pd\", \"Ag\", \"Cd\", \"In\", \"Sn\", \"Sb\", \"Te\", \"Cs\", \n",
    "            \"Ba\", \"La\", \"Ta\", \"W\", \"Re\", \"Os\"]\n",
    "complx = list(itertools.combinations(all_symbols, 2)) \n",
    "\n",
    "complx_picked=random.sample(complx,300)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "placed-assembly",
   "metadata": {},
   "outputs": [],
   "source": [
    "system=list(map(lambda x: complx_picked[x][0] + '-' + complx_picked[x][1],np.arange(len(complx_picked))))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 77,
   "id": "minute-patient",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "300"
      ]
     },
     "execution_count": 77,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from pymatgen.ext.matproj import MPRester\n",
    "def que(x):\n",
    "    a = MPRester(API_KEY)\n",
    "    data = a.query(criteria=x,properties=[\"unit_cell_formula\", \"pretty_formula\",\"spacegroup\"])\n",
    "    return data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "id": "isolated-insulation",
   "metadata": {
    "collapsed": true,
    "jupyter": {
     "outputs_hidden": true
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "15 hello，jojo! 0\n",
      "5 hello，jojo! 1\n",
      "13 hello，jojo! 2\n",
      "3 hello，jojo! 3\n",
      "2 hello，jojo! 4\n",
      "15 hello，jojo! 5\n",
      "7 hello，jojo! 6\n",
      "6 hello，jojo! 7\n",
      "15 hello，jojo! 8\n",
      "3 hello，jojo! 9\n",
      "5 hello，jojo! 10\n",
      "5 hello，jojo! 11\n",
      "67 hello，jojo! 12\n",
      "7 hello，jojo! 13\n",
      "5 hello，jojo! 14\n",
      "20 hello，jojo! 15\n",
      "11 hello，jojo! 17\n",
      "7 hello，jojo! 18\n",
      "116 hello，jojo! 19\n",
      "1 hello，jojo! 20\n",
      "1 hello，jojo! 22\n",
      "6 hello，jojo! 24\n",
      "3 hello，jojo! 25\n",
      "11 hello，jojo! 26\n",
      "2 hello，jojo! 27\n",
      "10 hello，jojo! 28\n",
      "6 hello，jojo! 29\n",
      "12 hello，jojo! 30\n",
      "6 hello，jojo! 32\n",
      "9 hello，jojo! 34\n",
      "8 hello，jojo! 35\n"
     ]
    },
    {
     "ename": "KeyboardInterrupt",
     "evalue": "",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m                         Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-78-17ab44a83e21>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      2\u001b[0m \u001b[0mvalid_num\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      3\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mi\u001b[0m \u001b[0;32min\u001b[0m \u001b[0msystem\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 4\u001b[0;31m     \u001b[0mres\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mque\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mi\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      5\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0mres\u001b[0m \u001b[0;34m!=\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mand\u001b[0m \u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m<\u001b[0m \u001b[0;36m400\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      6\u001b[0m         \u001b[0mdata\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mextend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mres\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m<ipython-input-77-2a4524969532>\u001b[0m in \u001b[0;36mque\u001b[0;34m(x)\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0mque\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mx\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      2\u001b[0m     \u001b[0ma\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mMPRester\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mAPI_KEY\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 3\u001b[0;31m     \u001b[0mdata\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0ma\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mquery\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcriteria\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mx\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mproperties\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m\"unit_cell_formula\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m\"pretty_formula\"\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\"spacegroup\"\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      4\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mdata\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      5\u001b[0m \u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msystem\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/pymatgen/ext/matproj.py\u001b[0m in \u001b[0;36mquery\u001b[0;34m(self, criteria, properties, chunk_size, max_tries_per_chunk, mp_decode)\u001b[0m\n\u001b[1;32m    979\u001b[0m         \u001b[0mcount_payload\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mpayload\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcopy\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    980\u001b[0m         \u001b[0mcount_payload\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m\"options\"\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mjson\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdumps\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m{\u001b[0m\u001b[0;34m\"count_only\"\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 981\u001b[0;31m         \u001b[0mnum_results\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_make_request\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"/query\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mpayload\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcount_payload\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmethod\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m\"POST\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    982\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mnum_results\u001b[0m \u001b[0;34m<=\u001b[0m \u001b[0mchunk_size\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    983\u001b[0m             \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_make_request\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"/query\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mpayload\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mpayload\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmethod\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m\"POST\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmp_decode\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmp_decode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/pymatgen/ext/matproj.py\u001b[0m in \u001b[0;36m_make_request\u001b[0;34m(self, sub_url, payload, method, mp_decode)\u001b[0m\n\u001b[1;32m    243\u001b[0m         \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    244\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mmethod\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m\"POST\"\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 245\u001b[0;31m                 \u001b[0mresponse\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpost\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0murl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdata\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mpayload\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mverify\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    246\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    247\u001b[0m                 \u001b[0mresponse\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0murl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mparams\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mpayload\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mverify\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/requests/sessions.py\u001b[0m in \u001b[0;36mpost\u001b[0;34m(self, url, data, json, **kwargs)\u001b[0m\n\u001b[1;32m    588\u001b[0m         \"\"\"\n\u001b[1;32m    589\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 590\u001b[0;31m         \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrequest\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'POST'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0murl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdata\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mjson\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mjson\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    591\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    592\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mput\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0murl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdata\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mNone\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/requests/sessions.py\u001b[0m in \u001b[0;36mrequest\u001b[0;34m(self, method, url, params, data, headers, cookies, files, auth, timeout, allow_redirects, proxies, hooks, stream, verify, cert, json)\u001b[0m\n\u001b[1;32m    540\u001b[0m         }\n\u001b[1;32m    541\u001b[0m         \u001b[0msend_kwargs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mupdate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msettings\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 542\u001b[0;31m         \u001b[0mresp\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mprep\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0msend_kwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    543\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    544\u001b[0m         \u001b[0;32mreturn\u001b[0m \u001b[0mresp\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/requests/sessions.py\u001b[0m in \u001b[0;36msend\u001b[0;34m(self, request, **kwargs)\u001b[0m\n\u001b[1;32m    653\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    654\u001b[0m         \u001b[0;31m# Send the request\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 655\u001b[0;31m         \u001b[0mr\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0madapter\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mrequest\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    656\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    657\u001b[0m         \u001b[0;31m# Total elapsed time of the request (approximately)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/requests/adapters.py\u001b[0m in \u001b[0;36msend\u001b[0;34m(self, request, stream, timeout, verify, cert, proxies)\u001b[0m\n\u001b[1;32m    437\u001b[0m         \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    438\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mchunked\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 439\u001b[0;31m                 resp = conn.urlopen(\n\u001b[0m\u001b[1;32m    440\u001b[0m                     \u001b[0mmethod\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mrequest\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmethod\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    441\u001b[0m                     \u001b[0murl\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0murl\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/urllib3/connectionpool.py\u001b[0m in \u001b[0;36murlopen\u001b[0;34m(self, method, url, body, headers, retries, redirect, assert_same_host, timeout, pool_timeout, release_conn, chunked, body_pos, **response_kw)\u001b[0m\n\u001b[1;32m    697\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    698\u001b[0m             \u001b[0;31m# Make the request on the httplib connection object.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 699\u001b[0;31m             httplib_response = self._make_request(\n\u001b[0m\u001b[1;32m    700\u001b[0m                 \u001b[0mconn\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    701\u001b[0m                 \u001b[0mmethod\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/urllib3/connectionpool.py\u001b[0m in \u001b[0;36m_make_request\u001b[0;34m(self, conn, method, url, timeout, chunked, **httplib_request_kw)\u001b[0m\n\u001b[1;32m    443\u001b[0m                     \u001b[0;31m# Python 3 (including for exceptions like SystemExit).\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    444\u001b[0m                     \u001b[0;31m# Otherwise it looks like a bug in the code.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 445\u001b[0;31m                     \u001b[0msix\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mraise_from\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0me\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;32mNone\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    446\u001b[0m         \u001b[0;32mexcept\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mSocketTimeout\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mBaseSSLError\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mSocketError\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mas\u001b[0m \u001b[0me\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    447\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_raise_timeout\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0merr\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0me\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0murl\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0murl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mtimeout_value\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mread_timeout\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/urllib3/packages/six.py\u001b[0m in \u001b[0;36mraise_from\u001b[0;34m(value, from_value)\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/site-packages/urllib3/connectionpool.py\u001b[0m in \u001b[0;36m_make_request\u001b[0;34m(self, conn, method, url, timeout, chunked, **httplib_request_kw)\u001b[0m\n\u001b[1;32m    438\u001b[0m                 \u001b[0;31m# Python 3\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    439\u001b[0m                 \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 440\u001b[0;31m                     \u001b[0mhttplib_response\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mconn\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mgetresponse\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    441\u001b[0m                 \u001b[0;32mexcept\u001b[0m \u001b[0mBaseException\u001b[0m \u001b[0;32mas\u001b[0m \u001b[0me\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    442\u001b[0m                     \u001b[0;31m# Remove the TypeError from the exception chain in\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/http/client.py\u001b[0m in \u001b[0;36mgetresponse\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m   1330\u001b[0m         \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1331\u001b[0m             \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1332\u001b[0;31m                 \u001b[0mresponse\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbegin\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1333\u001b[0m             \u001b[0;32mexcept\u001b[0m \u001b[0mConnectionError\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1334\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mclose\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/http/client.py\u001b[0m in \u001b[0;36mbegin\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    301\u001b[0m         \u001b[0;31m# read until we get a non-100 response\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    302\u001b[0m         \u001b[0;32mwhile\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 303\u001b[0;31m             \u001b[0mversion\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mstatus\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mreason\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_read_status\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    304\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mstatus\u001b[0m \u001b[0;34m!=\u001b[0m \u001b[0mCONTINUE\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    305\u001b[0m                 \u001b[0;32mbreak\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/http/client.py\u001b[0m in \u001b[0;36m_read_status\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    262\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    263\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0m_read_status\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 264\u001b[0;31m         \u001b[0mline\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mstr\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mreadline\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0m_MAXLINE\u001b[0m \u001b[0;34m+\u001b[0m \u001b[0;36m1\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m\"iso-8859-1\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    265\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mline\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m>\u001b[0m \u001b[0m_MAXLINE\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    266\u001b[0m             \u001b[0;32mraise\u001b[0m \u001b[0mLineTooLong\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"status line\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/socket.py\u001b[0m in \u001b[0;36mreadinto\u001b[0;34m(self, b)\u001b[0m\n\u001b[1;32m    667\u001b[0m         \u001b[0;32mwhile\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    668\u001b[0m             \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 669\u001b[0;31m                 \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_sock\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrecv_into\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mb\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    670\u001b[0m             \u001b[0;32mexcept\u001b[0m \u001b[0mtimeout\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    671\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_timeout_occurred\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/ssl.py\u001b[0m in \u001b[0;36mrecv_into\u001b[0;34m(self, buffer, nbytes, flags)\u001b[0m\n\u001b[1;32m   1239\u001b[0m                   \u001b[0;34m\"non-zero flags not allowed in calls to recv_into() on %s\"\u001b[0m \u001b[0;34m%\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1240\u001b[0m                   self.__class__)\n\u001b[0;32m-> 1241\u001b[0;31m             \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mread\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnbytes\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbuffer\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1242\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1243\u001b[0m             \u001b[0;32mreturn\u001b[0m \u001b[0msuper\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrecv_into\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mbuffer\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnbytes\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mflags\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/opt/anaconda3/envs/myenv1/lib/python3.8/ssl.py\u001b[0m in \u001b[0;36mread\u001b[0;34m(self, len, buffer)\u001b[0m\n\u001b[1;32m   1097\u001b[0m         \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1098\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mbuffer\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0;32mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1099\u001b[0;31m                 \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_sslobj\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mread\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlen\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbuffer\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1100\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1101\u001b[0m                 \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_sslobj\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mread\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlen\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m: "
     ]
    }
   ],
   "source": [
    "data=[]\n",
    "valid_num=[]\n",
    "for i in system:\n",
    "    res=que(i)\n",
    "    if res !=[]:\n",
    "        data.extend(res)\n",
    "        valid_num.append(system.index(i))\n",
    "        print(len(res),\"hello，jojo!\",system.index(i))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 84,
   "id": "ultimate-cologne",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "402"
      ]
     },
     "execution_count": 84,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "id": "eligible-bandwidth",
   "metadata": {},
   "outputs": [],
   "source": [
    "length=np.arange(len(data))\n",
    "formula=list(map(lambda x:data[x]['pretty_formula'],length))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 86,
   "id": "angry-embassy",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pymatgen.core as mg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 87,
   "id": "lesbian-trouble",
   "metadata": {},
   "outputs": [],
   "source": [
    "def mat_descriptor_calculation(material):\n",
    "    mat=mg.Composition(material)\n",
    "    fraction_list=list(map(lambda x: mat.get_atomic_fraction(x), mat))\n",
    "    sort_frac=fraction_list.sort(reverse=True)\n",
    "    if sort_frac is not None:\n",
    "        fraction=sort_frac[0]/sort_frac[1]\n",
    "    else:\n",
    "        fraction=1\n",
    "    atomic_number=list(map(lambda x: x.Z, mat))\n",
    "    electronegativity=list(map(lambda x: x.X, mat))\n",
    "    element_group=list(map(lambda x: x.group, mat))\n",
    "    descriptor=atomic_number+electronegativity+element_group\n",
    "    descriptor.append(fraction)\n",
    "    return descriptor\n",
    "\n",
    "mat_descriptor=list(map(lambda x:mat_descriptor_calculation(data[x]['pretty_formula']),length))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 90,
   "id": "incoming-refund",
   "metadata": {},
   "outputs": [],
   "source": [
    "crystal_system=list(map(lambda x:data[x]['spacegroup']['crystal_system'],length))\n",
    "crystal=list(set(crystal_system))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 91,
   "id": "portuguese-chambers",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "7"
      ]
     },
     "execution_count": 91,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(crystal)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 93,
   "id": "blank-mineral",
   "metadata": {},
   "outputs": [],
   "source": [
    "label=[]\n",
    "for i in crystal_system:\n",
    "    for j in np.arange(len(crystal)):\n",
    "        if i==crystal[j]:\n",
    "            i=j\n",
    "            label.append(i)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 94,
   "id": "ranging-spring",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.2926829268292683"
      ]
     },
     "execution_count": 94,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from sklearn.naive_bayes import GaussianNB\n",
    "from sklearn.preprocessing import StandardScaler\n",
    "from sklearn.ensemble import RandomForestClassifier\n",
    "\n",
    "steps = [\n",
    "    ('autoscale', StandardScaler()),\n",
    "    ('NB', GaussianNB())]\n",
    "\n",
    "from sklearn.pipeline import Pipeline\n",
    "from sklearn.model_selection import train_test_split\n",
    "\n",
    "X_train, X_test, y_train, y_test = train_test_split(mat_descriptor, \n",
    "                                                    label, test_size=0.1, random_state=33)\n",
    "\n",
    "pipeline = Pipeline(steps=steps)\n",
    "pipeline.fit(X_train, y_train)\n",
    "y_pred = pipeline.predict(X_test)\n",
    "\n",
    "from sklearn.metrics import accuracy_score\n",
    "accuracy_score(y_test, y_pred)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "played-mistake",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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