Multi-Site demo.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Xtract: Extracting Metadata from heterogeneous files stored across various computing machinery\n",
    "\n",
    "### In this demo, we will show that we can extract data from a distributed data collection:\n",
    "* Materials Data Facility files stored at NCSA (National Center for Supercomputing Application, UIUC) accessed by Globus HTTPS\n",
    "* Personal free text data from my Google Drive\n",
    "\n",
    "All metadata extractions are done in two phases. The first phase (the crawl) creates a manifest of the physical attributes of each file in its native location (e.g., POSIX file system, Globus, Google Drive, Box (in development), ...). The second phase, the extraction, applies metadata extractors to the files based on what was learned from the crawl, and will transfer files to other computing machinery if required by the user. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 122,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os \n",
    "import json\n",
    "import pickle\n",
    "import requests\n",
    "\n",
    "# Globus Auth imports\n",
    "from fair_research_login import NativeClient\n",
    "\n",
    "\n",
    "# Google Drive Auth imports\n",
    "from googleapiclient.discovery import build\n",
    "from google.auth.transport.requests import Request\n",
    "from google_auth_oauthlib.flow import InstalledAppFlow"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Step 1: Crawling\n",
    "\n",
    "### First, we want to *crawl* all of the data on our Globus HTTPS-accessible endpoint containing our materials data.\n",
    "\n",
    "First, we should parameterize our search to point to the Globus endpoint containing the data `source_ep_id`, the relative path on the endpoint at which the data are stored `source_ep_path`, and the funcX \\[1\\] endpoint at which we want to conduct the extractions after we create our initial manifest. \n",
    "\n",
    "We should also define a \"grouper\". In the context of metadata extraction a **group** is any collection of files that can be treated as 1 'data' entity. File membership to a group is not mutually exclusive. In this case we use MaterialsIO \\[2\\] that leverages file extensions to link together files (like DFT measurement files).  \n",
    "\n",
    "\\[1\\] Every machine on which we are running extractions should have a funcX endpoint installed and 'Active' (https://funcx.readthedocs.io/en/latest/)\n",
    "\n",
    "\\[2\\] MaterialsIO can be found here: https://github.com/materials-data-facility/MaterialsIO"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 123,
   "metadata": {},
   "outputs": [],
   "source": [
    "# First, we'll define the Globus (and fx) endpoint on which we want to extract. \n",
    "\n",
    "source_ep_path = \"/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/\"\n",
    "source_ep_id = \"82f1b5c6-6e9b-11e5-ba47-22000b92c6ec\"\n",
    "funcx_ep_id = \"82ceed9f-dce1-4dd1-9c45-6768cf202be8\"\n",
    "\n",
    "base_url = \"https://data.materialsdatafacility.org\"\n",
    "grouper = \"matio\"  \n",
    "\n",
    "# eb_url = \"http://127.0.0.1:5000\"\n",
    "eb_url = \"http://xtract-crawler-4.eba-ghixpmdf.us-east-1.elasticbeanstalk.com\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now that we've defined our Globus HTTPS-accessible data path, we must authenticate with Globus so that we can read file metadata, download files, and run funcX on our desired endpoint. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 124,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Headers: {'Authorization': 'Bearer AgkW75JJoV6wmON7QlpX326vW8M6lrzg1V1OGyPG6njMrweO5wuOCwWyQz9NMJ1q8mKbEmEvMo66J1Cjdm32phYVw7', 'Transfer': 'Ag6pzYn2NjWPG1zDNO341E06zJ3kQ9wg2vxM9XXOpPVgryWzJms2C9zOd2zegga4y642Q2emlqlkGkh1qey37SV6Pe', 'FuncX': 'AgO9Kl1aWgvrJ0w3aq4m7w2p63qJjV5a0Kpy2Xp0Oza6Pxzd9MsnCQax6o44kdvX3xwB3pgG01j6piezgWk8soXy8', 'Petrel': 'AgkW75JJoV6wmON7QlpX326vW8M6lrzg1V1OGyPG6njMrweO5wuOCwWyQz9NMJ1q8mKbEmEvMo66J1Cjdm32phYVw7'}\n"
     ]
    }
   ],
   "source": [
    "client = NativeClient(client_id='7414f0b4-7d05-4bb6-bb00-076fa3f17cf5')\n",
    "tokens = client.login(\n",
    "    requested_scopes=['https://auth.globus.org/scopes/56ceac29-e98a-440a-a594-b41e7a084b62/all', \n",
    "                      'urn:globus:auth:scope:transfer.api.globus.org:all',\n",
    "                     \"https://auth.globus.org/scopes/facd7ccc-c5f4-42aa-916b-a0e270e2c2a9/all\", \n",
    "                     'email', 'openid'],\n",
    "    no_local_server=True,\n",
    "    no_browser=True)\n",
    "\n",
    "auth_token = tokens[\"petrel_https_server\"]['access_token']\n",
    "transfer_token = tokens['transfer.api.globus.org']['access_token']\n",
    "funcx_token = tokens['funcx_service']['access_token']\n",
    "\n",
    "headers = {'Authorization': f\"Bearer {auth_token}\", 'Transfer': transfer_token, 'FuncX': funcx_token, 'Petrel': auth_token}\n",
    "print(f\"Headers: {headers}\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 125,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Crawl URL is : http://xtract-crawler-4.eba-ghixpmdf.us-east-1.elasticbeanstalk.com/crawl\n",
      "b'{\"crawl_id\":\"6aa64b7e-cdf9-4729-9588-bf1806774678\"}\\n'\n",
      "Crawl ID: 5a6f87e1-1d64-4753-aee0-5909bc988e93\n"
     ]
    }
   ],
   "source": [
    "crawl_url = f'{eb_url}/crawl'\n",
    "print(f\"Crawl URL is : {crawl_url}\")\n",
    "crawl_req = requests.post(f'{eb_url}/crawl', json={'repo_type': \"GLOBUS\", 'eid': source_ep_id, 'dir_path': source_ep_path, 'Transfer': transfer_token, 'Authorization': funcx_token,'grouper': grouper, 'https_info': {'base_url':base_url}})\n",
    "print(crawl_req.content)\n",
    "globus_crawl_id = json.loads(crawl_req.content)['crawl_id']\n",
    "print(f\"Crawl ID: {crawl_id}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can **periodically poll for the crawl status** below. When crawling is completed, it will be denoted under the `crawl_status` field of the returned JSON. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 127,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "<Response [200]>\n",
      "Crawl Status: {'bytes_crawled': 33760192, 'crawl_id': '6aa64b7e-cdf9-4729-9588-bf1806774678', 'crawl_status': 'SUCCEEDED', 'files_crawled': 8, 'groups_crawled': 80}\n"
     ]
    }
   ],
   "source": [
    "crawl_status = requests.get(f'{eb_url}/get_crawl_status', json={'crawl_id': globus_crawl_id})\n",
    "print(crawl_status)\n",
    "crawl_content = json.loads(crawl_status.content)\n",
    "print(f\"Crawl Status: {crawl_content}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Google Drive \n",
    "\n",
    "### Now let's say the second half of our file collection is on our personal Google Drive. \n",
    "\n",
    "#### The requests to the Xtract crawler service will look roughly the same as in the Globus case, except (1) the auth credentials will use Google OAuth 2, and (2) we will use the `simple_ext` grouper that groups files based on extension (or Google doc type). \n",
    "\n",
    "Crawling a sub-component of one's Google Drive is not yet supported: you must crawl the entire repo. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 146,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'web': {'auth_uri': 'https://accounts.google.com/o/oauth2/auth', 'token_uri': 'https://oauth2.googleapis.com/token', 'auth_provider_x509_cert_url': 'https://www.googleapis.com/oauth2/v1/certs', 'redirect_uris': ['http://localhost', 'http://localhost/potato', 'http://localhost:8080/Callback'], 'javascript_origins': ['http://localhost:8080']}}\n",
      "Please visit this URL to authorize this application: https://accounts.google.com/o/oauth2/auth?response_type=code&client_id=364500245041-r1eebsermd1qp1qo68a3qp09hhpc5dfi.apps.googleusercontent.com&redirect_uri=http%3A%2F%2Flocalhost%3A51314%2F&scope=https%3A%2F%2Fwww.googleapis.com%2Fauth%2Fdrive.metadata.readonly+https%3A%2F%2Fwww.googleapis.com%2Fauth%2Fdrive.readonly&state=Aqhq6BMWa7tGW4dBuvgfp5lm4lJYYK&access_type=offline\n"
     ]
    }
   ],
   "source": [
    "# We must first load the authentication credentials for our application and walk through the flow. \n",
    "project_id = os.environ[\"goog_project_id\"]\n",
    "client_id = os.environ[\"goog_client_id\"]\n",
    "client_secret = os.environ[\"goog_client_secret\"]\n",
    "\n",
    "# Add the secret stuff to our credentials document...\n",
    "with open(\"config.json\", \"r\") as f:\n",
    "    creds = json.load(f)\n",
    "print(creds)\n",
    "creds['web']['client_id'] = client_id\n",
    "creds['web']['client_secret'] = client_secret\n",
    "creds['web']['project_id'] = project_id\n",
    "\n",
    "# And write it.\n",
    "with open(\"credentials.json\", \"w\") as f: \n",
    "    json.dump(creds, f)\n",
    "\n",
    "SCOPES = ['https://www.googleapis.com/auth/drive.metadata.readonly', 'https://www.googleapis.com/auth/drive.readonly']\n",
    "\n",
    "# Stolen from Google Quickstart docs\n",
    "# https://developers.google.com/drive/api/v3/quickstart/python\n",
    "def do_login_flow():\n",
    "    creds = None\n",
    "    # The file token.pickle stores the user's access and refresh tokens, and is\n",
    "    # created automatically when the authorization flow completes for the first\n",
    "    # time.\n",
    "    if os.path.exists('token.pickle'):\n",
    "        with open('token.pickle', 'rb') as token:\n",
    "            creds = pickle.load(token)\n",
    "\n",
    "    # If there are no (valid) credentials available, let the user log in.\n",
    "    if not creds or not creds.valid:\n",
    "        if creds and creds.expired and creds.refresh_token:\n",
    "            creds.refresh(Request())\n",
    "        else:\n",
    "            flow = InstalledAppFlow.from_client_secrets_file(\n",
    "                'credentials.json', SCOPES)\n",
    "            creds = flow.run_local_server(port=0)\n",
    "        # Save the credentials for the next run\n",
    "        with open('token.pickle', 'wb') as token:\n",
    "            pickle.dump(creds, token)\n",
    "\n",
    "    return creds, None  # Returning None because Tyler can't figure out how he wants to structure this yet. \n",
    "\n",
    "# THIS should force-open a Google Auth window in your local browser. If not, you can manually copy-paste it. \n",
    "auth_creds = do_login_flow()\n",
    "\n",
    "# Now delete the file so you don't accidentally `git add` it. \n",
    "os.remove(\"credentials.json\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 129,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Crawl Started! Here's your trackable crawl_id:\n",
      " {'crawl_id': 'b2ebce7a-3a18-4493-8c2f-bb45e9819e8f'}\n"
     ]
    }
   ],
   "source": [
    "r = requests.post(url=f\"{eb_url}/crawl\",\n",
    "                  data=pickle.dumps({'auth_creds': auth_creds, 'repo_type': 'GDRIVE'}) )\n",
    "\n",
    "crawl_mdata = json.loads(r.content)\n",
    "print(f\"Crawl Started! Here's your trackable crawl_id:\\n {crawl_mdata}\")\n",
    "gdrive_crawl_id = crawl_mdata['crawl_id']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 140,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'crawl_end_t': 1595955695.994185, 'crawl_start_t': 1595955657.875675, 'crawl_status': 'COMPLETED', 'gdrive_mdata': {'doc_types': {'is_gdoc': 1152, 'is_user_upload': 2035}, 'first_ext_tallies': {'compressed': 6, 'hierarch': 1, 'images': 377, 'other': 321, 'presentation': 151, 'tabular': 203, 'text': 2128}}, 'groups_crawled': 3187, 'n_commit_threads': 5, 'repo_type': 'GDrive', 'total_crawl_time': 38.118510007858276}\n"
     ]
    }
   ],
   "source": [
    "r = requests.get(url=f'{eb_url}/get_crawl_status', json={'crawl_id': gdrive_crawl_id})\n",
    "print(json.loads(r.content))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Step 2: Extraction\n",
    "\n",
    "At this point we have TWO manifests. 1 for Globus and 1 for Google Drive. Now we want to take both of these and send them to the 'Xtract' service.\n",
    "\n",
    "We first need to define where we would like our metadata to go. I will choose a folder on my ANL's Petrel. \n",
    "\n",
    "The last step of 'Extraction' is **validation**. This means that all empty or 'None' metadata attributes are removed, but will soon mean that metadata are optionally schema-matched (e.g., if it doesn't match the schema, then discard). \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 141,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Here we will send up two requests to initialize both manifest extractions. \n",
    "petrel_ep_id = \"4f99675c-ac1f-11ea-bee8-0e716405a293\"\n",
    "label_by = [\"crawl_id\", \"datetime\"]  # We first want the crawl_id followed by the 'datetime' for each file attribute.  \n",
    "petrel_mdata_path = \"/demo/metadata\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 142,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Site 1: \n",
    "# xtract_globus = requests.post(f'{eb_url}/extract', json={'crawl_id': crawl_id,\n",
    "#                                                   'repo_type': \"HTTPS\",\n",
    "#                                                   'headers': json.dumps(headers),\n",
    "#                                                   'funcx_eid': funcx_ep_id, \n",
    "#                                                   'source_eid': source_ep_id,\n",
    "#                                                   'dest_eid': dest_ep_id,\n",
    "#                                                   'mdata_store_path': mdata_path})\n",
    "# print(f\"Xtract response (should be 200): {xtract_globus}\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 143,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Site 2:\n",
    "# xtract_gdrive = requests.post(f'{eb_url}/extract', data=pickle.dumps({\n",
    "#                                                   'crawl_id': gdrive_crawl_id,\n",
    "#                                                   'gdrive_pkl': auth_creds,\n",
    "#                                                   'headers': json.dumps(headers),\n",
    "#                                                   'funcx_eid': funcx_ep_id, \n",
    "#                                                   'source_eid': source_ep_id,\n",
    "#                                                   'dest_eid': petrel_ep_id,\n",
    "#                                                   'mdata_store_path': petrel_mdata_path,\n",
    "#                                                   'label_by': label_by}))\n",
    "# print(f\"Xtract response (should be 200): {xtract_gdrive}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "At this point we've sent up a couple extractions. However, this is time consuming and not as demo-friendly (especially since we're transferring all files). Let's jump into some 'out of the oven' file metadata. "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# \"Out of the Oven\" -- seeing our metadata. \n",
    "\n",
    "Let's say we just logged onto Petrel and we see a bunch of our metadata objects. Each metadata object will include information about the physical metadata of each file in the group, and any further group metadata. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 144,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'files': {'/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/INCAR': {'extension': None,\n",
      "                                                                                                    'globus_ep': '82f1b5c6-6e9b-11e5-ba47-22000b92c6ec',\n",
      "                                                                                                    'path_type': 'GLOBUS',\n",
      "                                                                                                    'size_b': 476},\n",
      "           '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/OUTCAR': {'extension': None,\n",
      "                                                                                                     'globus_ep': '82f1b5c6-6e9b-11e5-ba47-22000b92c6ec',\n",
      "                                                                                                     'path_type': 'GLOBUS',\n",
      "                                                                                                     'size_b': 2269941},\n",
      "           '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/POSCAR': {'extension': None,\n",
      "                                                                                                     'globus_ep': '82f1b5c6-6e9b-11e5-ba47-22000b92c6ec',\n",
      "                                                                                                     'path_type': 'GLOBUS',\n",
      "                                                                                                     'size_b': 523}},\n",
      " 'group': ['/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/INCAR',\n",
      "           '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/OUTCAR',\n",
      "           '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/POSCAR'],\n",
      " 'metadata': {'category': 'system.chemical',\n",
      "              'chemicalFormula': 'C32H20S8',\n",
      "              'properties': [{'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Converged',\n",
      "                              'scalars': [{'value': True}]},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Total Energy',\n",
      "                              'scalars': [{'value': -387.69146755}],\n",
      "                              'units': 'eV'},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Pressure',\n",
      "                              'scalars': [{'value': 0.45}],\n",
      "                              'units': 'kbar'},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Positions',\n",
      "                              'vectors': [[{'value': 6.04},\n",
      "                                           {'value': 7.91},\n",
      "                                           {'value': 5.23}],\n",
      "                                          [{'value': 6.56},\n",
      "                                           {'value': 6.64},\n",
      "                                           {'value': 5.26}],\n",
      "                                          [{'value': 7.97},\n",
      "                                           {'value': 6.61},\n",
      "                                           {'value': 5.32}],\n",
      "                                          [{'value': 8.6},\n",
      "                                           {'value': 7.84},\n",
      "                                           {'value': 5.43}],\n",
      "                                          [{'value': 9.99},\n",
      "                                           {'value': 8.22},\n",
      "                                           {'value': 5.45}],\n",
      "                                          [{'value': 10.53},\n",
      "                                           {'value': 9.49},\n",
      "                                           {'value': 5.3}],\n",
      "                                          [{'value': 11.93},\n",
      "                                           {'value': 9.41},\n",
      "                                           {'value': 5.18}],\n",
      "                                          [{'value': 12.41},\n",
      "                                           {'value': 8.12},\n",
      "                                           {'value': 5.35}],\n",
      "                                          [{'value': 13.81},\n",
      "                                           {'value': 7.76},\n",
      "                                           {'value': 5.26}],\n",
      "                                          [{'value': 14.38},\n",
      "                                           {'value': 6.5},\n",
      "                                           {'value': 5.21}],\n",
      "                                          [{'value': 15.79},\n",
      "                                           {'value': 6.53},\n",
      "                                           {'value': 5.25}],\n",
      "                                          [{'value': 16.4},\n",
      "                                           {'value': 7.77},\n",
      "                                           {'value': 5.27}],\n",
      "                                          [{'value': 20.29},\n",
      "                                           {'value': 7.99},\n",
      "                                           {'value': 5.38}],\n",
      "                                          [{'value': 19.77},\n",
      "                                           {'value': 9.28},\n",
      "                                           {'value': 5.45}],\n",
      "                                          [{'value': 18.36},\n",
      "                                           {'value': 9.39},\n",
      "                                           {'value': 5.47}],\n",
      "                                          [{'value': 17.79},\n",
      "                                           {'value': 8.13},\n",
      "                                           {'value': 5.37}],\n",
      "                                          [{'value': 6.11},\n",
      "                                           {'value': 9.07},\n",
      "                                           {'value': 8.27}],\n",
      "                                          [{'value': 6.4},\n",
      "                                           {'value': 7.72},\n",
      "                                           {'value': 8.29}],\n",
      "                                          [{'value': 7.79},\n",
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      "                                           {'value': 8.35}],\n",
      "                                          [{'value': 8.62},\n",
      "                                           {'value': 8.55},\n",
      "                                           {'value': 8.45}],\n",
      "                                          [{'value': 10.06},\n",
      "                                           {'value': 8.68},\n",
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      "                                          [{'value': 10.81},\n",
      "                                           {'value': 9.84},\n",
      "                                           {'value': 8.32}],\n",
      "                                          [{'value': 12.17},\n",
      "                                           {'value': 9.52},\n",
      "                                           {'value': 8.19}],\n",
      "                                          [{'value': 12.42},\n",
      "                                           {'value': 8.17},\n",
      "                                           {'value': 8.36}],\n",
      "                                          [{'value': 13.74},\n",
      "                                           {'value': 7.57},\n",
      "                                           {'value': 8.26}],\n",
      "                                          [{'value': 14.08},\n",
      "                                           {'value': 6.23},\n",
      "                                           {'value': 8.21}],\n",
      "                                          [{'value': 15.47},\n",
      "                                           {'value': 6.01},\n",
      "                                           {'value': 8.24}],\n",
      "                                          [{'value': 16.29},\n",
      "                                           {'value': 7.13},\n",
      "                                           {'value': 8.26}],\n",
      "                                          [{'value': 20.16},\n",
      "                                           {'value': 6.67},\n",
      "                                           {'value': 8.35}],\n",
      "                                          [{'value': 19.87},\n",
      "                                           {'value': 8.03},\n",
      "                                           {'value': 8.42}],\n",
      "                                          [{'value': 18.5},\n",
      "                                           {'value': 8.38},\n",
      "                                           {'value': 8.45}],\n",
      "                                          [{'value': 17.72},\n",
      "                                           {'value': 7.24},\n",
      "                                           {'value': 8.35}],\n",
      "                                          [{'value': 5.0},\n",
      "                                           {'value': 8.22},\n",
      "                                           {'value': 5.22}],\n",
      "                                          [{'value': 5.99},\n",
      "                                           {'value': 5.71},\n",
      "                                           {'value': 5.21}],\n",
      "                                          [{'value': 8.49},\n",
      "                                           {'value': 5.65},\n",
      "                                           {'value': 5.31}],\n",
      "                                          [{'value': 9.9},\n",
      "                                           {'value': 10.37},\n",
      "                                           {'value': 5.21}],\n",
      "                                          [{'value': 12.58},\n",
      "                                           {'value': 10.26},\n",
      "                                           {'value': 5.0}],\n",
      "                                          [{'value': 13.72},\n",
      "                                           {'value': 5.64},\n",
      "                                           {'value': 5.19}],\n",
      "                                          [{'value': 16.34},\n",
      "                                           {'value': 5.6},\n",
      "                                           {'value': 5.32}],\n",
      "                                          [{'value': 21.36},\n",
      "                                           {'value': 7.82},\n",
      "                                           {'value': 5.41}],\n",
      "                                          [{'value': 20.41},\n",
      "                                           {'value': 10.14},\n",
      "                                           {'value': 5.58}],\n",
      "                                          [{'value': 17.81},\n",
      "                                           {'value': 10.33},\n",
      "                                           {'value': 5.45}],\n",
      "                                          [{'value': 5.14},\n",
      "                                           {'value': 9.55},\n",
      "                                           {'value': 8.26}],\n",
      "                                          [{'value': 5.68},\n",
      "                                           {'value': 6.91},\n",
      "                                           {'value': 8.24}],\n",
      "                                          [{'value': 8.13},\n",
      "                                           {'value': 6.41},\n",
      "                                           {'value': 8.33}],\n",
      "                                          [{'value': 10.34},\n",
      "                                           {'value': 10.82},\n",
      "                                           {'value': 8.23}],\n",
      "                                          [{'value': 12.96},\n",
      "                                           {'value': 10.25},\n",
      "                                           {'value': 8.01}],\n",
      "                                          [{'value': 13.28},\n",
      "                                           {'value': 5.5},\n",
      "                                           {'value': 8.19}],\n",
      "                                          [{'value': 15.85},\n",
      "                                           {'value': 5.0},\n",
      "                                           {'value': 8.31}],\n",
      "                                          [{'value': 21.18},\n",
      "                                           {'value': 6.32},\n",
      "                                           {'value': 8.37}],\n",
      "                                          [{'value': 20.65},\n",
      "                                           {'value': 8.77},\n",
      "                                           {'value': 8.55}],\n",
      "                                          [{'value': 18.12},\n",
      "                                           {'value': 9.41},\n",
      "                                           {'value': 8.44}],\n",
      "                                          [{'value': 7.35},\n",
      "                                           {'value': 9.04},\n",
      "                                           {'value': 5.37}],\n",
      "                                          [{'value': 11.16},\n",
      "                                           {'value': 6.95},\n",
      "                                           {'value': 5.57}],\n",
      "                                          [{'value': 15.09},\n",
      "                                           {'value': 8.92},\n",
      "                                           {'value': 5.28}],\n",
      "                                          [{'value': 18.97},\n",
      "                                           {'value': 6.87},\n",
      "                                           {'value': 5.31}],\n",
      "                                          [{'value': 7.6},\n",
      "                                           {'value': 9.95},\n",
      "                                           {'value': 8.4}],\n",
      "                                          [{'value': 10.99},\n",
      "                                           {'value': 7.23},\n",
      "                                           {'value': 8.58}],\n",
      "                                          [{'value': 15.2},\n",
      "                                           {'value': 8.49},\n",
      "                                           {'value': 8.28}],\n",
      "                                          [{'value': 18.67},\n",
      "                                           {'value': 5.8},\n",
      "                                           {'value': 8.28}]]},\n",
      "                             {'conditions': [{'name': 'positions',\n",
      "                                              'vectors': [[{'value': 6.04},\n",
      "                                                           {'value': 7.91},\n",
      "                                                           {'value': 5.23}],\n",
      "                                                          [{'value': 6.56},\n",
      "                                                           {'value': 6.64},\n",
      "                                                           {'value': 5.26}],\n",
      "                                                          [{'value': 7.97},\n",
      "                                                           {'value': 6.61},\n",
      "                                                           {'value': 5.32}],\n",
      "                                                          [{'value': 8.6},\n",
      "                                                           {'value': 7.84},\n",
      "                                                           {'value': 5.43}],\n",
      "                                                          [{'value': 9.99},\n",
      "                                                           {'value': 8.22},\n",
      "                                                           {'value': 5.45}],\n",
      "                                                          [{'value': 10.53},\n",
      "                                                           {'value': 9.49},\n",
      "                                                           {'value': 5.3}],\n",
      "                                                          [{'value': 11.93},\n",
      "                                                           {'value': 9.41},\n",
      "                                                           {'value': 5.18}],\n",
      "                                                          [{'value': 12.41},\n",
      "                                                           {'value': 8.12},\n",
      "                                                           {'value': 5.35}],\n",
      "                                                          [{'value': 13.81},\n",
      "                                                           {'value': 7.76},\n",
      "                                                           {'value': 5.26}],\n",
      "                                                          [{'value': 14.38},\n",
      "                                                           {'value': 6.5},\n",
      "                                                           {'value': 5.21}],\n",
      "                                                          [{'value': 15.79},\n",
      "                                                           {'value': 6.53},\n",
      "                                                           {'value': 5.25}],\n",
      "                                                          [{'value': 16.4},\n",
      "                                                           {'value': 7.77},\n",
      "                                                           {'value': 5.27}],\n",
      "                                                          [{'value': 20.29},\n",
      "                                                           {'value': 7.99},\n",
      "                                                           {'value': 5.38}],\n",
      "                                                          [{'value': 19.77},\n",
      "                                                           {'value': 9.28},\n",
      "                                                           {'value': 5.45}],\n",
      "                                                          [{'value': 18.36},\n",
      "                                                           {'value': 9.39},\n",
      "                                                           {'value': 5.47}],\n",
      "                                                          [{'value': 17.79},\n",
      "                                                           {'value': 8.13},\n",
      "                                                           {'value': 5.37}],\n",
      "                                                          [{'value': 6.11},\n",
      "                                                           {'value': 9.07},\n",
      "                                                           {'value': 8.27}],\n",
      "                                                          [{'value': 6.4},\n",
      "                                                           {'value': 7.72},\n",
      "                                                           {'value': 8.29}],\n",
      "                                                          [{'value': 7.79},\n",
      "                                                           {'value': 7.45},\n",
      "                                                           {'value': 8.35}],\n",
      "                                                          [{'value': 8.62},\n",
      "                                                           {'value': 8.55},\n",
      "                                                           {'value': 8.45}],\n",
      "                                                          [{'value': 10.06},\n",
      "                                                           {'value': 8.68},\n",
      "                                                           {'value': 8.47}],\n",
      "                                                          [{'value': 10.81},\n",
      "                                                           {'value': 9.84},\n",
      "                                                           {'value': 8.32}],\n",
      "                                                          [{'value': 12.17},\n",
      "                                                           {'value': 9.52},\n",
      "                                                           {'value': 8.19}],\n",
      "                                                          [{'value': 12.42},\n",
      "                                                           {'value': 8.17},\n",
      "                                                           {'value': 8.36}],\n",
      "                                                          [{'value': 13.74},\n",
      "                                                           {'value': 7.57},\n",
      "                                                           {'value': 8.26}],\n",
      "                                                          [{'value': 14.08},\n",
      "                                                           {'value': 6.23},\n",
      "                                                           {'value': 8.21}],\n",
      "                                                          [{'value': 15.47},\n",
      "                                                           {'value': 6.01},\n",
      "                                                           {'value': 8.24}],\n",
      "                                                          [{'value': 16.29},\n",
      "                                                           {'value': 7.13},\n",
      "                                                           {'value': 8.26}],\n",
      "                                                          [{'value': 20.16},\n",
      "                                                           {'value': 6.67},\n",
      "                                                           {'value': 8.35}],\n",
      "                                                          [{'value': 19.87},\n",
      "                                                           {'value': 8.03},\n",
      "                                                           {'value': 8.42}],\n",
      "                                                          [{'value': 18.5},\n",
      "                                                           {'value': 8.38},\n",
      "                                                           {'value': 8.45}],\n",
      "                                                          [{'value': 17.72},\n",
      "                                                           {'value': 7.24},\n",
      "                                                           {'value': 8.35}],\n",
      "                                                          [{'value': 5.0},\n",
      "                                                           {'value': 8.22},\n",
      "                                                           {'value': 5.22}],\n",
      "                                                          [{'value': 5.99},\n",
      "                                                           {'value': 5.71},\n",
      "                                                           {'value': 5.21}],\n",
      "                                                          [{'value': 8.49},\n",
      "                                                           {'value': 5.65},\n",
      "                                                           {'value': 5.31}],\n",
      "                                                          [{'value': 9.9},\n",
      "                                                           {'value': 10.37},\n",
      "                                                           {'value': 5.21}],\n",
      "                                                          [{'value': 12.58},\n",
      "                                                           {'value': 10.26},\n",
      "                                                           {'value': 5.0}],\n",
      "                                                          [{'value': 13.72},\n",
      "                                                           {'value': 5.64},\n",
      "                                                           {'value': 5.19}],\n",
      "                                                          [{'value': 16.34},\n",
      "                                                           {'value': 5.6},\n",
      "                                                           {'value': 5.32}],\n",
      "                                                          [{'value': 21.36},\n",
      "                                                           {'value': 7.82},\n",
      "                                                           {'value': 5.41}],\n",
      "                                                          [{'value': 20.41},\n",
      "                                                           {'value': 10.14},\n",
      "                                                           {'value': 5.58}],\n",
      "                                                          [{'value': 17.81},\n",
      "                                                           {'value': 10.33},\n",
      "                                                           {'value': 5.45}],\n",
      "                                                          [{'value': 5.14},\n",
      "                                                           {'value': 9.55},\n",
      "                                                           {'value': 8.26}],\n",
      "                                                          [{'value': 5.68},\n",
      "                                                           {'value': 6.91},\n",
      "                                                           {'value': 8.24}],\n",
      "                                                          [{'value': 8.13},\n",
      "                                                           {'value': 6.41},\n",
      "                                                           {'value': 8.33}],\n",
      "                                                          [{'value': 10.34},\n",
      "                                                           {'value': 10.82},\n",
      "                                                           {'value': 8.23}],\n",
      "                                                          [{'value': 12.96},\n",
      "                                                           {'value': 10.25},\n",
      "                                                           {'value': 8.01}],\n",
      "                                                          [{'value': 13.28},\n",
      "                                                           {'value': 5.5},\n",
      "                                                           {'value': 8.19}],\n",
      "                                                          [{'value': 15.85},\n",
      "                                                           {'value': 5.0},\n",
      "                                                           {'value': 8.31}],\n",
      "                                                          [{'value': 21.18},\n",
      "                                                           {'value': 6.32},\n",
      "                                                           {'value': 8.37}],\n",
      "                                                          [{'value': 20.65},\n",
      "                                                           {'value': 8.77},\n",
      "                                                           {'value': 8.55}],\n",
      "                                                          [{'value': 18.12},\n",
      "                                                           {'value': 9.41},\n",
      "                                                           {'value': 8.44}],\n",
      "                                                          [{'value': 7.35},\n",
      "                                                           {'value': 9.04},\n",
      "                                                           {'value': 5.37}],\n",
      "                                                          [{'value': 11.16},\n",
      "                                                           {'value': 6.95},\n",
      "                                                           {'value': 5.57}],\n",
      "                                                          [{'value': 15.09},\n",
      "                                                           {'value': 8.92},\n",
      "                                                           {'value': 5.28}],\n",
      "                                                          [{'value': 18.97},\n",
      "                                                           {'value': 6.87},\n",
      "                                                           {'value': 5.31}],\n",
      "                                                          [{'value': 7.6},\n",
      "                                                           {'value': 9.95},\n",
      "                                                           {'value': 8.4}],\n",
      "                                                          [{'value': 10.99},\n",
      "                                                           {'value': 7.23},\n",
      "                                                           {'value': 8.58}],\n",
      "                                                          [{'value': 15.2},\n",
      "                                                           {'value': 8.49},\n",
      "                                                           {'value': 8.28}],\n",
      "                                                          [{'value': 18.67},\n",
      "                                                           {'value': 5.8},\n",
      "                                                           {'value': 8.28}]]},\n",
      "                                             {'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Forces',\n",
      "                              'vectors': [[{'value': 0.863256},\n",
      "                                           {'value': 0.086954},\n",
      "                                           {'value': 0.011232}],\n",
      "                                          [{'value': 0.058336},\n",
      "                                           {'value': -0.38005},\n",
      "                                           {'value': -0.407159}],\n",
      "                                          [{'value': 0.369395},\n",
      "                                           {'value': -0.840704},\n",
      "                                           {'value': 0.078283}],\n",
      "                                          [{'value': -0.989989},\n",
      "                                           {'value': 0.115059},\n",
      "                                           {'value': -0.529506}],\n",
      "                                          [{'value': -1.177388},\n",
      "                                           {'value': -0.4077},\n",
      "                                           {'value': -0.234922}],\n",
      "                                          [{'value': 0.206971},\n",
      "                                           {'value': -0.846463},\n",
      "                                           {'value': -0.520037}],\n",
      "                                          [{'value': -0.419666},\n",
      "                                           {'value': 0.061881},\n",
      "                                           {'value': 0.067498}],\n",
      "                                          [{'value': 1.432998},\n",
      "                                           {'value': 0.242094},\n",
      "                                           {'value': -0.94118}],\n",
      "                                          [{'value': 0.207165},\n",
      "                                           {'value': -0.136524},\n",
      "                                           {'value': -0.280707}],\n",
      "                                          [{'value': 0.043085},\n",
      "                                           {'value': 0.513096},\n",
      "                                           {'value': -0.12301}],\n",
      "                                          [{'value': -0.038375},\n",
      "                                           {'value': -1.108488},\n",
      "                                           {'value': -0.329525}],\n",
      "                                          [{'value': -1.238444},\n",
      "                                           {'value': -0.008117},\n",
      "                                           {'value': -0.177893}],\n",
      "                                          [{'value': -1.132169},\n",
      "                                           {'value': 1.310382},\n",
      "                                           {'value': -0.184788}],\n",
      "                                          [{'value': 0.32348},\n",
      "                                           {'value': -0.023265},\n",
      "                                           {'value': 0.11206}],\n",
      "                                          [{'value': 0.547953},\n",
      "                                           {'value': -0.525569},\n",
      "                                           {'value': -0.608435}],\n",
      "                                          [{'value': -0.72414},\n",
      "                                           {'value': 0.039158},\n",
      "                                           {'value': -0.379669}],\n",
      "                                          [{'value': 0.973983},\n",
      "                                           {'value': -0.417712},\n",
      "                                           {'value': 0.600017}],\n",
      "                                          [{'value': 0.257641},\n",
      "                                           {'value': 0.277942},\n",
      "                                           {'value': 0.095813}],\n",
      "                                          [{'value': -0.119324},\n",
      "                                           {'value': -0.93163},\n",
      "                                           {'value': 0.444111}],\n",
      "                                          [{'value': -0.648758},\n",
      "                                           {'value': 0.480501},\n",
      "                                           {'value': 0.07564}],\n",
      "                                          [{'value': -1.421623},\n",
      "                                           {'value': 0.001043},\n",
      "                                           {'value': 0.438738}],\n",
      "                                          [{'value': -0.185929},\n",
      "                                           {'value': -0.663209},\n",
      "                                           {'value': 0.103826}],\n",
      "                                          [{'value': -0.079881},\n",
      "                                           {'value': 0.354541},\n",
      "                                           {'value': 0.767929}],\n",
      "                                          [{'value': 1.725866},\n",
      "                                           {'value': -0.128846},\n",
      "                                           {'value': -0.179765}],\n",
      "                                          [{'value': -0.025553},\n",
      "                                           {'value': -0.119867},\n",
      "                                           {'value': 0.525276}],\n",
      "                                          [{'value': 0.072923},\n",
      "                                           {'value': 0.349377},\n",
      "                                           {'value': 0.527388}],\n",
      "                                          [{'value': -0.153059},\n",
      "                                           {'value': -0.992536},\n",
      "                                           {'value': 0.351901}],\n",
      "                                          [{'value': -1.478067},\n",
      "                                           {'value': -0.048776},\n",
      "                                           {'value': 0.568025}],\n",
      "                                          [{'value': -0.963163},\n",
      "                                           {'value': 1.422391},\n",
      "                                           {'value': 0.338857}],\n",
      "                                          [{'value': 0.381117},\n",
      "                                           {'value': -0.136229},\n",
      "                                           {'value': 0.60701}],\n",
      "                                          [{'value': 0.378182},\n",
      "                                           {'value': -0.434394},\n",
      "                                           {'value': -0.18893}],\n",
      "                                          [{'value': -0.649249},\n",
      "                                           {'value': 0.034309},\n",
      "                                           {'value': 0.142296}],\n",
      "                                          [{'value': 0.073998},\n",
      "                                           {'value': 0.156906},\n",
      "                                           {'value': -0.03658}],\n",
      "                                          [{'value': -0.153496},\n",
      "                                           {'value': 0.182746},\n",
      "                                           {'value': -0.008696}],\n",
      "                                          [{'value': 0.193143},\n",
      "                                           {'value': 0.104435},\n",
      "                                           {'value': 0.007201}],\n",
      "                                          [{'value': 0.10084},\n",
      "                                           {'value': 0.129564},\n",
      "                                           {'value': -0.042539}],\n",
      "                                          [{'value': 0.114153},\n",
      "                                           {'value': 0.070023},\n",
      "                                           {'value': 0.003411}],\n",
      "                                          [{'value': 0.29518},\n",
      "                                           {'value': -0.43871},\n",
      "                                           {'value': 0.010627}],\n",
      "                                          [{'value': 0.329391},\n",
      "                                           {'value': -0.188561},\n",
      "                                           {'value': -0.117654}],\n",
      "                                          [{'value': -0.089627},\n",
      "                                           {'value': -0.680694},\n",
      "                                           {'value': -0.020625}],\n",
      "                                          [{'value': 0.299236},\n",
      "                                           {'value': 0.2895},\n",
      "                                           {'value': -0.106121}],\n",
      "                                          [{'value': -0.031666},\n",
      "                                           {'value': -0.091318},\n",
      "                                           {'value': 0.138207}],\n",
      "                                          [{'value': 0.012084},\n",
      "                                           {'value': 0.219448},\n",
      "                                           {'value': -0.046172}],\n",
      "                                          [{'value': -0.23013},\n",
      "                                           {'value': 0.059022},\n",
      "                                           {'value': -0.031376}],\n",
      "                                          [{'value': 0.203569},\n",
      "                                           {'value': 0.191906},\n",
      "                                           {'value': 0.010944}],\n",
      "                                          [{'value': 0.182022},\n",
      "                                           {'value': -0.039957},\n",
      "                                           {'value': -0.034154}],\n",
      "                                          [{'value': -0.008499},\n",
      "                                           {'value': -0.083097},\n",
      "                                           {'value': 0.014616}],\n",
      "                                          [{'value': 0.16469},\n",
      "                                           {'value': -0.51989},\n",
      "                                           {'value': 0.004421}],\n",
      "                                          [{'value': 0.30964},\n",
      "                                           {'value': -0.295606},\n",
      "                                           {'value': -0.142287}],\n",
      "                                          [{'value': -0.023936},\n",
      "                                           {'value': -0.723566},\n",
      "                                           {'value': -0.028907}],\n",
      "                                          [{'value': 0.24721},\n",
      "                                           {'value': 0.149575},\n",
      "                                           {'value': -0.15134}],\n",
      "                                          [{'value': 0.061727},\n",
      "                                           {'value': -0.388801},\n",
      "                                           {'value': 0.126646}],\n",
      "                                          [{'value': -0.600474},\n",
      "                                           {'value': 0.372887},\n",
      "                                           {'value': -0.61}],\n",
      "                                          [{'value': 0.260705},\n",
      "                                           {'value': 0.739735},\n",
      "                                           {'value': -1.005127}],\n",
      "                                          [{'value': 0.168658},\n",
      "                                           {'value': 1.288811},\n",
      "                                           {'value': -0.856089}],\n",
      "                                          [{'value': 0.832946},\n",
      "                                           {'value': 0.314949},\n",
      "                                           {'value': -0.571667}],\n",
      "                                          [{'value': -0.447386},\n",
      "                                           {'value': 0.802511},\n",
      "                                           {'value': 0.50578}],\n",
      "                                          [{'value': 0.306996},\n",
      "                                           {'value': 0.779622},\n",
      "                                           {'value': 0.857982}],\n",
      "                                          [{'value': 0.419567},\n",
      "                                           {'value': 0.859536},\n",
      "                                           {'value': 0.881659}],\n",
      "                                          [{'value': 0.611884},\n",
      "                                           {'value': -0.399626},\n",
      "                                           {'value': 0.477469}]]},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Density',\n",
      "                              'scalars': [{'value': 0.040651963745469616}],\n",
      "                              'units': 'g/(cm^3)'},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'matrices': [[[{'value': -0.30066},\n",
      "                                             {'value': -0.0966},\n",
      "                                             {'value': -0.03838}],\n",
      "                                            [{'value': -0.0966},\n",
      "                                             {'value': 0.35117},\n",
      "                                             {'value': -0.03328}],\n",
      "                                            [{'value': -0.03838},\n",
      "                                             {'value': -0.03328},\n",
      "                                             {'value': 1.31201}]]],\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Stresses',\n",
      "                              'units': 'kbar'},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Number of atoms',\n",
      "                              'scalars': [{'value': 60}],\n",
      "                              'units': '/unit cell'},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Initial volume',\n",
      "                              'scalars': [{'value': 27000.0}],\n",
      "                              'units': 'Angstrom^3/cell'},\n",
      "                             {'conditions': [{'name': 'XC Functional',\n",
      "                                              'scalars': [{'value': 'PAW_PBE'}]},\n",
      "                                             {'name': 'Cutoff Energy',\n",
      "                                              'scalars': [{'value': 550.0}],\n",
      "                                              'units': 'eV'},\n",
      "                                             {'name': 'k-Points per Reciprocal '\n",
      "                                                      'Atom',\n",
      "                                              'scalars': [{'value': 60.0}]},\n",
      "                                             {'name': 'Pseudopotentials',\n",
      "                                              'vectors': [[{'value': 'C'},\n",
      "                                                           {'value': 'H'},\n",
      "                                                           {'value': 'S'}]]}],\n",
      "                              'dataType': 'COMPUTATIONAL',\n",
      "                              'methods': [{'name': 'Density Functional Theory',\n",
      "                                           'software': [{'name': 'VASP',\n",
      "                                                         'version': '5.3.3'}]}],\n",
      "                              'name': 'Final volume',\n",
      "                              'scalars': [{'value': 27000.0}],\n",
      "                              'units': 'Angstrom^3/cell'}]}}\n"
     ]
    }
   ],
   "source": [
    "# Materials (MDF) metadata (for DFT calculation)\n",
    "dft_mdata = {'group': ['/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/INCAR', '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/OUTCAR', '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/POSCAR'], 'metadata': {'properties': [{'name': 'Converged', 'scalars': [{'value': True}], 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Total Energy', 'scalars': [{'value': -387.69146755}], 'units': 'eV', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Pressure', 'scalars': [{'value': 0.45}], 'units': 'kbar', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Positions', 'vectors': [[{'value': 6.04}, {'value': 7.91}, {'value': 5.23}], [{'value': 6.56}, {'value': 6.64}, {'value': 5.26}], [{'value': 7.97}, {'value': 6.61}, {'value': 5.32}], [{'value': 8.6}, {'value': 7.84}, {'value': 5.43}], [{'value': 9.99}, {'value': 8.22}, {'value': 5.45}], [{'value': 10.53}, {'value': 9.49}, {'value': 5.3}], [{'value': 11.93}, {'value': 9.41}, {'value': 5.18}], [{'value': 12.41}, {'value': 8.12}, {'value': 5.35}], [{'value': 13.81}, {'value': 7.76}, {'value': 5.26}], [{'value': 14.38}, {'value': 6.5}, {'value': 5.21}], [{'value': 15.79}, {'value': 6.53}, {'value': 5.25}], [{'value': 16.4}, {'value': 7.77}, {'value': 5.27}], [{'value': 20.29}, {'value': 7.99}, {'value': 5.38}], [{'value': 19.77}, {'value': 9.28}, {'value': 5.45}], [{'value': 18.36}, {'value': 9.39}, {'value': 5.47}], [{'value': 17.79}, {'value': 8.13}, {'value': 5.37}], [{'value': 6.11}, {'value': 9.07}, {'value': 8.27}], [{'value': 6.4}, {'value': 7.72}, {'value': 8.29}], [{'value': 7.79}, {'value': 7.45}, {'value': 8.35}], [{'value': 8.62}, {'value': 8.55}, {'value': 8.45}], [{'value': 10.06}, {'value': 8.68}, {'value': 8.47}], [{'value': 10.81}, {'value': 9.84}, {'value': 8.32}], [{'value': 12.17}, {'value': 9.52}, {'value': 8.19}], [{'value': 12.42}, {'value': 8.17}, {'value': 8.36}], [{'value': 13.74}, {'value': 7.57}, {'value': 8.26}], [{'value': 14.08}, {'value': 6.23}, {'value': 8.21}], [{'value': 15.47}, {'value': 6.01}, {'value': 8.24}], [{'value': 16.29}, {'value': 7.13}, {'value': 8.26}], [{'value': 20.16}, {'value': 6.67}, {'value': 8.35}], [{'value': 19.87}, {'value': 8.03}, {'value': 8.42}], [{'value': 18.5}, {'value': 8.38}, {'value': 8.45}], [{'value': 17.72}, {'value': 7.24}, {'value': 8.35}], [{'value': 5.0}, {'value': 8.22}, {'value': 5.22}], [{'value': 5.99}, {'value': 5.71}, {'value': 5.21}], [{'value': 8.49}, {'value': 5.65}, {'value': 5.31}], [{'value': 9.9}, {'value': 10.37}, {'value': 5.21}], [{'value': 12.58}, {'value': 10.26}, {'value': 5.0}], [{'value': 13.72}, {'value': 5.64}, {'value': 5.19}], [{'value': 16.34}, {'value': 5.6}, {'value': 5.32}], [{'value': 21.36}, {'value': 7.82}, {'value': 5.41}], [{'value': 20.41}, {'value': 10.14}, {'value': 5.58}], [{'value': 17.81}, {'value': 10.33}, {'value': 5.45}], [{'value': 5.14}, {'value': 9.55}, {'value': 8.26}], [{'value': 5.68}, {'value': 6.91}, {'value': 8.24}], [{'value': 8.13}, {'value': 6.41}, {'value': 8.33}], [{'value': 10.34}, {'value': 10.82}, {'value': 8.23}], [{'value': 12.96}, {'value': 10.25}, {'value': 8.01}], [{'value': 13.28}, {'value': 5.5}, {'value': 8.19}], [{'value': 15.85}, {'value': 5.0}, {'value': 8.31}], [{'value': 21.18}, {'value': 6.32}, {'value': 8.37}], [{'value': 20.65}, {'value': 8.77}, {'value': 8.55}], [{'value': 18.12}, {'value': 9.41}, {'value': 8.44}], [{'value': 7.35}, {'value': 9.04}, {'value': 5.37}], [{'value': 11.16}, {'value': 6.95}, {'value': 5.57}], [{'value': 15.09}, {'value': 8.92}, {'value': 5.28}], [{'value': 18.97}, {'value': 6.87}, {'value': 5.31}], [{'value': 7.6}, {'value': 9.95}, {'value': 8.4}], [{'value': 10.99}, {'value': 7.23}, {'value': 8.58}], [{'value': 15.2}, {'value': 8.49}, {'value': 8.28}], [{'value': 18.67}, {'value': 5.8}, {'value': 8.28}]], 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Forces', 'vectors': [[{'value': 0.863256}, {'value': 0.086954}, {'value': 0.011232}], [{'value': 0.058336}, {'value': -0.38005}, {'value': -0.407159}], [{'value': 0.369395}, {'value': -0.840704}, {'value': 0.078283}], [{'value': -0.989989}, {'value': 0.115059}, {'value': -0.529506}], [{'value': -1.177388}, {'value': -0.4077}, {'value': -0.234922}], [{'value': 0.206971}, {'value': -0.846463}, {'value': -0.520037}], [{'value': -0.419666}, {'value': 0.061881}, {'value': 0.067498}], [{'value': 1.432998}, {'value': 0.242094}, {'value': -0.94118}], [{'value': 0.207165}, {'value': -0.136524}, {'value': -0.280707}], [{'value': 0.043085}, {'value': 0.513096}, {'value': -0.12301}], [{'value': -0.038375}, {'value': -1.108488}, {'value': -0.329525}], [{'value': -1.238444}, {'value': -0.008117}, {'value': -0.177893}], [{'value': -1.132169}, {'value': 1.310382}, {'value': -0.184788}], [{'value': 0.32348}, {'value': -0.023265}, {'value': 0.11206}], [{'value': 0.547953}, {'value': -0.525569}, {'value': -0.608435}], [{'value': -0.72414}, {'value': 0.039158}, {'value': -0.379669}], [{'value': 0.973983}, {'value': -0.417712}, {'value': 0.600017}], [{'value': 0.257641}, {'value': 0.277942}, {'value': 0.095813}], [{'value': -0.119324}, {'value': -0.93163}, {'value': 0.444111}], [{'value': -0.648758}, {'value': 0.480501}, {'value': 0.07564}], [{'value': -1.421623}, {'value': 0.001043}, {'value': 0.438738}], [{'value': -0.185929}, {'value': -0.663209}, {'value': 0.103826}], [{'value': -0.079881}, {'value': 0.354541}, {'value': 0.767929}], [{'value': 1.725866}, {'value': -0.128846}, {'value': -0.179765}], [{'value': -0.025553}, {'value': -0.119867}, {'value': 0.525276}], [{'value': 0.072923}, {'value': 0.349377}, {'value': 0.527388}], [{'value': -0.153059}, {'value': -0.992536}, {'value': 0.351901}], [{'value': -1.478067}, {'value': -0.048776}, {'value': 0.568025}], [{'value': -0.963163}, {'value': 1.422391}, {'value': 0.338857}], [{'value': 0.381117}, {'value': -0.136229}, {'value': 0.60701}], [{'value': 0.378182}, {'value': -0.434394}, {'value': -0.18893}], [{'value': -0.649249}, {'value': 0.034309}, {'value': 0.142296}], [{'value': 0.073998}, {'value': 0.156906}, {'value': -0.03658}], [{'value': -0.153496}, {'value': 0.182746}, {'value': -0.008696}], [{'value': 0.193143}, {'value': 0.104435}, {'value': 0.007201}], [{'value': 0.10084}, {'value': 0.129564}, {'value': -0.042539}], [{'value': 0.114153}, {'value': 0.070023}, {'value': 0.003411}], [{'value': 0.29518}, {'value': -0.43871}, {'value': 0.010627}], [{'value': 0.329391}, {'value': -0.188561}, {'value': -0.117654}], [{'value': -0.089627}, {'value': -0.680694}, {'value': -0.020625}], [{'value': 0.299236}, {'value': 0.2895}, {'value': -0.106121}], [{'value': -0.031666}, {'value': -0.091318}, {'value': 0.138207}], [{'value': 0.012084}, {'value': 0.219448}, {'value': -0.046172}], [{'value': -0.23013}, {'value': 0.059022}, {'value': -0.031376}], [{'value': 0.203569}, {'value': 0.191906}, {'value': 0.010944}], [{'value': 0.182022}, {'value': -0.039957}, {'value': -0.034154}], [{'value': -0.008499}, {'value': -0.083097}, {'value': 0.014616}], [{'value': 0.16469}, {'value': -0.51989}, {'value': 0.004421}], [{'value': 0.30964}, {'value': -0.295606}, {'value': -0.142287}], [{'value': -0.023936}, {'value': -0.723566}, {'value': -0.028907}], [{'value': 0.24721}, {'value': 0.149575}, {'value': -0.15134}], [{'value': 0.061727}, {'value': -0.388801}, {'value': 0.126646}], [{'value': -0.600474}, {'value': 0.372887}, {'value': -0.61}], [{'value': 0.260705}, {'value': 0.739735}, {'value': -1.005127}], [{'value': 0.168658}, {'value': 1.288811}, {'value': -0.856089}], [{'value': 0.832946}, {'value': 0.314949}, {'value': -0.571667}], [{'value': -0.447386}, {'value': 0.802511}, {'value': 0.50578}], [{'value': 0.306996}, {'value': 0.779622}, {'value': 0.857982}], [{'value': 0.419567}, {'value': 0.859536}, {'value': 0.881659}], [{'value': 0.611884}, {'value': -0.399626}, {'value': 0.477469}]], 'conditions': [{'name': 'positions', 'vectors': [[{'value': 6.04}, {'value': 7.91}, {'value': 5.23}], [{'value': 6.56}, {'value': 6.64}, {'value': 5.26}], [{'value': 7.97}, {'value': 6.61}, {'value': 5.32}], [{'value': 8.6}, {'value': 7.84}, {'value': 5.43}], [{'value': 9.99}, {'value': 8.22}, {'value': 5.45}], [{'value': 10.53}, {'value': 9.49}, {'value': 5.3}], [{'value': 11.93}, {'value': 9.41}, {'value': 5.18}], [{'value': 12.41}, {'value': 8.12}, {'value': 5.35}], [{'value': 13.81}, {'value': 7.76}, {'value': 5.26}], [{'value': 14.38}, {'value': 6.5}, {'value': 5.21}], [{'value': 15.79}, {'value': 6.53}, {'value': 5.25}], [{'value': 16.4}, {'value': 7.77}, {'value': 5.27}], [{'value': 20.29}, {'value': 7.99}, {'value': 5.38}], [{'value': 19.77}, {'value': 9.28}, {'value': 5.45}], [{'value': 18.36}, {'value': 9.39}, {'value': 5.47}], [{'value': 17.79}, {'value': 8.13}, {'value': 5.37}], [{'value': 6.11}, {'value': 9.07}, {'value': 8.27}], [{'value': 6.4}, {'value': 7.72}, {'value': 8.29}], [{'value': 7.79}, {'value': 7.45}, {'value': 8.35}], [{'value': 8.62}, {'value': 8.55}, {'value': 8.45}], [{'value': 10.06}, {'value': 8.68}, {'value': 8.47}], [{'value': 10.81}, {'value': 9.84}, {'value': 8.32}], [{'value': 12.17}, {'value': 9.52}, {'value': 8.19}], [{'value': 12.42}, {'value': 8.17}, {'value': 8.36}], [{'value': 13.74}, {'value': 7.57}, {'value': 8.26}], [{'value': 14.08}, {'value': 6.23}, {'value': 8.21}], [{'value': 15.47}, {'value': 6.01}, {'value': 8.24}], [{'value': 16.29}, {'value': 7.13}, {'value': 8.26}], [{'value': 20.16}, {'value': 6.67}, {'value': 8.35}], [{'value': 19.87}, {'value': 8.03}, {'value': 8.42}], [{'value': 18.5}, {'value': 8.38}, {'value': 8.45}], [{'value': 17.72}, {'value': 7.24}, {'value': 8.35}], [{'value': 5.0}, {'value': 8.22}, {'value': 5.22}], [{'value': 5.99}, {'value': 5.71}, {'value': 5.21}], [{'value': 8.49}, {'value': 5.65}, {'value': 5.31}], [{'value': 9.9}, {'value': 10.37}, {'value': 5.21}], [{'value': 12.58}, {'value': 10.26}, {'value': 5.0}], [{'value': 13.72}, {'value': 5.64}, {'value': 5.19}], [{'value': 16.34}, {'value': 5.6}, {'value': 5.32}], [{'value': 21.36}, {'value': 7.82}, {'value': 5.41}], [{'value': 20.41}, {'value': 10.14}, {'value': 5.58}], [{'value': 17.81}, {'value': 10.33}, {'value': 5.45}], [{'value': 5.14}, {'value': 9.55}, {'value': 8.26}], [{'value': 5.68}, {'value': 6.91}, {'value': 8.24}], [{'value': 8.13}, {'value': 6.41}, {'value': 8.33}], [{'value': 10.34}, {'value': 10.82}, {'value': 8.23}], [{'value': 12.96}, {'value': 10.25}, {'value': 8.01}], [{'value': 13.28}, {'value': 5.5}, {'value': 8.19}], [{'value': 15.85}, {'value': 5.0}, {'value': 8.31}], [{'value': 21.18}, {'value': 6.32}, {'value': 8.37}], [{'value': 20.65}, {'value': 8.77}, {'value': 8.55}], [{'value': 18.12}, {'value': 9.41}, {'value': 8.44}], [{'value': 7.35}, {'value': 9.04}, {'value': 5.37}], [{'value': 11.16}, {'value': 6.95}, {'value': 5.57}], [{'value': 15.09}, {'value': 8.92}, {'value': 5.28}], [{'value': 18.97}, {'value': 6.87}, {'value': 5.31}], [{'value': 7.6}, {'value': 9.95}, {'value': 8.4}], [{'value': 10.99}, {'value': 7.23}, {'value': 8.58}], [{'value': 15.2}, {'value': 8.49}, {'value': 8.28}], [{'value': 18.67}, {'value': 5.8}, {'value': 8.28}]]}, {'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Density', 'scalars': [{'value': 0.040651963745469616}], 'units': 'g/(cm^3)', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Stresses', 'matrices': [[[{'value': -0.30066}, {'value': -0.0966}, {'value': -0.03838}], [{'value': -0.0966}, {'value': 0.35117}, {'value': -0.03328}], [{'value': -0.03838}, {'value': -0.03328}, {'value': 1.31201}]]], 'units': 'kbar', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Number of atoms', 'scalars': [{'value': 60}], 'units': '/unit cell', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Initial volume', 'scalars': [{'value': 27000.0}], 'units': 'Angstrom^3/cell', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}, {'name': 'Final volume', 'scalars': [{'value': 27000.0}], 'units': 'Angstrom^3/cell', 'conditions': [{'name': 'XC Functional', 'scalars': [{'value': 'PAW_PBE'}]}, {'name': 'Cutoff Energy', 'scalars': [{'value': 550.0}], 'units': 'eV'}, {'name': 'k-Points per Reciprocal Atom', 'scalars': [{'value': 60.0}]}, {'name': 'Pseudopotentials', 'vectors': [[{'value': 'C'}, {'value': 'H'}, {'value': 'S'}]]}], 'methods': [{'name': 'Density Functional Theory', 'software': [{'name': 'VASP', 'version': '5.3.3'}]}], 'dataType': 'COMPUTATIONAL'}], 'category': 'system.chemical', 'chemicalFormula': 'C32H20S8'}, 'files': {'/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/INCAR': {'size_b': 476, 'extension': None, 'path_type': 'GLOBUS', 'globus_ep': '82f1b5c6-6e9b-11e5-ba47-22000b92c6ec'}, '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/OUTCAR': {'size_b': 2269941, 'extension': None, 'path_type': 'GLOBUS', 'globus_ep': '82f1b5c6-6e9b-11e5-ba47-22000b92c6ec'}, '/thurston_selfassembled_peptide_spectra_v1.1/DFT/MoleculeConfigs/di_30_-10.xyz/POSCAR': {'size_b': 523, 'extension': None, 'path_type': 'GLOBUS', 'globus_ep': '82f1b5c6-6e9b-11e5-ba47-22000b92c6ec'}}}\n",
    "\n",
    "import pprint\n",
    "pprint.pprint(dft_mdata)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 145,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'files': [{'is_gdoc': True,\n",
      "            'mimeType': 'text/plain',\n",
      "            'owner': 'skluzacek@uchicago.edu',\n",
      "            'path': '11s1EWKAdqIgaEC0ksSKunrQq_WgSKyZH6l1yig-lFgA',\n",
      "            'path_type': 'gdrive'}],\n",
      " 'group': ['11s1EWKAdqIgaEC0ksSKunrQq_WgSKyZH6l1yig-lFgA'],\n",
      " 'metadata': {'extract time': 0.46085143089294434,\n",
      "              'keywords': {'balanced': 16,\n",
      "                           'bridges': 16,\n",
      "                           'building': 16,\n",
      "                           'compute': 22,\n",
      "                           'cover': 44,\n",
      "                           'distance': 16,\n",
      "                           'final': 15,\n",
      "                           'increasing': 16,\n",
      "                           'independent': 28,\n",
      "                           'knapsack': 16,\n",
      "                           'longest': 32,\n",
      "                           'matching': 16,\n",
      "                           'partition': 16,\n",
      "                           'paths': 16,\n",
      "                           'practice': 22,\n",
      "                           'programming': 18,\n",
      "                           'shortest': 16,\n",
      "                           'subsequence': 16,\n",
      "                           'substrings': 16,\n",
      "                           'vertex': 32},\n",
      "              'parser': 'text'}}\n"
     ]
    }
   ],
   "source": [
    "gdoc_mdata = {'group': ['11s1EWKAdqIgaEC0ksSKunrQq_WgSKyZH6l1yig-lFgA'], \n",
    "              'files': [{\"path\": '11s1EWKAdqIgaEC0ksSKunrQq_WgSKyZH6l1yig-lFgA', \"path_type\": \"gdrive\", \"is_gdoc\": True, \"mimeType\": \"text/plain\", \"owner\": \"skluzacek@uchicago.edu\"}], \n",
    "              'metadata': {'keywords': \n",
    "                           {'cover': 44, \n",
    "                            'longest': 32, \n",
    "                            'vertex': 32, \n",
    "                            'independent': 28, \n",
    "                            'practice': 22, \n",
    "                            'compute': 22, \n",
    "                            'programming': 18, \n",
    "                            'building': 16, \n",
    "                            'bridges': 16, \n",
    "                            'knapsack': 16, \n",
    "                            'matching': 16, \n",
    "                            'substrings': 16, \n",
    "                            'distance': 16, \n",
    "                            'balanced': 16, \n",
    "                            'partition': 16, \n",
    "                            'shortest': 16, \n",
    "                            'paths': 16, \n",
    "                            'increasing': 16, \n",
    "                            'subsequence': 16, \n",
    "                            'final': 15}, \n",
    "                           'extract time': 0.46085143089294434, \n",
    "                           'parser': 'text'}}\n",
    "\n",
    "import pprint\n",
    "pprint.pprint(gdoc_mdata)\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python (box_covid)",
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   "name": "box_covid"
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   "codemirror_mode": {
    "name": "ipython",
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