├── .gitignore ├── LICENSE ├── README.md └── materials_datasets ├── example_descriptors.ipynb ├── example_icsd.ipynb ├── example_mp.ipynb ├── example_mp_vs_icsd.ipynb ├── example_pca.ipynb ├── icsd ├── augment.py └── download.py ├── mp ├── citrine_to_df.py ├── download.py └── subset_ids.csv ├── oqmd └── download.py └── ptable ├── build.py ├── imat ├── README_imat.txt ├── atomic_radius.csv ├── cohesive_energy.csv ├── electron_affinity.csv ├── electron_binding_energy.csv ├── electronegativity.csv ├── ionization_energy.csv └── valence.csv ├── magp ├── README_magpie.txt ├── T_boil.csv ├── T_melt.csv ├── atomic_masses.csv ├── atomic_volume.csv ├── cohesive_energy.csv ├── column.csv ├── covalent_radius.csv ├── density.csv ├── electron_affinity.csv ├── electronegativity.csv ├── magnetic_moment.csv ├── polarizability.csv ├── row.csv ├── unfilled.csv ├── unfilled_d.csv ├── unfilled_f.csv ├── valence.csv ├── valence_d.csv ├── valence_f.csv ├── valence_p.csv └── valence_s.csv ├── ptable.csv └── wiki ├── README_wiki.txt └── valence.csv /.gitignore: -------------------------------------------------------------------------------- 1 | *.pkl 2 | *.parquet 3 | *.feather 4 | *.pdf 5 | *.png 6 | .ipynb_checkpoints 7 | materials_datasets/icsd/icsd*.csv 8 | materials_datasets/icsd/icsd*.zip 9 | materials_datasets/icsd/icsd_credentials.json 10 | materials_datasets/oqmd/oqmd*.csv 11 | materials_datasets/oqmd/oqmd*.zip 12 | materials_datasets/mp/mp*.zip 13 | materials_datasets/mp/citrine_MP_ICSD_compounds_PIFs.json 14 | materials_datasets/mp/api_key.json 15 | env -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | Copyright 2020 Simon Verret 2 | 3 | Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: 4 | 5 | The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. 6 | 7 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Materials Data API Scripts 2 | 3 | This repository contains python scripts and Jupyter notebooks to download and analyse the data from: 4 | - Materials project (MP) 5 | - Open quantum materials database (OQMD) 6 | - Inorganic crystal structure database (ICSD) 7 | 8 | A periodic table combining data from `mendeleev`, `ase`, `pymatgen` and other custom descriptors is provided. 9 | 10 | #### Content of this Readme 11 | - [Requirements](#requirements) 12 | - [Materials Project (MP)](#materials-project-mp) 13 | - [Inorganic crystal structure database (ICSD)](#inorganic-crystal-structure-database-icsd) 14 | - [Open quantum materials database (OQMD)](#open-quantum-materials-database-oqmd) 15 | - [Periodic table](#periodic-table) 16 | - [References](#references) 17 | 18 | ## Requirements 19 | 20 | The download scripts require 21 | 22 | pip install requests 23 | pip install pandas 24 | pip install jupyter 25 | pip install pymatgen 26 | 27 | The notebooks require 28 | 29 | pip install seaborn 30 | pip install sklearn 31 | pip install umap-learn 32 | pip install mendeleev 33 | pip install ase 34 | 35 | Note that the same version of Pandas must be used to save and load the `.pkl` [binary files](https://docs.python.org/3/library/pickle.html), otherwise you will get errors. 36 | 37 | ## Materials Project (MP) 38 | Add your your API key by creating a file `mp/api_key.json` as 39 | 40 | echo '{"api_key":"******************"}' > mp/api_key.json 41 | 42 | Download all MP data with 43 | 44 | python mp/download.py 45 | 46 | A `pandas.DataFrame` object will be saved as `mp/materials_project.pkl`. 47 | 48 | See the `example_mp.ipynb` and `example_pca.ipynb` Jupyter notebooks for usage examples. 49 | 50 | 51 | ## Inorganic crystal structure database (ICSD) 52 | Your ICSD credentials by creating a file `icsd/icsd_credentials.json` as 53 | 54 | echo '{"loginid":"**********","password":"****************"}' > icsd/icsd_credentials.json 55 | 56 | Download all ICSD `cif` strings with 57 | 58 | python icsd/download.py 59 | 60 | A `pandas.DataFrame` object will be saved in binary format in the file `icsd/icsd_cifs.pkl`. Extract information from the `cif` strings it contains with 61 | 62 | python icsd/augment.py 63 | 64 | which will extract new columns : 65 | 66 | - id 67 | - _database_code_ICSD 68 | - _chemical_formula_structural 69 | - _chemical_formula_sum 70 | - _cell_length_a 71 | - _cell_length_b 72 | - _cell_length_c 73 | - _cell_angle_alpha 74 | - _cell_angle_beta 75 | - _cell_angle_gamma 76 | - _cell_volume 77 | 78 | in a new `pandas.DataFrame` saved in `icsd/all_icsd_cifs_augmented.pkl` file. The data is also saved in a `.csv` files `icsd/icsd_formulas_all.csv`, but without the `cif` column. Two additional files are also saved, `icsd_formula_structural_integer.csv` and `icsd_formula_sum_integer.csv` which contain stochiometric compounds only. 79 | 80 | See the `example_icsd.ipynb` Jupyter notebooks for usage examples (along with `example_mp_vs_icsd.ipynb` if you have MP downloaded). 81 | 82 | 83 | ## Open quantum materials database (OQMD) 84 | 85 | Download all of OQMD materials (can take up to a few days) with 86 | 87 | python oqmd/download.py 88 | 89 | A `pandas.DataFrame` object will be saved in binary format in the file `oqmd/oqmd.pkl`. 90 | 91 | 92 | ## Periodic table 93 | 94 | Build the periodic table with 95 | 96 | python ptable/build.py 97 | 98 | A `pandas.DataFrame` object will be saved in binary format in the file `ptable/ptable.pkl`. 99 | 100 | See the `example_descriptors.ipynb` Jupyter notebook for usage examples. 101 | 102 | --- 103 | ## References 104 | ##### Main MP documentation 105 | - https://materialsproject.org/open describes the various ways to acces the data. The present code used the pymatgen wrapper. 106 | ##### Main OQMD documentation: 107 | - http://oqmd.org/static/docs/getting_started.html#setting-up-the-database provides a way to access materials: `qmpy-rester` but it is in `python 2.7`. Reading `qmpy`'s source code helped make the full download script with the `requests` python package to access web ressources. 108 | ##### Main ICSD API documentation: 109 | - https://icsd.fiz-karlsruhe.de/api/ is more of an GUI to the API. You can experiment with it and find what is accessible. The HTML queries can then be [translated](https://curl.trillworks.com) from `curl` to python package to access web ressources. 110 | ##### Resources for REST: 111 | - https://www.smashingmagazine.com/2018/01/understanding-using-rest-api/ 112 | - then get lost and ask yourself how http works: https://medium.com/better-programming/writing-your-own-http-server-introduction-b2f94581268b 113 | - Useful curl to python translation: https://curl.trillworks.com 114 | ##### Unsued resources (kept here for reference): 115 | - data scraping: https://github.com/hegdevinayi/icsd-queryer 116 | - cambridge cristallographic data center: https://www.ccdc.cam.ac.uk/support-and-resources/support/case/?caseid=c344eefa-6b74-e811-91fa-005056975d8a 117 | - AIIDA database importer: https://aiida-core.readthedocs.io/en/stable/import_export/dbimporters/icsd.html. This one is interesting, but it requires an intranet version of the database. 118 | - re3data.org : https://www.re3data.org/repository/r3d100010085 119 | - matminer retreiver for MDF, MPDS, OQMD and MongoDB : https://hackingmaterials.lbl.gov/matminer/matminer.data_retrieval.html# 120 | ##### More databases which could be added to this repository 121 | - MDF: https://materialsdatafacility.org 122 | - MPDS: https://mpds.io/#start 123 | -------------------------------------------------------------------------------- /materials_datasets/example_icsd.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "# Exploration of the ICSD database\n", 8 | "\n", 9 | "Load the ICSD dataset as a `pandas.DataFrame`, which is saved when running the `icsd/download.py` and then `icsd/augment.py` script (see `README.md` for directions)" 10 | ] 11 | }, 12 | { 13 | "cell_type": 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os.path.join(\"icsd\",\"all_icsd_cifs_augmented.pkl\")\n", 43 | "icsdf = pd.read_pickle(ICSD_AUG_PKL)\n", 44 | "icsdf" 45 | ] 46 | }, 47 | { 48 | "cell_type": "markdown", 49 | "metadata": {}, 50 | "source": [ 51 | "## Available columns\n", 52 | "\n", 53 | "ICSD only provides the `cif` files of each materials, more treatment was required to extract other columns. See the `icsd/augment.py` script to see how to obtain more information." 54 | ] 55 | }, 56 | { 57 | "cell_type": "code", 58 | "execution_count": 4, 59 | "metadata": {}, 60 | "outputs": [ 61 | { 62 | "name": "stdout", 63 | "output_type": "stream", 64 | "text": [ 65 | "id\n", 66 | "cif\n", 67 | "_database_code_ICSD\n", 68 | "_chemical_formula_structural\n", 69 | "_chemical_formula_sum\n", 70 | "_cell_length_a\n", 71 | "_cell_length_b\n", 72 | "_cell_length_c\n", 73 | "_cell_angle_alpha\n", 74 | "_cell_angle_beta\n", 75 | "_cell_angle_gamma\n", 76 | "_cell_volume\n" 77 | ] 78 | } 79 | ], 80 | "source": [ 81 | "for column in list(icsdf.columns): \n", 82 | " print(column)" 83 | ] 84 | }, 85 | { 86 | "cell_type": "markdown", 87 | "metadata": {}, 88 | "source": [ 89 | "## Stochiometric compounds\n", 90 | "\n", 91 | "Looking for decimal points in formulae allows to find stochiometric compounds" 92 | ] 93 | }, 94 | { 95 | "cell_type": "code", 96 | "execution_count": 5, 97 | "metadata": {}, 98 | "outputs": [ 99 | { 100 | "name": "stdout", 101 | "output_type": "stream", 102 | "text": [ 103 | "149798/218839 materials from ICSD have no '.' in their sum formula\n", 104 | "94915/218839 materials from OQMD have no '.' in their structural formula\n" 105 | ] 106 | } 107 | ], 108 | "source": [ 109 | "def fraction_composition(s):\n", 110 | " return not (\".\" in s)\n", 111 | "\n", 112 | "int_sum_icsdf = icsdf.loc[ icsdf['_chemical_formula_sum'].apply(lambda s: not ((\".\" in s) or (\"(\" in s))) ]\n", 113 | "int_struct_icsdf = icsdf.loc[ icsdf['_chemical_formula_structural'].apply(lambda s: not ((\".\" in s) or (\"(\" in s))) ]\n", 114 | "\n", 115 | "print(f\"{len(int_sum_icsdf)}/{len(icsdf)} materials from ICSD have no '.' in their sum formula\")\n", 116 | "print(f\"{len(int_struct_icsdf)}/{len(icsdf)} materials from OQMD have no '.' in their structural formula\")" 117 | ] 118 | }, 119 | { 120 | "cell_type": "markdown", 121 | "metadata": {}, 122 | "source": [ 123 | "## Look for a substring in the cif file\n", 124 | "\n", 125 | "here we attempt to find the magnetic compounds by searching `magneti` string in all the dataset. We find `magnetischen` in the titles of papers and journals." 126 | ] 127 | }, 128 | { 129 | "cell_type": "code", 130 | "execution_count": 30, 131 | "metadata": {}, 132 | "outputs": [ 133 | { 134 | "name": "stdout", 135 | "output_type": "stream", 136 | "text": [ 137 | "20301 contains the string 'magneti'\n", 138 | "found for example:\n", 139 | "Pd1:\t Das Zustandsdiagramm Lithium-Palladium und die magnetischen Eigenschaften der\n", 140 | "Au1:\t Energetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond\n", 141 | "Co1:\t energetic calculations to investigate the hard magnetic phase\n", 142 | "Pr1:\t energetic calculations to investigate the hard magnetic phase\n", 143 | "W1:\t 'Enhancement of the spin transfer torque efficiency in magnetic STM junctions'\n", 144 | "Mo1:\t Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo\n" 145 | ] 146 | } 147 | ], 148 | "source": [ 149 | "substr = \"magneti\"\n", 150 | "icsdf_with_substr = icsdf.loc[icsdf['cif'].apply(lambda cif: substr in cif)]\n", 151 | "nb_substr = len(icsdf_with_substr)\n", 152 | "print(f\"{nb_substr} contains the string '{substr}'\")\n", 153 | "print(\"found for example:\")\n", 154 | "for i in range(6):\n", 155 | " formula = icsdf_with_substr['_chemical_formula_sum'].iloc[i]\n", 156 | " for line in icsdf_with_substr['cif'].iloc[i].split('\\n'):\n", 157 | " if substr in line:\n", 158 | " print(f\"{formula}:\\t {line}\")" 159 | ] 160 | }, 161 | { 162 | "cell_type": "code", 163 | "execution_count": null, 164 | "metadata": {}, 165 | "outputs": [], 166 | "source": [] 167 | } 168 | ], 169 | "metadata": { 170 | "kernelspec": { 171 | "display_name": "Python 3.7.7 64-bit ('env': venv)", 172 | "language": "python", 173 | "name": "python37764bitenvvenva9132766598542fb917bfb905a246a9d" 174 | }, 175 | "language_info": { 176 | "codemirror_mode": { 177 | "name": "ipython", 178 | "version": 3 179 | }, 180 | "file_extension": ".py", 181 | "mimetype": "text/x-python", 182 | "name": "python", 183 | "nbconvert_exporter": "python", 184 | "pygments_lexer": "ipython3", 185 | "version": "3.7.7" 186 | } 187 | }, 188 | "nbformat": 4, 189 | "nbformat_minor": 4 190 | } 191 | -------------------------------------------------------------------------------- /materials_datasets/icsd/augment.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | from pathlib import Path 4 | import re #regular expressions 5 | 6 | import pandas as pd 7 | 8 | HERE = Path(__file__).parent 9 | PARENT = Path(__file__).parent.parent 10 | ORIG_PKL = str(HERE/"all_icsd_cifs.pkl") 11 | AUGMENTED_PKL = str(HERE/"all_icsd_cifs_augmented.pkl") 12 | FORMULA_CSV = str(HERE/"icsd_all_formulas.csv") 13 | INT_FORMULA_SUM_CSV = str(HERE/"icsd_formula_sum_integer.csv") 14 | INT_FORMULA_STRUCT_CSV = str(HERE/"icsd_formula_structural_integer.csv") 15 | 16 | 17 | def robust_str_split(s): 18 | ''' split a string `s` at its whitespaces without breaking quoted substrings 19 | from https://stackoverflow.com/questions/79968/split-a-string-by-spaces-preserving-quoted-substrings-in-python 20 | ''' 21 | def strip_quotes(s): 22 | if s and (s[0] == '"' or s[0] == "'") and s[0] == s[-1]: 23 | return s[1:-1] 24 | return s 25 | return [strip_quotes(p).replace('\\"', '"').replace("\\'", "'") \ 26 | for p in re.findall(r'"(?:\\.|[^"])*"|\'(?:\\.|[^\'])*\'|[^\s]+', s)] 27 | 28 | 29 | def find_str_between(left, right, input_str): 30 | ''' isolate the substring between two specified substrings 31 | from: https://stackoverflow.com/questions/3368969/find-string-between-two-substrings 32 | with modification: https://stackoverflow.com/questions/24867342/regex-get-string-between-two-strings-that-has-line-breaks 33 | try it here: https://regex101.com/r/qqbZqh/30 34 | ''' 35 | out = re.search(left+"(.*?)"+right, input_str, flags=re.S) 36 | return out.group(1) 37 | 38 | 39 | def get_cif_field(field_name, cif_str): 40 | value = find_str_between(field_name, "\n_", cif_str) 41 | value = value.replace(" ","") 42 | value = value.replace("loop_","") 43 | value = value.replace("\n","") 44 | return value 45 | 46 | 47 | def get_cif_formula_field(field_name, cif_str): 48 | value = get_cif_field(field_name, cif_str) 49 | value = value.replace(";","") 50 | value = value.replace("'","") 51 | return value 52 | 53 | 54 | def get_cif_float_field(field_name, cif_str): 55 | return float(get_cif_field(field_name, cif_str)) 56 | 57 | 58 | def extract_cif_columns(df): 59 | field_list = [ 60 | "_database_code_ICSD", 61 | ] 62 | formula_list = [ 63 | "_chemical_formula_structural", 64 | "_chemical_formula_sum", 65 | ] 66 | float_list = [ 67 | "_cell_length_a", 68 | "_cell_length_b", 69 | "_cell_length_c", 70 | "_cell_angle_alpha", 71 | "_cell_angle_beta", 72 | "_cell_angle_gamma", 73 | "_cell_volume" 74 | ] 75 | for field in field_list: 76 | tmp_function = lambda s: get_cif_field(field, s) 77 | df[field] = df['cif'].apply(tmp_function) 78 | 79 | for field in formula_list: 80 | tmp_function = lambda s: get_cif_formula_field(field, s) 81 | df[field] = df['cif'].apply(tmp_function) 82 | 83 | for field in float_list: 84 | tmp_function = lambda s: get_cif_float_field(field, s) 85 | df[field] = df['cif'].apply(tmp_function) 86 | return df 87 | 88 | 89 | def fraction_composition(s): 90 | return not (("." in s) or ("(" in s)) 91 | 92 | 93 | if __name__=="__main__": 94 | orig_df = pd.read_pickle(ORIG_PKL) 95 | 96 | icsd_df = extract_cif_columns(orig_df) 97 | icsd_df.to_pickle(AUGMENTED_PKL) 98 | 99 | icsd_df_no_cif = icsd_df.drop(columns=['cif']) 100 | icsd_df_no_cif.to_csv(FORMULA_CSV) 101 | 102 | icsd_df_formulas_sum_int = icsd_df_no_cif.loc[icsd_df['_chemical_formula_sum'].apply(fraction_composition)] 103 | icsd_df_formulas_sum_int.to_csv(INT_FORMULA_SUM_CSV) 104 | 105 | icsd_df_formulas_struct_int = icsd_df_no_cif.loc[icsd_df['_chemical_formula_structural'].apply(fraction_composition)] 106 | icsd_df_formulas_struct_int.to_csv(INT_FORMULA_STRUCT_CSV) 107 | -------------------------------------------------------------------------------- /materials_datasets/icsd/download.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | import json 4 | from pathlib import Path 5 | import requests 6 | import pandas as pd 7 | import urllib.parse 8 | import xml.etree.ElementTree as ET 9 | import datetime 10 | 11 | today = datetime.date.today() 12 | YEAR = today.year 13 | 14 | HERE = Path(__file__).parent 15 | ICSD_PKL = str(HERE/"icsd_cifs.pkl") 16 | ICSD_CREDENTIALS_JSON = str(HERE/"icsd_credentials.json") 17 | 18 | 19 | class ICSD_Session(): 20 | def __init__(self, loginid, password): 21 | self.address = "https://icsd.fiz-karlsruhe.de/ws" 22 | self.loginid = loginid 23 | self.password = password 24 | self.session = requests.Session() 25 | self.login_token = self.login() # sets self.login_token 26 | self.CIF_LIMIT = 1000 27 | 28 | def __enter__(self): 29 | return self 30 | 31 | def __exit__(self, exc_type, exc_value, traceback): 32 | self.close() 33 | 34 | def close(self): 35 | self.logout() 36 | self.session.close() 37 | 38 | def login(self, verbose=True): 39 | login_response = self.session.post( 40 | url=self.address+"/auth/login", 41 | data={ 42 | 'loginid': self.loginid, 43 | 'password': self.password, 44 | }, 45 | headers={ 46 | 'accept': 'text/plain', 47 | 'Content-Type': 'application/x-www-form-urlencoded', 48 | }, 49 | ) 50 | 51 | if login_response.text != "Authentication successful": 52 | raise ConnectionError(login_response.headers) 53 | 54 | self.login_token = login_response.headers['ICSD-Auth-Token'] 55 | if verbose: 56 | print(f"logged in ICSD (token={self.login_token})") 57 | return self.login_token 58 | 59 | def logout(self, verbose=True): 60 | logout_response = self.session.get( 61 | url=self.address+"/auth/logout", 62 | headers={'ICSD-Auth-Token': self.login_token} 63 | ) 64 | 65 | if logout_response.text != "Logout successful": 66 | raise ConnectionError(logout_response.text) 67 | if verbose: 68 | print(f"logged out ICSD (token={self.login_token})") 69 | 70 | def reconnect(self): 71 | self.logout(verbose=False) 72 | self.session.close() 73 | self.session = requests.Session() 74 | self.login(verbose=False) 75 | 76 | def raw_query(self, query_string, query_headers, **kwargs): 77 | query_headers['ICSD-Auth-Token'] = self.login_token 78 | query_response = self.session.get( 79 | url=self.address+query_string, 80 | headers=query_headers, 81 | **kwargs 82 | ) 83 | return query_response 84 | 85 | def query_ids(self, search_string): 86 | query_string = "/search/expert?query=" 87 | query_string += urllib.parse.quote(search_string) 88 | query_headers = {'accept': 'application/xml'} 89 | 90 | query_results = self.raw_query(query_string, query_headers) 91 | response_xml_tree = ET.fromstring(query_results.text) 92 | if response_xml_tree[0].text is not None: 93 | list_of_ids = response_xml_tree[0].text.split() 94 | else: 95 | list_of_ids = [] 96 | return list_of_ids 97 | 98 | def query_cifs(self, list_of_ids): 99 | query_string = "/cif/multiple?" 100 | for icsd_id in list_of_ids: 101 | query_string += f"idnum={icsd_id}&" 102 | # TODO: windowsclient=true 103 | query_string += "celltype=standardized&windowsclient=false&filetype=cif" 104 | query_headers = {'accept': 'application/cif'} 105 | 106 | query_results = self.raw_query(query_string, query_headers) 107 | separator = f"\n#(C) {YEAR} by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.\n" 108 | list_of_cifs = query_results.text.split(separator)[1:] # the first entry is blank 109 | return list_of_cifs 110 | 111 | def safe_query_cifs(self, list_of_ids): 112 | queue = list_of_ids 113 | if len(queue) < self.CIF_LIMIT: 114 | list_of_cifs = self.query_cifs(queue) 115 | else: 116 | n_connect = len(queue)//self.CIF_LIMIT+1 117 | i = 1 118 | list_of_cifs = [] 119 | while queue: 120 | to_query = queue[:self.CIF_LIMIT] 121 | queue = queue[self.CIF_LIMIT:] 122 | list_of_cifs.extend(self.query_cifs(to_query)) 123 | self.reconnect() 124 | print(f" reconnect {i}/{n_connect} token:{self.login_token}") 125 | i += 1 126 | 127 | return list_of_cifs 128 | 129 | 130 | def download_all(loginid, password, saved_file, min_N=1, max_N=22): 131 | with ICSD_Session(loginid, password) as icsd: 132 | id_list = [] 133 | cif_list = [] 134 | for N in range(min_N, max_N+1): 135 | print(f"materials with {N} elements") 136 | id_list.extend(icsd.query_ids(f"NUMBEROFELEMENTS: {N}")) 137 | print(f"received {len(id_list)} ids") 138 | print("querying cifs") 139 | cif_list.extend(icsd.safe_query_cifs(id_list)) 140 | print(f"received {len(cif_list)}/{len(id_list)} cif strings") 141 | 142 | icsd_dataframe = pd.DataFrame() 143 | icsd_dataframe['id'] = id_list 144 | icsd_dataframe['cif'] = cif_list 145 | icsd_dataframe.to_pickle(saved_file) 146 | 147 | 148 | if __name__ == "__main__": 149 | with open(ICSD_CREDENTIALS_JSON, "r") as f: 150 | credentials = json.load(f) 151 | usrname = credentials["loginid"] 152 | passwrd = credentials["password"] 153 | download_all(usrname, passwrd, ICSD_PKL) 154 | 155 | -------------------------------------------------------------------------------- /materials_datasets/mp/citrine_to_df.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | import pandas as pd 4 | from pathlib import Path ## for os-agnostic paths 5 | 6 | HERE = Path(__file__).parent 7 | CITRINE_MP_JSON = str(HERE/"citrine_MP_ICSD_compounds_PIFs.json") 8 | CITRINE_MP_PKL = str(HERE/"citrine_mp.pkl") 9 | 10 | def unfold_ids(ids_list): 11 | return pd.Series({id_dict['name']:id_dict['value'] for id_dict in ids_list}) 12 | 13 | def unfold_properties(prop_list): 14 | return pd.Series({prop['name']:prop['scalars'] for prop in prop_list}) 15 | 16 | def main(): 17 | print("reading PIF file") 18 | citrine_mp_df = pd.read_json(CITRINE_MP_JSON) 19 | print("unfolding ids") 20 | citrine_mp_df = citrine_mp_df.merge( 21 | citrine_mp_df["ids"].apply(unfold_ids), 22 | left_index=True, 23 | right_index=True 24 | ) 25 | 26 | print("unfolding properties") 27 | citrine_mp_df = citrine_mp_df.merge( 28 | citrine_mp_df["properties"].apply(unfold_properties), 29 | left_index=True, 30 | right_index=True 31 | ) 32 | print("saving") 33 | citrine_mp_df.pop("ids") 34 | citrine_mp_df.pop("properties") 35 | citrine_mp_df.pop("tags") 36 | citrine_mp_df.pop("references") 37 | citrine_mp_df.to_pickle(CITRINE_MP_PKL) 38 | print("done") 39 | 40 | if __name__ == "__main__": 41 | main() 42 | -------------------------------------------------------------------------------- /materials_datasets/mp/download.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | from pymatgen.ext.matproj import MPRester ## to access MP database 4 | import pandas as pd ## provides a fast spreadsheet object (DataFrame) 5 | from pathlib import Path ## for os-agnostic paths 6 | from copy import deepcopy 7 | import numpy as np 8 | import json 9 | 10 | 11 | HERE = Path(__file__).parent 12 | MATERIALS_PROJECT_PKL = str(HERE/"materials_project.pkl") 13 | API_KEY_JSON = str(HERE/"api_key.json") 14 | 15 | 16 | # available properties and description are hard to find, see: 17 | # https://github.com/materialsproject/mapidoc/tree/master/materials 18 | # https://materialsproject.org/docs/api 19 | # For some reason `print(MPRester.supported_properties)` and 20 | # `print(MPRester.supported_task_properties)` are incomplete. Below is a list of 21 | # everything found so far. the commented properties caused problem when exporting 22 | # to parquet so we excludeed them (gain in speed). If you choose to restore them 23 | # you might need to change the chunk_size value. 24 | ALL_KNOWN_PROPERTIES = [ 25 | "material_id", # str 26 | "anonymous_formula", # dict 27 | "band_gap", # float # The calculated band gap 28 | "band_structure", # The calculated "line mode" band structure (along selected symmetry lines -- aka "branches", e.g. \Gamma to Z -- in the Brillouin zone) in the pymatgen json representation 29 | "bandstructure_uniform", # The calculated uniform band structure in the pymatgen json representation 30 | "blessed_tasks", # dict 31 | "bond_valence", 32 | "chemsys", # str 33 | "cif", # str # A string containing the structure in the CIF format. 34 | # "cifs", # dict 35 | "created_at", # str 36 | "delta_volume", 37 | "density", # float # Final relaxed density of the material 38 | "diel", # Dielectric properties. Contains a tensor (one each for total and electronic contribution) and derived properties, e.g. dielectric constant, refractive index, and recognized potential for ferroelectricity. 39 | "doi", 40 | "doi_bibtex", 41 | "dos", # The calculated density of states in the pymatgen json representation 42 | "e_above_hull", # int # Calculated energy above convex hull for structure. Please see Phase Diagram Manual for the interpretation of this quantity. 43 | "efermi", # float 44 | "elasticity", # Mechanical properties in the elastic limit. Contains the full elastic tensor as well as derived properties, e.g. Poisson ratio and bulk (K) and shear (G) moduli. Consult our hierarchical documentation for the particular names of sub-keys. 45 | # "elasticity_third_order", 46 | "elements", # list # A array of the elements in the material 47 | "encut", # int 48 | "energy", # float # Calculated vasp energy for structure 49 | "energy_per_atom", # float # Calculated vasp energy normalized to per atom in the unit cell 50 | "entry", # This is a special property that returns a pymatgen ComputedEntry in the json representation. ComputedEntries are the basic unit for many structural and thermodynamic analyses in the pymatgen code base. 51 | "exp", # dict 52 | "final_energy", # float 53 | "final_energy_per_atom", # float 54 | "formation_energy_per_atom", # float # Calculated formation energy from the elements normalized to per atom in the unit cell 55 | "formula_anonymous", # str 56 | "full_formula", # str 57 | "has", # list 58 | "has_bandstructure", # bool 59 | # "hubbards", # dict # An array of Hubbard U values, where applicable. 60 | "icsd_ids", # list # List of Inorganic Crystal Structure Database (ICSD) ids for structures that have been deemed to be structurally similar to this material based on pymatgen's StructureMatcher algorithm, if any. 61 | # "initial_structure", # pymatgen.core.structure.Structure # The initial input structure for the calculation in the pymatgen json representation (see later section). 62 | # "input", # dict 63 | "is_compatible", # bool # Whether this calculation is considered compatible under the GGA/GGA+U mixing scheme. 64 | "is_hubbard", # bool # A boolean indicating whether the structure was calculated using the Hubbard U extension to DFT 65 | "is_ordered", # bool 66 | "last_updated", # str 67 | "magnetic_type", # str 68 | "magnetism", # dict 69 | "nelements", # int # The number of elements in the material 70 | "nkpts", 71 | "nsites", # int # Number of sites in the unit cell 72 | "ntask_ids", # int 73 | "original_task_id", # str 74 | "oxide_type", # str 75 | "pf_ids", # list 76 | # "piezo", # Piezoelectric properties. Contains a tensor and derived properties. Again, consult our repository for the names of sub-keys. 77 | "pretty_formula", # A nice formula where the element amounts are normalized 78 | "pseudo_potential", # dict 79 | "reduced_cell_formula", # dict 80 | "run_type", # str 81 | # "snl", ## causes ModuleNotFoundError: No module named 'pybtex' 82 | # "snl_final", ## causes ModuleNotFoundError: No module named 'pybtex' 83 | "spacegroup", # dict # An associative array containing basic space group information. 84 | # "structure", # pymatgen.core.structure.Structure # An alias for final_structure. # The final relaxed structure in the pymatgen json representation (see later section). 85 | "task_id", # str 86 | "task_ids", # list 87 | "total_magnetization", # float # total magnetic moment of the unit cell 88 | "unit_cell_formula", # dict # The full explicit formula for the unit cell 89 | "volume", # float # Final relaxed volume of the material 90 | "warnings", # list 91 | # "xrd", # dict 92 | ] 93 | 94 | 95 | def download_all_materials_project( 96 | apikey, 97 | min_nelements=1, 98 | max_nelements=10, 99 | max_nsites=500, 100 | nsites_step=500, 101 | chunk_size=5000, 102 | properties=ALL_KNOWN_PROPERTIES, 103 | ): 104 | """ Download all data from the materials project and returns a list of 105 | dictionnary. 106 | 107 | Only 124 331 out of 124 515 materials claimed on the website are obtainable. 108 | the database is downloaded by a sequence of queries, each one is for a given 109 | number of elements in the materials and then number of sites. Queries are 110 | broken into chunks to prevent exceeding the limit size allowed. 111 | 112 | Parameters: 113 | - max_nelements: the maximum value of nelements used in query loop 114 | - max_nsites: the maximum value of nsites used for each nvalues 115 | - nsites_step: number of different value taken by nsites in each queries 116 | - chunk_size: size to break queries 117 | - properties: the properties to be downloaded (affect the size of queries) 118 | some properties are dictionnary themselves and may require to be unrolled 119 | (magnetism as an example in the source file of this function) 120 | 121 | """ 122 | rester = MPRester(apikey) 123 | list_of_dict = [] 124 | print("downloading items (multiple queries required)") 125 | for nelements in range(min_nelements, max_nelements+1): 126 | for nsites in range(1, max_nsites, nsites_step+1): 127 | query = rester.query( 128 | criteria= { 129 | "nelements": nelements, 130 | "nsites": { 131 | "$gt": nsites, 132 | "$lt": nsites+nsites_step+1, 133 | } 134 | }, 135 | properties=properties, 136 | chunk_size=chunk_size, 137 | ) 138 | list_of_dict.extend(query) 139 | return list_of_dict 140 | 141 | 142 | def unfold_magnetism(mp_list): 143 | mp_list = deepcopy(mp_list) 144 | new_list = [] 145 | print("unfolding magnetism") 146 | for mat in mp_list: 147 | try: 148 | magnetism = mat.pop('magnetism') 149 | magnetism['num_magnetic_sites'] = int(magnetism.pop('num_magnetic_sites')) # str to int 150 | magnetism['true_total_magnetization'] = magnetism.pop('total_magnetization') # different from mp's "total magnetisation" which is the total magnetisation per formula 151 | mat.update(magnetism) 152 | new_list.append(mat) 153 | except KeyError: 154 | pass 155 | return mp_list 156 | 157 | 158 | def main(): 159 | with open(API_KEY_JSON, "r") as f: 160 | api_key = json.load(f)["api_key"] 161 | mp_list = download_all_materials_project(api_key) 162 | mp_list_w_mag = unfold_magnetism(mp_list) 163 | df = pd.DataFrame(mp_list_w_mag) 164 | try: df['efermi'] = df['efermi'].replace('None', np.nan ) # bug: string "None" instead of NoneType None 165 | except KeyError: pass 166 | print("saving") 167 | df.to_pickle(MATERIALS_PROJECT_PKL) 168 | print(f"{len(df)} materials saved") 169 | 170 | 171 | if __name__ == "__main__": 172 | main() 173 | -------------------------------------------------------------------------------- /materials_datasets/oqmd/download.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | import time 4 | import json 5 | from pathlib import Path 6 | from concurrent.futures import ThreadPoolExecutor, as_completed 7 | import asyncio 8 | 9 | import requests 10 | import pandas as pd 11 | 12 | HERE = Path(__file__).parent 13 | OQMD_PKL = str(HERE / "oqmd.pkl") 14 | 15 | 16 | class OQMD_multi_session: 17 | def __init__( 18 | self, 19 | use_optimade=True, 20 | limit_per_page=100, 21 | stop_at=637644, 22 | start_at=0, 23 | max_connections=8, 24 | ): 25 | if use_optimade: 26 | self.address = "http://oqmd.org/optimade/structures?" # for optimade API 27 | else: 28 | self.address = "http://oqmd.org/oqmdapi/entry?" # for official oqmd API (slower, max 100 items, and column names are different) 29 | if limit_per_page > 100: 30 | limit_per_page = 100 31 | 32 | self.limit_per_page = limit_per_page # tested above 100 without speed gain 33 | self.stop_at = stop_at 34 | self.start_at = start_at 35 | 36 | self.n_materials = (stop_at - start_at) 37 | self.n_urls = self.n_materials // self.limit_per_page # total in OQMD // limit_per_page 38 | if self.n_materials % self.limit_per_page != 0: 39 | self.n_urls += 1 40 | 41 | self.max_connections = min(max_connections, self.n_urls) # tested above 8 without speed gain 42 | 43 | def get_urls(self): 44 | url = self.address + f"&natom=<100&limit={self.limit_per_page}" 45 | urls = [ 46 | url + f"&offset={self.limit_per_page*i + self.start_at}" 47 | for i in range(self.n_urls) 48 | ] 49 | 50 | print(f"materials {self.start_at} to {self.stop_at} in {len(urls)} queries") 51 | print(f" {urls[0]}\n {urls[1]}\n ...and so on") 52 | return urls 53 | 54 | def single_query(self, url): 55 | return requests.get(url, params=None, verify=True) 56 | 57 | def parrallel_queries(self, urls): 58 | print(f"using {self.max_connections} workers") 59 | with ThreadPoolExecutor(max_workers=self.max_connections) as executor: 60 | future_to_url = { 61 | executor.submit(self.single_query, url): url for url in urls 62 | } 63 | for future in as_completed(future_to_url): 64 | url = future_to_url[future] 65 | try: 66 | yield future.result() # response 67 | except Exception as exc: 68 | print(f"{url} caused exception: {exc}") 69 | 70 | def download_all(self): 71 | urls = self.get_urls() 72 | start = time.time() 73 | 74 | response_list = [] 75 | for i, response in enumerate(self.parrallel_queries(urls)): 76 | response_list.extend(json.loads(response.text)["data"]) 77 | print( 78 | f"completed request {i+1}/{len(urls)} in {time.time()-start:.2f} s", 79 | end="\r", 80 | ) 81 | print("done.") 82 | 83 | return response_list 84 | 85 | 86 | def fetch(session, url): 87 | with session.get(url, params=None, verify=True, timeout=1000) as response: 88 | if response.status_code != 200: 89 | # print(f"url {url} response: {response.status_code}") 90 | raise ConnectionError(f"url {url} response: {response.status_code}") 91 | fetch.counter += 1 92 | print(f"completed {fetch.counter} in {time.time()-fetch.start:.2f} s", end="\r") 93 | return response 94 | 95 | 96 | fetch.counter = 0 97 | fetch.start = time.time() 98 | 99 | 100 | async def get_data_asynchronous(urls, max_connections=8): 101 | print(f"using {max_connections} workers") 102 | fetch.counter = 0 103 | with ThreadPoolExecutor(max_workers=max_connections) as executor: 104 | with requests.Session() as session: 105 | loop = asyncio.get_event_loop() 106 | tasks = [ 107 | loop.run_in_executor( 108 | executor, fetch, *(session, url) 109 | ) # Allows us to pass in multiple arguments to `fetch` 110 | for url in urls 111 | ] 112 | 113 | response_list = [] 114 | for response in await asyncio.gather(*tasks): 115 | response_list.extend(json.loads(response.text)["data"]) 116 | 117 | return response_list 118 | 119 | 120 | def main(): 121 | asynchronous = True 122 | 123 | start = 0 124 | stop = 637644 125 | per_parts = 400 # the 8 queries required by a 800 per_parts often failed 126 | num_parts = (stop-start)//per_parts 127 | if per_parts%num_parts != 0: 128 | num_parts += 1 129 | 130 | if start != 0: 131 | oqmd_df = pd.read_pickle(OQMD_PKL) 132 | assert len(oqmd_df) == start 133 | else: 134 | oqmd_df = pd.DataFrame() 135 | 136 | for part in range(num_parts): 137 | print(f"\ndownloading part {part} of {num_parts}") 138 | 139 | oqmd = OQMD_multi_session( 140 | start_at=start+part*per_parts, 141 | stop_at=start+(part+1)*per_parts 142 | ) 143 | 144 | max_retries = 6 145 | num_retries = 0 146 | success = False 147 | while not success: 148 | try: 149 | timer_start = time.time() 150 | if asynchronous: 151 | urls = oqmd.get_urls() 152 | maxc = oqmd.max_connections 153 | loop = asyncio.get_event_loop() 154 | future = asyncio.ensure_future(get_data_asynchronous(urls, maxc)) 155 | loop.run_until_complete(future) 156 | list_of_dict = future.result() 157 | else: 158 | list_of_dict = oqmd.download_all() 159 | 160 | timer_end = time.time() 161 | print(f"in {timer_end-timer_start}") 162 | oqmd_df_tmp = oqmd_df.append(list_of_dict, ignore_index=True) 163 | success = True 164 | break 165 | except Exception as exc: 166 | num_retries += 1 167 | if num_retries < max_retries: 168 | print(f"\nERROR : RETRY {num_retries} for part {part} of {num_parts}") 169 | else: 170 | raise exc 171 | 172 | oqmd_df = oqmd_df_tmp 173 | oqmd_df.to_pickle(OQMD_PKL) 174 | 175 | 176 | if __name__ == "__main__": 177 | main() 178 | 179 | -------------------------------------------------------------------------------- /materials_datasets/ptable/build.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | 3 | import warnings 4 | import glob 5 | from pathlib import Path ## for os-agnostic paths 6 | 7 | import pandas as pd 8 | from mendeleev import get_table 9 | from ase import data as ase_data 10 | from pymatgen import Element 11 | 12 | 13 | HERE = Path(__file__).parent 14 | 15 | 16 | def gather_ptable_dataframe(): 17 | df_list = [] 18 | 19 | ## get properties in csv (retrieved from magpie project, imat project, and wikipedia) 20 | all_files = glob.glob(str(HERE/"*"/"*.csv")) 21 | for filename in all_files: 22 | prop = str(Path(filename).stem) 23 | source = str(Path(filename).parent.stem) 24 | name = source + "_" + prop 25 | tmp_df = pd.read_csv(filename, names=[name]) 26 | valid_0_list = [ 27 | "valence", 28 | "valence_s", 29 | "valence_p", 30 | "valence_d", 31 | "valence_f", 32 | "unfilled", 33 | "unfilled_f", 34 | "unfilled_d", 35 | "electron_affinity", 36 | "electronegativity", 37 | "magnetic_moment", 38 | ] 39 | 40 | if not prop in valid_0_list: 41 | tmp_df = tmp_df[name].apply(lambda x: None if x==0 else x) 42 | df_list.append(tmp_df) 43 | 44 | ## get ase magnetic moments 45 | magmom_list = ase_data.ground_state_magnetic_moments 46 | tmp_df = pd.DataFrame(magmom_list, columns=["ase_magnetic_moment"]) 47 | df_list.append(tmp_df) 48 | 49 | # concat in a single dataframe and drop the 0th entry (up to here, 50 | # properties were savec with element 0 as dummy so the index corresponed 51 | # to the atomic number) 52 | external_props = pd.concat(df_list, axis=1).drop(0) 53 | 54 | # concat with mendeleev's ptable (need reindexing with atomic number) 55 | ptable = get_table("elements") 56 | ptable = ptable.set_index('atomic_number', drop=False) 57 | ptable = pd.concat([ptable, external_props], axis=1) 58 | 59 | # add pymatgen properties 60 | ptable["pymg_atomic_radius"] = [Element(x).atomic_radius for x in ptable['symbol']] 61 | with warnings.catch_warnings(): 62 | warnings.simplefilter("ignore") 63 | ptable["pymg_electronegativity"] = [Element(x).X for x in ptable['symbol']] 64 | 65 | # add the first ionization energy from mendeleev 66 | tmp_df = get_table("ionizationenergies") 67 | ptable["ionization_energy"] = tmp_df.loc[tmp_df["degree"] == 1].set_index('atomic_number')['energy'] 68 | 69 | # drop useless columns 70 | ptable = ptable.drop([ 71 | 'annotation', 72 | 'description', 73 | 'discoverers', 74 | 'discovery_location', 75 | 'geochemical_class', 76 | 'goldschmidt_class', 77 | 'uses', 78 | 'sources', 79 | 'name_origin', 80 | ],1) 81 | 82 | # reindex by symbol 83 | ptable = ptable.set_index('symbol') 84 | return ptable 85 | 86 | def save_ptable(): 87 | ptable = gather_ptable_dataframe() 88 | ptable.to_csv("ptable.csv") 89 | ptable.to_pickle("ptable.pkl") 90 | 91 | if __name__ == "__main__": 92 | save_ptable() 93 | 94 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/README_imat.txt: -------------------------------------------------------------------------------- 1 | These datafiles were gathered by intern Marc-Antoine Gauthier. 2 | Most were taken from McGill's IMAT project (Pr. Ong Guo) 3 | 4 | Adomic radius [pm] taken from McGill's IMAT project. Correspond roughly 5 | (complete verification still needed) to Wikipedia's 'covalent radius (single 6 | bond)' data of the 'Atomic radii of the elements (data page)' page. 7 | 8 | Cohesive energy [eV/atom] taken from McGill's IMAT project 9 | Correspond to the values in Kittel's book 10 | 11 | The valence data is different on Wikipedia, in the IMAT project, and in Magpie 12 | In fact, IMAT's atomic valence radius may corresponds to wiki's valence number 13 | 14 | I didn't find the affinity data elsewhere. 15 | 16 | I didn't find the binding energy data elsewhere. 17 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/atomic_radius.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 37 3 | 32 4 | 134 5 | 90 6 | 82 7 | 77 8 | 75 9 | 73 10 | 71 11 | 69 12 | 154 13 | 130 14 | 118 15 | 111 16 | 106 17 | 102 18 | 99 19 | 97 20 | 196 21 | 174 22 | 144 23 | 136 24 | 125 25 | 127 26 | 139 27 | 125 28 | 126 29 | 121 30 | 138 31 | 131 32 | 126 33 | 122 34 | 119 35 | 116 36 | 114 37 | 110 38 | 211 39 | 192 40 | 162 41 | 148 42 | 137 43 | 145 44 | 156 45 | 126 46 | 135 47 | 131 48 | 153 49 | 148 50 | 144 51 | 141 52 | 138 53 | 135 54 | 133 55 | 130 56 | 225 57 | 198 58 | 169 59 | 183 60 | 182 61 | 181 62 | 181 63 | 180 64 | 199 65 | 179 66 | 176 67 | 175 68 | 174 69 | 173 70 | 173 71 | 194 72 | 172 73 | 150 74 | 138 75 | 146 76 | 159 77 | 128 78 | 137 79 | 128 80 | 144 81 | 149 82 | 148 83 | 147 84 | 146 85 | 0 86 | 0 87 | 145 88 | 0 89 | 0 90 | 0 91 | 180 92 | 161 93 | 139 94 | 140 95 | 151 96 | 140 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/cohesive_energy.csv: -------------------------------------------------------------------------------- 1 | 0.0 2 | 0.0 3 | 0.0 4 | 1.63 5 | 3.32 6 | 5.81 7 | 7.37 8 | 4.92 9 | 2.6 10 | 0.84 11 | 0.02 12 | 1.11 13 | 1.51 14 | 3.39 15 | 4.63 16 | 3.43 17 | 2.85 18 | 1.4 19 | 0.08 20 | 0.93 21 | 1.842 22 | 3.9 23 | 4.85 24 | 5.31 25 | 4.1 26 | 0.67 27 | 4.28 28 | 4.39 29 | 4.44 30 | 3.49 31 | 1.35 32 | 2.81 33 | 3.85 34 | 2.96 35 | 2.46 36 | 1.22 37 | 0.116 38 | 0.852 39 | 1.72 40 | 4.37 41 | 6.25 42 | 7.57 43 | 6.82 44 | 6.85 45 | 6.74 46 | 5.75 47 | 3.89 48 | 2.95 49 | 1.16 50 | 2.52 51 | 3.14 52 | 2.75 53 | 2.19 54 | 1.11 55 | 0.16 56 | 0.804 57 | 1.9 58 | 4.47 59 | 4.32 60 | 3.7 61 | 3.4 62 | 0.0 63 | 2.14 64 | 1.86 65 | 4.14 66 | 4.05 67 | 3.04 68 | 3.14 69 | 3.29 70 | 2.42 71 | 1.6 72 | 4.43 73 | 6.44 74 | 8.1 75 | 8.9 76 | 8.03 77 | 8.17 78 | 6.94 79 | 5.84 80 | 3.81 81 | 0.67 82 | 1.88 83 | 2.03 84 | 2.18 85 | 1.5 86 | 0.0 87 | 0.202 88 | 0.0 89 | 1.66 90 | 4.25 91 | 6.2 92 | 0.0 93 | 5.55 94 | 4.73 95 | 3.6 96 | 2.73 97 | 3.99 98 | 0.0 99 | 0.0 100 | 0.0 101 | 0.0 102 | 0.0 103 | 0.0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/electron_affinity.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 73 3 | 0 4 | 60 5 | 0 6 | 27 7 | 154 8 | 7 9 | 141 10 | 328 11 | 0 12 | 53 13 | 0 14 | 43 15 | 134 16 | 72 17 | 200 18 | 349 19 | 0 20 | 48 21 | 2 22 | 18 23 | 8 24 | 51 25 | 64 26 | 0 27 | 16 28 | 64 29 | 112 30 | 118 31 | 0 32 | 29 33 | 119 34 | 78 35 | 195 36 | 325 37 | 0 38 | 47 39 | 5 40 | 30 41 | 41 42 | 86 43 | 72 44 | 53 45 | 101 46 | 110 47 | 54 48 | 126 49 | 0 50 | 29 51 | 107 52 | 103 53 | 190 54 | 295 55 | 0 56 | 46 57 | 14 58 | 48 59 | 50 60 | 50 61 | 50 62 | 50 63 | 50 64 | 50 65 | 50 66 | 50 67 | 50 68 | 50 69 | 50 70 | 50 71 | 50 72 | 50 73 | 0 74 | 31 75 | 79 76 | 15 77 | 106 78 | 151 79 | 205 80 | 223 81 | 0 82 | 19 83 | 35 84 | 91 85 | 183 86 | 270 87 | 0 88 | 47 89 | 10 90 | 34 91 | 34 92 | 34 93 | 34 94 | 34 95 | 34 96 | 34 97 | 34 98 | 34 99 | 34 100 | 34 101 | 34 102 | 34 103 | 34 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/electron_binding_energy.csv: -------------------------------------------------------------------------------- 1 | 0.0 2 | 13.6 3 | 24.6 4 | 54.7 5 | 111.5 6 | 188.0 7 | 284.2 8 | 37.3 9 | 41.6 10 | 696.7 11 | 21.6 12 | 30.8 13 | 49.5 14 | 72.5 15 | 99.4 16 | 135.0 17 | 162.5 18 | 200.0 19 | 15.7 20 | 18.3 21 | 25.4 22 | 28.3 23 | 32.6 24 | 37.2 25 | 42.2 26 | 47.2 27 | 52.7 28 | 58.9 29 | 66.2 30 | 75.1 31 | 10.1 32 | 18.7 33 | 29.2 34 | 41.7 35 | 54.6 36 | 69.0 37 | 14.1 38 | 15.3 39 | 20.1 40 | 23.1 41 | 27.1 42 | 30.8 43 | 35.5 44 | 39.9 45 | 43.2 46 | 47.3 47 | 50.9 48 | 58.3 49 | 10.7 50 | 16.9 51 | 23.9 52 | 32.1 53 | 40.4 54 | 48.9 55 | 67.5 56 | 12.1 57 | 14.8 58 | 16.8 59 | 0.1 60 | 2.0 61 | 1.5 62 | 120.0 63 | 5.2 64 | 0.0 65 | 8.6 66 | 2.4 67 | 4.3 68 | 5.2 69 | 4.7 70 | 4.6 71 | 1.3 72 | 7.5 73 | 14.2 74 | 21.6 75 | 31.4 76 | 34.6 77 | 44.5 78 | 48.0 79 | 51.7 80 | 57.2 81 | 7.8 82 | 12.5 83 | 18.1 84 | 23.8 85 | 31.0 86 | 40.0 87 | 26.0 88 | 15.0 89 | 19.0 90 | 80.0 91 | 16.6 92 | 94.0 93 | 16.8 94 | 18.0 95 | 16.0 96 | 16.0 97 | 16.0 98 | 16.0 99 | 17.0 100 | 17.0 101 | 17.0 102 | 17.0 103 | 18.0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/electronegativity.csv: -------------------------------------------------------------------------------- 1 | 0.0 2 | 2.1 3 | 0.0 4 | 0.98 5 | 1.57 6 | 2.04 7 | 2.55 8 | 3.04 9 | 3.44 10 | 3.98 11 | 0.0 12 | 0.93 13 | 1.31 14 | 1.61 15 | 1.9 16 | 2.19 17 | 2.58 18 | 3.16 19 | 0.0 20 | 0.82 21 | 1.0 22 | 1.36 23 | 1.54 24 | 1.63 25 | 1.66 26 | 1.55 27 | 1.83 28 | 1.88 29 | 1.91 30 | 1.9 31 | 1.65 32 | 1.81 33 | 2.01 34 | 2.18 35 | 2.55 36 | 2.96 37 | 0.0 38 | 0.82 39 | 0.95 40 | 1.22 41 | 1.33 42 | 1.6 43 | 2.16 44 | 1.9 45 | 2.2 46 | 2.28 47 | 2.2 48 | 1.93 49 | 1.69 50 | 1.78 51 | 1.96 52 | 2.05 53 | 2.1 54 | 2.66 55 | 2.6 56 | 0.79 57 | 0.89 58 | 1.1 59 | 1.12 60 | 1.13 61 | 1.14 62 | 1.13 63 | 1.17 64 | 1.2 65 | 1.2 66 | 1.1 67 | 1.22 68 | 1.23 69 | 1.24 70 | 1.25 71 | 1.1 72 | 1.27 73 | 1.3 74 | 1.5 75 | 2.36 76 | 1.9 77 | 2.2 78 | 2.2 79 | 2.28 80 | 2.54 81 | 2.0 82 | 1.62 83 | 2.33 84 | 2.02 85 | 2.0 86 | 2.2 87 | 0.0 88 | 0.79 89 | 0.89 90 | 1.1 91 | 1.3 92 | 1.5 93 | 1.38 94 | 1.36 95 | 1.28 96 | 1.3 97 | 1.3 98 | 1.3 99 | 1.3 100 | 1.3 101 | 1.3 102 | 1.3 103 | 1.3 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/ionization_energy.csv: -------------------------------------------------------------------------------- 1 | 0.0 2 | 13.5984 3 | 24.5873 4 | 0.98 5 | 9.3227 6 | 8.298 7 | 11.2603 8 | 14.5341 9 | 13.618 10 | 8.5 11 | 21.5645 12 | 0.93 13 | 7.6462 14 | 5.9857 15 | 1.9 16 | 10.4866 17 | 2.58 18 | 12.9676 19 | 15.759 20 | 4.3406 21 | 6.1131 22 | 1.36 23 | 1.54 24 | 1.63 25 | 6.7665 26 | 7.434 27 | 7.9024 28 | 7.881 29 | 7.6398 30 | 7.7263 31 | 1.65 32 | 5.9993 33 | 7.8994 34 | 9.7886 35 | 2.55 36 | 11.8138 37 | 13.9996 38 | 0.82 39 | 0.95 40 | 1.22 41 | 1.33 42 | 6.7588 43 | 7.0924 44 | 1.9 45 | 2.2 46 | 7.4589 47 | 8.3369 48 | 1.93 49 | 8.9938 50 | 5.7863 51 | 1.96 52 | 8.6083 53 | 2.1 54 | 10.4512 55 | 2.6 56 | 3.8939 57 | 5.2116 58 | 5.5769 59 | 5.5387 60 | 5.473 61 | 5.525 62 | 5.582 63 | 1.17 64 | 5.6703 65 | 6.1498 66 | 1.1 67 | 5.9389 68 | 6.0215 69 | 6.0177 70 | 1.25 71 | 1.06 72 | 5.4258 73 | 6.825 74 | 1.5 75 | 2.36 76 | 7.8335 77 | 8.4382 78 | 8.967 79 | 8.9588 80 | 9.2255 81 | 10.4375 82 | 1.62 83 | 7.4166 84 | 7.2855 85 | 8.414 86 | 9.3175 87 | 10.7485 88 | 4.0727 89 | 5.2784 90 | 5.17 91 | 1.3 92 | 5.89 93 | 1.38 94 | 6.2657 95 | 6.026 96 | 5.9738 97 | 5.9914 98 | 6.1979 99 | 6.2817 100 | 6.42 101 | 6.5 102 | 6.58 103 | 6.65 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/imat/valence.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 0 4 | 1 5 | 2 6 | 3 7 | 4 8 | 5 9 | 6 10 | 7 11 | 0 12 | 1 13 | 2 14 | 3 15 | 4 16 | 5 17 | 6 18 | 7 19 | 0 20 | 1 21 | 2 22 | 3 23 | 4 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | 1 31 | 2 32 | 3 33 | 4 34 | 5 35 | 6 36 | 7 37 | 0 38 | 1 39 | 2 40 | 3 41 | 4 42 | 5 43 | 6 44 | 7 45 | 8 46 | 9 47 | 10 48 | 1 49 | 2 50 | 3 51 | 4 52 | 5 53 | 6 54 | 7 55 | 0 56 | 1 57 | 2 58 | 3 59 | 4 60 | 5 61 | 6 62 | 7 63 | 8 64 | 9 65 | 10 66 | 11 67 | 12 68 | 13 69 | 14 70 | 15 71 | 16 72 | 3 73 | 4 74 | 5 75 | 6 76 | 7 77 | 8 78 | 9 79 | 10 80 | 1 81 | 2 82 | 3 83 | 4 84 | 5 85 | 6 86 | 7 87 | 0 88 | 1 89 | 2 90 | 3 91 | 4 92 | 5 93 | 6 94 | 7 95 | 8 96 | 9 97 | 10 98 | 11 99 | 12 100 | 13 101 | 14 102 | 15 103 | 2 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/README_magpie.txt: -------------------------------------------------------------------------------- 1 | These datafiles were gathered by intern Benjamin Gloro-Paré. 2 | Most were taken from the Magpie project: 3 | https://bitbucket.org/wolverton/magpie/src/master/lookup-data/ 4 | 5 | in "covalent_radius" in the first row and row 98+ I had to manually replace the 0.2 by 0.0 6 | in "atomic_masses" the first row was 1.00000. I replaced it by 0.0 7 | 8 | DIFFERENCES 9 | 10 | Below are example of differences with the mendeleev module 11 | Properties not listed were the same in mendeleev, in which case we use mendeleev 12 | or they were absent from mendeleev, in which case we added them to PeriodicTable 13 | 14 | Z mendeleev magpie 15 | 16 | atomic mass (we chose mendeleev) 17 | 70 173.0450 173.0540 18 | 84 209.0000 208.9824 19 | 85 210.0000 209.9872 20 | 86 222.0000 222.0176 21 | 87 223.0000 223.0197 22 | 88 226.0000 226.0254 23 | 89 227.0000 227.0277 24 | 93 237.0000 237.0482 25 | 94 244.0000 244.0642 26 | 95 243.0000 243.0614 27 | 96 247.0000 247.0703 28 | 97 247.0000 247.0703 29 | 98 251.0000 251.0796 30 | 99 252.0000 252.0830 31 | 32 | atomic_volume 33 | ALL_DIFFERENT (different temperature?) use 'magp_atomic_volume' 34 | 35 | cohesive_energy (we chose mendeleev) 36 | 25 0.6700 2.9800 37 | 38 | covalent_radius 39 | ALL DIFFERENT (units?) use 'magp_covalent_radius' 40 | 41 | density 42 | ALL DIFFERENT (in addition to a factor 1000) use 'magp_density' 43 | 44 | electron_affinity (we used mendeleev) 45 | 7 7.0000 0.0000 46 | 47 | electronegativity (we used mendeleev) 48 | 36 3.0000 0.0000 49 | 86 2.2000 0.0000 50 | 87 0.7000 0.7900 51 | 88 0.9000 0.8900 52 | 53 | T_boil 54 | ALL DIFFERENT, both in Kelvin use 'magp_boiling_point' 55 | 56 | T_melt 57 | ALL DIFFERENT, both in Kelvin use 'magp_melting_point' 58 | 59 | valence (we used wikipedia) use 'magp_valence' 60 | Z wikipedia magpie 61 | 21 2.0000 3.0000 62 | 22 2.0000 4.0000 63 | 23 2.0000 5.0000 64 | 24 1.0000 6.0000 65 | 25 2.0000 7.0000 66 | 26 2.0000 8.0000 67 | 27 2.0000 9.0000 68 | 28 2.0000 10.0000 69 | 29 1.0000 11.0000 70 | 30 2.0000 12.0000 71 | 31 3.0000 13.0000 72 | 32 4.0000 14.0000 73 | 33 5.0000 15.0000 74 | 34 6.0000 16.0000 75 | 35 7.0000 17.0000 76 | 36 8.0000 18.0000 77 | 39 2.0000 3.0000 78 | 40 2.0000 4.0000 79 | 41 1.0000 5.0000 80 | 42 1.0000 6.0000 81 | 43 1.0000 7.0000 82 | 44 1.0000 8.0000 83 | 45 1.0000 9.0000 84 | 46 1.0000 10.0000 85 | 47 1.0000 11.0000 86 | 48 2.0000 12.0000 87 | 49 3.0000 13.0000 88 | 50 4.0000 14.0000 89 | 51 5.0000 15.0000 90 | 52 6.0000 16.0000 91 | 53 7.0000 17.0000 92 | 54 8.0000 18.0000 93 | 57 2.0000 3.0000 94 | 58 2.0000 4.0000 95 | 59 2.0000 5.0000 96 | 60 2.0000 6.0000 97 | 61 2.0000 7.0000 98 | 62 2.0000 8.0000 99 | 63 2.0000 9.0000 100 | 64 2.0000 10.0000 101 | 65 2.0000 11.0000 102 | 66 2.0000 12.0000 103 | 67 2.0000 13.0000 104 | 68 2.0000 14.0000 105 | 69 2.0000 15.0000 106 | 70 2.0000 16.0000 107 | 71 2.0000 17.0000 108 | 72 2.0000 18.0000 109 | 73 2.0000 19.0000 110 | 74 2.0000 20.0000 111 | 75 2.0000 21.0000 112 | 76 2.0000 22.0000 113 | 77 2.0000 23.0000 114 | 78 1.0000 24.0000 115 | 79 1.0000 25.0000 116 | 80 2.0000 26.0000 117 | 81 3.0000 27.0000 118 | 82 4.0000 28.0000 119 | 83 5.0000 29.0000 120 | 84 6.0000 30.0000 121 | 85 7.0000 31.0000 122 | 86 8.0000 32.0000 123 | 89 2.0000 3.0000 124 | 90 2.0000 4.0000 125 | 91 2.0000 5.0000 126 | 92 2.0000 6.0000 127 | 93 2.0000 7.0000 128 | 94 2.0000 8.0000 129 | 95 2.0000 9.0000 130 | 96 2.0000 10.0000 131 | 97 2.0000 11.0000 132 | 98 2.0000 12.0000 133 | 99 2.0000 13.0000 134 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/T_boil.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 20.13 3 | 4.07 4 | 1615 5 | 2743 6 | 4273 7 | 4300 8 | 77.21 9 | 90.1 10 | 84.88 11 | 26.92 12 | 1156 13 | 1363 14 | 2792 15 | 3173 16 | 553.5 17 | 717.72 18 | 238.96 19 | 87.2 20 | 1032 21 | 1757 22 | 3103 23 | 3560 24 | 3680 25 | 2944 26 | 2334 27 | 3134 28 | 3200 29 | 3186 30 | 3200 31 | 1180 32 | 2477 33 | 3093 34 | 887 35 | 958 36 | 332 37 | 119.78 38 | 961 39 | 1655 40 | 3618 41 | 4682 42 | 5017 43 | 4912 44 | 4538 45 | 4423 46 | 3968 47 | 3236 48 | 2435 49 | 1040 50 | 2345 51 | 2875 52 | 1860 53 | 1261 54 | 457.3 55 | 165 56 | 944 57 | 2143 58 | 3737 59 | 3633 60 | 3563 61 | 3373 62 | 3273 63 | 2076 64 | 1800 65 | 3523 66 | 3503 67 | 2840 68 | 2973 69 | 3141 70 | 2223 71 | 1469 72 | 3675 73 | 4876 74 | 5731 75 | 5828 76 | 5869 77 | 5285 78 | 4701 79 | 4098 80 | 3129 81 | 629.73 82 | 1746 83 | 2022 84 | 1837 85 | 1235 86 | 0 87 | 211.3 88 | 0 89 | 2010 90 | 3473 91 | 5093 92 | 4273 93 | 4200 94 | 4273 95 | 3503 96 | 2284 97 | 3383 98 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/T_melt.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 14.01 3 | 0 4 | 453.69 5 | 1560 6 | 2348 7 | 3823 8 | 63.05 9 | 54.8 10 | 53.5 11 | 24.56 12 | 370.87 13 | 923 14 | 933.47 15 | 1687 16 | 317.3 17 | 388.36 18 | 171.6 19 | 83.8 20 | 336.53 21 | 1115 22 | 1814 23 | 1941 24 | 2183 25 | 2180 26 | 1519 27 | 1811 28 | 1768 29 | 1728 30 | 1357.77 31 | 692.68 32 | 302.91 33 | 1211.4 34 | 1090 35 | 494 36 | 265.8 37 | 115.79 38 | 312.46 39 | 1050 40 | 1799 41 | 2128 42 | 2750 43 | 2896 44 | 2430 45 | 2607 46 | 2237 47 | 1828.05 48 | 1234.93 49 | 594.22 50 | 429.75 51 | 505.08 52 | 903.78 53 | 722.66 54 | 386.85 55 | 161.3 56 | 301.59 57 | 1000 58 | 1193 59 | 1071 60 | 1204 61 | 1294 62 | 1373 63 | 1345 64 | 1095 65 | 1586 66 | 1629 67 | 1685 68 | 1747 69 | 1770 70 | 1818 71 | 1092 72 | 1936 73 | 2506 74 | 3290 75 | 3695 76 | 3459 77 | 3306 78 | 2739 79 | 2041.4 80 | 1337.33 81 | 234.32 82 | 577 83 | 600.61 84 | 544.4 85 | 527 86 | 575 87 | 202 88 | 0 89 | 973 90 | 1323 91 | 2023 92 | 1845 93 | 1408 94 | 917 95 | 913 96 | 1449 97 | 1618 98 | 1323 99 | 1173 100 | 1133 101 | 1800 102 | 1100 103 | 1100 104 | 1900 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/atomic_masses.csv: -------------------------------------------------------------------------------- 1 | 0.0 2 | 1.00800 3 | 4.00260 4 | 6.94000 5 | 9.01218 6 | 10.81000 7 | 12.01100 8 | 14.00700 9 | 15.99900 10 | 18.99840 11 | 20.17970 12 | 22.98977 13 | 24.30500 14 | 26.98154 15 | 28.08500 16 | 30.97376 17 | 32.06000 18 | 35.45000 19 | 39.94800 20 | 39.09830 21 | 40.07800 22 | 44.95591 23 | 47.86700 24 | 50.94150 25 | 51.99610 26 | 54.93804 27 | 55.84500 28 | 58.93319 29 | 58.69340 30 | 63.54600 31 | 65.38000 32 | 69.72300 33 | 72.63000 34 | 74.92159 35 | 78.97100 36 | 79.90400 37 | 83.79800 38 | 85.46780 39 | 87.62000 40 | 88.90584 41 | 91.22400 42 | 92.90637 43 | 95.95000 44 | 97.90721 45 | 101.07000 46 | 102.90550 47 | 106.42000 48 | 107.86820 49 | 112.41400 50 | 114.81800 51 | 118.71000 52 | 121.76000 53 | 127.60000 54 | 126.90447 55 | 131.29300 56 | 132.90545 57 | 137.32700 58 | 138.90547 59 | 140.11600 60 | 140.90766 61 | 144.24200 62 | 144.91276 63 | 150.36000 64 | 151.96400 65 | 157.25000 66 | 158.92535 67 | 162.50000 68 | 164.93033 69 | 167.25900 70 | 168.93422 71 | 173.05400 72 | 174.96680 73 | 178.49000 74 | 180.94788 75 | 183.84000 76 | 186.20700 77 | 190.23000 78 | 192.21700 79 | 195.08400 80 | 196.96657 81 | 200.59200 82 | 204.38000 83 | 207.20000 84 | 208.98040 85 | 208.98243 86 | 209.98715 87 | 222.01758 88 | 223.01974 89 | 226.02541 90 | 227.02775 91 | 232.03770 92 | 231.03588 93 | 238.02891 94 | 237.04817 95 | 244.06421 96 | 243.06138 97 | 247.07035 98 | 247.07031 99 | 251.07959 100 | 252.08300 101 | 257.09511 102 | 258.09843 103 | 259.10100 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/atomic_volume.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 18618.05194 3 | 37236.03556 4 | 21.54405808 5 | 8.098176455 6 | 7.297767265 7 | 8.825089715 8 | 18592.49897 9 | 18592.19717 10 | 18601.60857 11 | 37232.18569 12 | 39.43832888 13 | 23.2222931 14 | 16.59442452 15 | 20.01637772 16 | 28.21412182 17 | 27.16654579 18 | 18317.50704 19 | 37184.28542 20 | 75.84786468 21 | 42.9371873 22 | 25.00931092 23 | 17.63631716 24 | 13.84489822 25 | 12.09293747 26 | 12.21270447 27 | 11.77736497 28 | 10.99586068 29 | 10.94128444 30 | 11.82994193 31 | 15.20568373 32 | 19.61051348 33 | 22.66097638 34 | 21.72396574 35 | 27.20880463 36 | 42.52782532 37 | 37107.49474 38 | 92.64095184 39 | 55.32313078 40 | 33.01321288 41 | 23.26594327 42 | 18.00213298 43 | 15.50088069 44 | 14.15101151 45 | 13.56787441 46 | 13.72550981 47 | 14.69838627 48 | 17.07564795 49 | 21.58002546 50 | 26.08265816 51 | 26.96678526 52 | 30.19142344 53 | 33.95668872 54 | 42.65885747 55 | 36952.92402 56 | 117.4560158 57 | 64.96928167 58 | 37.53064612 59 | 34.78450148 60 | 35.23917573 61 | 34.16905488 62 | 33.14754856 63 | 33.95681901 64 | 48.12129236 65 | 33.04972431 66 | 32.10949276 67 | 31.55699985 68 | 31.14037991 69 | 30.63606837 70 | 30.09638585 71 | 43.73967194 72 | 29.52403191 73 | 22.26871119 74 | 18.04672956 75 | 15.85873442 76 | 14.71033423 77 | 13.98369767 78 | 14.14855047 79 | 15.36046351 80 | 16.94706362 81 | 24.61174207 82 | 28.64087656 83 | 30.34142301 84 | 35.48345908 85 | 37.74040639 86 | 0 87 | 37887.79955 88 | 0 89 | 75.05812023 90 | 37.4330863 91 | 32.86568321 92 | 24.96116063 93 | 20.7488474 94 | 19.24483901 95 | 20.44716406 96 | 29.51868508 97 | 30.35993609 98 | 27.75120004 99 | 27.60298332 100 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/cohesive_energy.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 1.63 5 | 3.32 6 | 5.81 7 | 7.37 8 | 4.92 9 | 2.6 10 | 0.84 11 | 0.02 12 | 1.11 13 | 1.51 14 | 3.39 15 | 4.63 16 | 3.43 17 | 2.85 18 | 1.4 19 | 0.08 20 | 0.93 21 | 1.842 22 | 3.9 23 | 4.85 24 | 5.31 25 | 4.1 26 | 2.98 27 | 4.28 28 | 4.39 29 | 4.44 30 | 3.49 31 | 1.35 32 | 2.81 33 | 3.85 34 | 2.96 35 | 2.46 36 | 1.22 37 | 0.116 38 | 0.852 39 | 1.72 40 | 4.37 41 | 6.25 42 | 7.57 43 | 6.82 44 | 6.85 45 | 6.74 46 | 5.75 47 | 3.89 48 | 2.95 49 | 1.16 50 | 2.52 51 | 3.14 52 | 2.75 53 | 2.19 54 | 1.11 55 | 0.16 56 | 0.804 57 | 1.9 58 | 4.47 59 | 4.32 60 | 3.7 61 | 3.4 62 | 3.23 63 | 2.14 64 | 1.86 65 | 4.14 66 | 4.05 67 | 3.04 68 | 3.14 69 | 3.29 70 | 2.42 71 | 1.6 72 | 4.43 73 | 6.44 74 | 8.1 75 | 8.9 76 | 8.03 77 | 8.17 78 | 6.94 79 | 5.84 80 | 3.81 81 | 0.67 82 | 1.88 83 | 2.03 84 | 2.18 85 | 1.5 86 | 0 87 | 0.202 88 | 0 89 | 1.66 90 | 4.25 91 | 6.2 92 | 0 93 | 5.55 94 | 4.73 95 | 3.6 96 | 2.73 97 | 3.99 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/column.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 18 4 | 1 5 | 2 6 | 13 7 | 14 8 | 15 9 | 16 10 | 17 11 | 18 12 | 1 13 | 2 14 | 13 15 | 14 16 | 15 17 | 16 18 | 17 19 | 18 20 | 1 21 | 2 22 | 3 23 | 4 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | 11 31 | 12 32 | 13 33 | 14 34 | 15 35 | 16 36 | 17 37 | 18 38 | 1 39 | 2 40 | 3 41 | 4 42 | 5 43 | 6 44 | 7 45 | 8 46 | 9 47 | 10 48 | 11 49 | 12 50 | 13 51 | 14 52 | 15 53 | 16 54 | 17 55 | 18 56 | 1 57 | 2 58 | 3 59 | 3 60 | 3 61 | 3 62 | 3 63 | 3 64 | 3 65 | 3 66 | 3 67 | 3 68 | 3 69 | 3 70 | 3 71 | 3 72 | 3 73 | 4 74 | 5 75 | 6 76 | 7 77 | 8 78 | 9 79 | 10 80 | 11 81 | 12 82 | 13 83 | 14 84 | 15 85 | 16 86 | 17 87 | 18 88 | 1 89 | 2 90 | 3 91 | 3 92 | 3 93 | 3 94 | 3 95 | 3 96 | 3 97 | 3 98 | 3 99 | 3 100 | 3 101 | 3 102 | 3 103 | 3 104 | 3 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/covalent_radius.csv: -------------------------------------------------------------------------------- 1 | 0.0 2 | 0.31 3 | 0.28 4 | 1.28 5 | 0.96 6 | 0.84 7 | 0.76 8 | 0.71 9 | 0.66 10 | 0.57 11 | 0.58 12 | 1.66 13 | 1.41 14 | 1.21 15 | 1.11 16 | 1.07 17 | 1.05 18 | 1.02 19 | 1.06 20 | 2.03 21 | 1.76 22 | 1.70 23 | 1.60 24 | 1.53 25 | 1.39 26 | 1.39 27 | 1.32 28 | 1.26 29 | 1.24 30 | 1.32 31 | 1.22 32 | 1.22 33 | 1.20 34 | 1.19 35 | 1.20 36 | 1.20 37 | 1.16 38 | 2.20 39 | 1.95 40 | 1.90 41 | 1.75 42 | 1.64 43 | 1.54 44 | 1.47 45 | 1.46 46 | 1.42 47 | 1.39 48 | 1.45 49 | 1.44 50 | 1.42 51 | 1.39 52 | 1.39 53 | 1.38 54 | 1.39 55 | 1.40 56 | 2.44 57 | 2.15 58 | 2.07 59 | 2.04 60 | 2.03 61 | 2.01 62 | 1.99 63 | 1.98 64 | 1.98 65 | 1.96 66 | 1.94 67 | 1.92 68 | 1.92 69 | 1.89 70 | 1.90 71 | 1.87 72 | 1.87 73 | 1.75 74 | 1.70 75 | 1.62 76 | 1.51 77 | 1.44 78 | 1.41 79 | 1.36 80 | 1.36 81 | 1.32 82 | 1.45 83 | 1.46 84 | 1.48 85 | 1.40 86 | 1.50 87 | 1.50 88 | 2.60 89 | 2.21 90 | 2.15 91 | 2.06 92 | 2.00 93 | 1.96 94 | 1.90 95 | 1.87 96 | 1.80 97 | 1.69 98 | 0.0 99 | 0.0 100 | 0.0 101 | 0.0 102 | 0.0 103 | 0.0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/density.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0.0899 3 | 0.1785 4 | 535 5 | 1848 6 | 2460 7 | 2260 8 | 1.251 9 | 1.429 10 | 1.696 11 | 0.9 12 | 968 13 | 1738 14 | 2700 15 | 2330 16 | 1823 17 | 1960 18 | 3.214 19 | 1.784 20 | 856 21 | 1550 22 | 2985 23 | 4507 24 | 6110 25 | 7140 26 | 7470 27 | 7874 28 | 8900 29 | 8908 30 | 8920 31 | 7140 32 | 5904 33 | 5323 34 | 5727 35 | 4819 36 | 3120 37 | 3.75 38 | 1532 39 | 2630 40 | 4472 41 | 6511 42 | 8570 43 | 10280 44 | 11500 45 | 12370 46 | 12450 47 | 12023 48 | 10490 49 | 8650 50 | 7310 51 | 7310 52 | 6697 53 | 6240 54 | 4940 55 | 5.9 56 | 1879 57 | 3510 58 | 6146 59 | 6689 60 | 6640 61 | 7010 62 | 7264 63 | 7353 64 | 5244 65 | 7901 66 | 8219 67 | 8551 68 | 8795 69 | 9066 70 | 9321 71 | 6570 72 | 9841 73 | 13310 74 | 16650 75 | 19250 76 | 21020 77 | 22590 78 | 22560 79 | 21090 80 | 19300 81 | 13534 82 | 11850 83 | 11340 84 | 9780 85 | 9196 86 | 0 87 | 9.73 88 | 0 89 | 5000 90 | 10070 91 | 11724 92 | 15370 93 | 19050 94 | 20450 95 | 19816 96 | 13670 97 | 13510 98 | 14780 99 | 15100 100 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/electron_affinity.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 73 3 | 0 4 | 60 5 | 0 6 | 27 7 | 154 8 | 0 9 | 141 10 | 328 11 | 0 12 | 53 13 | 0 14 | 43 15 | 134 16 | 72 17 | 200 18 | 349 19 | 0 20 | 48 21 | 2 22 | 18 23 | 8 24 | 51 25 | 64 26 | 0 27 | 16 28 | 64 29 | 112 30 | 118 31 | 0 32 | 29 33 | 119 34 | 78 35 | 195 36 | 325 37 | 0 38 | 47 39 | 5 40 | 30 41 | 41 42 | 86 43 | 72 44 | 53 45 | 101 46 | 110 47 | 54 48 | 126 49 | 0 50 | 29 51 | 107 52 | 103 53 | 190 54 | 295 55 | 0 56 | 46 57 | 14 58 | 48 59 | 50 60 | 50 61 | 50 62 | 50 63 | 50 64 | 50 65 | 50 66 | 50 67 | 50 68 | 50 69 | 50 70 | 50 71 | 50 72 | 50 73 | 0 74 | 31 75 | 79 76 | 15 77 | 106 78 | 151 79 | 205 80 | 223 81 | 0 82 | 19 83 | 35 84 | 91 85 | 183 86 | 270 87 | 0 88 | 47 89 | 10 90 | 34 91 | 34 92 | 34 93 | 34 94 | 34 95 | 34 96 | 34 97 | 34 98 | 34 99 | 34 100 | 34 101 | 34 102 | 34 103 | 34 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/electronegativity.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 2.2 3 | 0 4 | 0.98 5 | 1.57 6 | 2.04 7 | 2.55 8 | 3.04 9 | 3.44 10 | 3.98 11 | 0 12 | 0.93 13 | 1.31 14 | 1.61 15 | 1.9 16 | 2.19 17 | 2.58 18 | 3.16 19 | 0 20 | 0.82 21 | 1 22 | 1.36 23 | 1.54 24 | 1.63 25 | 1.66 26 | 1.55 27 | 1.83 28 | 1.88 29 | 1.91 30 | 1.9 31 | 1.65 32 | 1.81 33 | 2.01 34 | 2.18 35 | 2.55 36 | 2.96 37 | 0 38 | 0.82 39 | 0.95 40 | 1.22 41 | 1.33 42 | 1.6 43 | 2.16 44 | 1.9 45 | 2.2 46 | 2.28 47 | 2.2 48 | 1.93 49 | 1.69 50 | 1.78 51 | 1.96 52 | 2.05 53 | 2.1 54 | 2.66 55 | 2.6 56 | 0.79 57 | 0.89 58 | 1.1 59 | 1.12 60 | 1.13 61 | 1.14 62 | 1.13 63 | 1.17 64 | 1.2 65 | 1.2 66 | 1.1 67 | 1.22 68 | 1.23 69 | 1.24 70 | 1.25 71 | 1.1 72 | 1.27 73 | 1.3 74 | 1.5 75 | 2.36 76 | 1.9 77 | 2.2 78 | 2.2 79 | 2.28 80 | 2.54 81 | 2 82 | 1.62 83 | 2.33 84 | 2.02 85 | 2 86 | 2.2 87 | 0 88 | 0.79 89 | 0.89 90 | 1.1 91 | 1.3 92 | 1.5 93 | 1.38 94 | 1.36 95 | 1.28 96 | 1.3 97 | 1.3 98 | 1.3 99 | 1.3 100 | 1.3 101 | 1.3 102 | 1.3 103 | 1.3 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/magnetic_moment.csv: -------------------------------------------------------------------------------- 1 | 0.00000 2 | 1.00000 3 | 0.00000 4 | 1.00000 5 | 0.00000 6 | 1.00000 7 | 2.00000 8 | 3.00000 9 | 2.00000 10 | 1.00000 11 | 0.00000 12 | 1.00000 13 | 0.00000 14 | 1.00000 15 | 2.00000 16 | 3.00000 17 | 2.00000 18 | 1.00000 19 | 0.00000 20 | 1.00000 21 | 0.00000 22 | 1.00000 23 | 2.00000 24 | 3.00000 25 | 6.00000 26 | 5.00000 27 | 4.00000 28 | 3.00000 29 | 2.00000 30 | 1.00000 31 | 0.00000 32 | 1.00000 33 | 2.00000 34 | 3.00000 35 | 2.00000 36 | 1.00000 37 | 0.00000 38 | 1.00000 39 | 0.00000 40 | 1.00000 41 | 2.00000 42 | 5.00000 43 | 6.00000 44 | 5.00000 45 | 4.00000 46 | 3.00000 47 | 0.00000 48 | 1.00000 49 | 0.00000 50 | 1.00000 51 | 2.00000 52 | 3.00000 53 | 2.00000 54 | 1.00000 55 | 0.00000 56 | 1.00000 57 | 0.00000 58 | 1.00000 59 | 1.00000 60 | 3.00000 61 | 4.00000 62 | 5.00000 63 | 6.00000 64 | 7.00000 65 | 8.00000 66 | 5.00000 67 | 4.00000 68 | 3.00000 69 | 2.00000 70 | 1.00000 71 | 0.00000 72 | 1.00000 73 | 2.00000 74 | 3.00000 75 | 4.00000 76 | 5.00000 77 | 4.00000 78 | 3.00000 79 | 2.00000 80 | 1.00000 81 | 0.00000 82 | 1.00000 83 | 2.00000 84 | 3.00000 85 | 2.00000 86 | 1.00000 87 | 0.00000 88 | 1.00000 89 | 0.00000 90 | 1.00000 91 | 2.00000 92 | 3.00000 93 | 4.00000 94 | 5.00000 95 | 6.00000 96 | 7.00000 97 | 8.00000 98 | 5.00000 99 | 4.00000 100 | 4.00000 101 | 2.00000 102 | 1.00000 103 | 0.00000 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/polarizability.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0.666793 3 | 0.2050522 4 | 24.335 5 | 5.6 6 | 3.03 7 | 1.67 8 | 1.1 9 | 0.802 10 | 0.557 11 | 0.39432 12 | 24.11 13 | 10.76666667 14 | 6.8 15 | 5.53 16 | 3.63 17 | 2.9 18 | 2.18 19 | 1.6411 20 | 43.23 21 | 25.73333333 22 | 17.8 23 | 14.6 24 | 12.4 25 | 11.6 26 | 9.4 27 | 8.4 28 | 7.5 29 | 6.8 30 | 6.15 31 | 5.816666667 32 | 8.12 33 | 5.84 34 | 4.31 35 | 3.77 36 | 3.05 37 | 2.4844 38 | 47.27 39 | 25.55 40 | 22.7 41 | 17.9 42 | 15.7 43 | 12.8 44 | 11.4 45 | 9.6 46 | 8.6 47 | 4.8 48 | 6.99 49 | 7.32 50 | 9.65 51 | 7.06 52 | 6.6 53 | 5.5 54 | 5.025 55 | 4.044 56 | 59.42 57 | 39.7 58 | 31.1 59 | 29.6 60 | 28.2 61 | 31.4 62 | 30.1 63 | 28.8 64 | 27.7 65 | 23.5 66 | 25.5 67 | 24.5 68 | 23.6 69 | 22.7 70 | 21.8 71 | 20.9 72 | 21.9 73 | 16.2 74 | 13.1 75 | 11.1 76 | 9.7 77 | 8.5 78 | 7.6 79 | 6.5 80 | 5.8 81 | 5.36 82 | 7.55 83 | 6.995 84 | 0.4 85 | 6.8 86 | 6 87 | 5.3 88 | 47.85 89 | 38.3 90 | 32.1 91 | 32.1 92 | 25.4 93 | 24.9 94 | 24.8 95 | 24.5 96 | 23.3 97 | 23 98 | 22.7 99 | 20.5 100 | 19.7 101 | 23.8 102 | 18.2 103 | 16.4 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/row.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 1 4 | 2 5 | 2 6 | 2 7 | 2 8 | 2 9 | 2 10 | 2 11 | 2 12 | 3 13 | 3 14 | 3 15 | 3 16 | 3 17 | 3 18 | 3 19 | 3 20 | 4 21 | 4 22 | 4 23 | 4 24 | 4 25 | 4 26 | 4 27 | 4 28 | 4 29 | 4 30 | 4 31 | 4 32 | 4 33 | 4 34 | 4 35 | 4 36 | 4 37 | 4 38 | 5 39 | 5 40 | 5 41 | 5 42 | 5 43 | 5 44 | 5 45 | 5 46 | 5 47 | 5 48 | 5 49 | 5 50 | 5 51 | 5 52 | 5 53 | 5 54 | 5 55 | 5 56 | 6 57 | 6 58 | 6 59 | 6 60 | 6 61 | 6 62 | 6 63 | 6 64 | 6 65 | 6 66 | 6 67 | 6 68 | 6 69 | 6 70 | 6 71 | 6 72 | 6 73 | 6 74 | 6 75 | 6 76 | 6 77 | 6 78 | 6 79 | 6 80 | 6 81 | 6 82 | 6 83 | 6 84 | 6 85 | 6 86 | 6 87 | 6 88 | 7 89 | 7 90 | 7 91 | 7 92 | 7 93 | 7 94 | 7 95 | 7 96 | 7 97 | 7 98 | 7 99 | 7 100 | 7 101 | 7 102 | 7 103 | 7 104 | 7 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/unfilled.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 0 4 | 1 5 | 0 6 | 5 7 | 4 8 | 3 9 | 2 10 | 1 11 | 0 12 | 1 13 | 0 14 | 5 15 | 4 16 | 3 17 | 2 18 | 1 19 | 0 20 | 1 21 | 0 22 | 9 23 | 8 24 | 7 25 | 6 26 | 5 27 | 4 28 | 3 29 | 2 30 | 1 31 | 0 32 | 5 33 | 4 34 | 3 35 | 2 36 | 1 37 | 0 38 | 1 39 | 0 40 | 9 41 | 8 42 | 7 43 | 6 44 | 5 45 | 4 46 | 3 47 | 0 48 | 1 49 | 0 50 | 5 51 | 4 52 | 3 53 | 2 54 | 1 55 | 0 56 | 1 57 | 0 58 | 9 59 | 22 60 | 11 61 | 10 62 | 9 63 | 8 64 | 7 65 | 16 66 | 5 67 | 4 68 | 3 69 | 2 70 | 1 71 | 0 72 | 9 73 | 8 74 | 7 75 | 6 76 | 5 77 | 4 78 | 3 79 | 2 80 | 1 81 | 0 82 | 5 83 | 4 84 | 3 85 | 2 86 | 1 87 | 0 88 | 1 89 | 0 90 | 9 91 | 8 92 | 21 93 | 20 94 | 19 95 | 8 96 | 7 97 | 16 98 | 5 99 | 4 100 | 3 101 | 2 102 | 1 103 | 0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/unfilled_d.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 9 23 | 8 24 | 7 25 | 5 26 | 5 27 | 4 28 | 3 29 | 2 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 9 41 | 8 42 | 6 43 | 5 44 | 5 45 | 3 46 | 2 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 9 59 | 9 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 9 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 9 73 | 8 74 | 7 75 | 6 76 | 5 77 | 4 78 | 3 79 | 1 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 9 91 | 8 92 | 9 93 | 9 94 | 9 95 | 0 96 | 0 97 | 9 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/unfilled_f.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 0 59 | 13 60 | 11 61 | 10 62 | 9 63 | 8 64 | 7 65 | 7 66 | 5 67 | 4 68 | 3 69 | 2 70 | 1 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 12 93 | 11 94 | 10 95 | 8 96 | 7 97 | 7 98 | 5 99 | 4 100 | 3 101 | 2 102 | 1 103 | 0 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/valence.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 2 4 | 1 5 | 2 6 | 3 7 | 4 8 | 5 9 | 6 10 | 7 11 | 8 12 | 1 13 | 2 14 | 3 15 | 4 16 | 5 17 | 6 18 | 7 19 | 8 20 | 1 21 | 2 22 | 3 23 | 4 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | 11 31 | 12 32 | 13 33 | 14 34 | 15 35 | 16 36 | 17 37 | 18 38 | 1 39 | 2 40 | 3 41 | 4 42 | 5 43 | 6 44 | 7 45 | 8 46 | 9 47 | 10 48 | 11 49 | 12 50 | 13 51 | 14 52 | 15 53 | 16 54 | 17 55 | 18 56 | 1 57 | 2 58 | 3 59 | 4 60 | 5 61 | 6 62 | 7 63 | 8 64 | 9 65 | 10 66 | 11 67 | 12 68 | 13 69 | 14 70 | 15 71 | 16 72 | 17 73 | 18 74 | 19 75 | 20 76 | 21 77 | 22 78 | 23 79 | 24 80 | 25 81 | 26 82 | 27 83 | 28 84 | 29 85 | 30 86 | 31 87 | 32 88 | 1 89 | 2 90 | 3 91 | 4 92 | 5 93 | 6 94 | 7 95 | 8 96 | 9 97 | 10 98 | 11 99 | 12 100 | 13 101 | 14 102 | 15 103 | 16 104 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/valence_d.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 1 23 | 2 24 | 3 25 | 5 26 | 5 27 | 6 28 | 7 29 | 8 30 | 10 31 | 10 32 | 10 33 | 10 34 | 10 35 | 10 36 | 10 37 | 10 38 | 0 39 | 0 40 | 1 41 | 2 42 | 4 43 | 5 44 | 5 45 | 7 46 | 8 47 | 10 48 | 10 49 | 10 50 | 10 51 | 10 52 | 10 53 | 10 54 | 10 55 | 10 56 | 0 57 | 0 58 | 1 59 | 1 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 1 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 1 73 | 2 74 | 3 75 | 4 76 | 5 77 | 6 78 | 7 79 | 9 80 | 10 81 | 10 82 | 10 83 | 10 84 | 10 85 | 10 86 | 10 87 | 10 88 | 0 89 | 0 90 | 1 91 | 2 92 | 1 93 | 1 94 | 1 95 | 0 96 | 0 97 | 1 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 0 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/valence_f.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 0 59 | 1 60 | 3 61 | 4 62 | 5 63 | 6 64 | 7 65 | 7 66 | 9 67 | 10 68 | 11 69 | 12 70 | 13 71 | 14 72 | 14 73 | 14 74 | 14 75 | 14 76 | 14 77 | 14 78 | 14 79 | 14 80 | 14 81 | 14 82 | 14 83 | 14 84 | 14 85 | 14 86 | 14 87 | 14 88 | 0 89 | 0 90 | 0 91 | 0 92 | 2 93 | 3 94 | 4 95 | 6 96 | 7 97 | 7 98 | 9 99 | 10 100 | 11 101 | 12 102 | 13 103 | 14 104 | 14 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/valence_p.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 1 7 | 2 8 | 3 9 | 4 10 | 5 11 | 6 12 | 0 13 | 0 14 | 1 15 | 2 16 | 3 17 | 4 18 | 5 19 | 6 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 1 33 | 2 34 | 3 35 | 4 36 | 5 37 | 6 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 1 51 | 2 52 | 3 53 | 4 54 | 5 55 | 6 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 1 83 | 2 84 | 3 85 | 4 86 | 5 87 | 6 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 1 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/magp/valence_s.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 2 4 | 1 5 | 2 6 | 2 7 | 2 8 | 2 9 | 2 10 | 2 11 | 2 12 | 1 13 | 2 14 | 2 15 | 2 16 | 2 17 | 2 18 | 2 19 | 2 20 | 1 21 | 2 22 | 2 23 | 2 24 | 2 25 | 1 26 | 2 27 | 2 28 | 2 29 | 2 30 | 1 31 | 2 32 | 2 33 | 2 34 | 2 35 | 2 36 | 2 37 | 2 38 | 1 39 | 2 40 | 2 41 | 2 42 | 1 43 | 1 44 | 2 45 | 1 46 | 1 47 | 0 48 | 1 49 | 2 50 | 2 51 | 2 52 | 2 53 | 2 54 | 2 55 | 2 56 | 1 57 | 2 58 | 2 59 | 2 60 | 2 61 | 2 62 | 2 63 | 2 64 | 2 65 | 2 66 | 2 67 | 2 68 | 2 69 | 2 70 | 2 71 | 2 72 | 2 73 | 2 74 | 2 75 | 2 76 | 2 77 | 2 78 | 2 79 | 1 80 | 1 81 | 2 82 | 2 83 | 2 84 | 2 85 | 2 86 | 2 87 | 2 88 | 1 89 | 2 90 | 2 91 | 2 92 | 2 93 | 2 94 | 2 95 | 2 96 | 2 97 | 2 98 | 2 99 | 2 100 | 2 101 | 2 102 | 2 103 | 2 104 | 2 105 | -------------------------------------------------------------------------------- /materials_datasets/ptable/ptable.csv: -------------------------------------------------------------------------------- 1 | symbol,atomic_number,atomic_radius,atomic_volume,block,boiling_point,density,dipole_polarizability,electron_affinity,electronic_configuration,evaporation_heat,fusion_heat,group_id,lattice_constant,lattice_structure,melting_point,name,period,series_id,specific_heat,thermal_conductivity,vdw_radius,covalent_radius_cordero,covalent_radius_pyykko,en_pauling,en_allen,jmol_color,cpk_color,proton_affinity,gas_basicity,heat_of_formation,c6,covalent_radius_bragg,covalent_radius_slater,vdw_radius_bondi,vdw_radius_truhlar,vdw_radius_rt,vdw_radius_batsanov,vdw_radius_dreiding,vdw_radius_uff,vdw_radius_mm3,abundance_crust,abundance_sea,molcas_gv_color,en_ghosh,vdw_radius_alvarez,c6_gb,atomic_weight,atomic_weight_uncertainty,is_monoisotopic,is_radioactive,cas,atomic_radius_rahm,metallic_radius,metallic_radius_c12,covalent_radius_pyykko_double,covalent_radius_pyykko_triple,discovery_year,mendeleev_number,dipole_polarizability_unc,pettifor_number,glawe_number,magp_column,magp_electron_affinity,magp_atomic_volume,magp_atomic_masses,magp_valence_d,magp_valence_s,magp_T_melt,magp_electronegativity,magp_unfilled_f,magp_valence_p,magp_unfilled_d,magp_valence_f,magp_row,magp_unfilled,magp_valence,magp_T_boil,magp_magnetic_moment,magp_cohesive_energy,magp_density,magp_covalent_radius,magp_polarizability,wiki_valence,imat_electron_affinity,imat_electronegativity,imat_electron_binding_energy,imat_atomic_radius,imat_valence,imat_cohesive_energy,imat_ionization_energy,ase_magnetic_moment,pymg_atomic_radius,pymg_electronegativity,ionization_energy 2 | H,1,79.0,14.1,s,20.28,0.0708,4.50711,0.754195,1s,0.904,0.117,1.0,3.75,HEX,14.01,Hydrogen,1,1,,0.1815,110.00000000000001,31.0,32.0,2.2,13.61,#ffffff,#ffffff,,,217.998,6.499026705,,25.0,120.0,,110.00000000000001,,319.5,288.6,162.0,1400.0,108000.0,#f2f2f2,0.2638,120.0,6.51,1.008,,,False,1333-74-0,154.0,,78.0,,,1766.0,105,3e-05,103.0,103.0,1.0,73.0,18618.05194,1.008,0.0,1.0,14.01,2.2,0.0,0.0,0.0,0.0,1.0,1.0,1.0,20.13,1.0,,0.0899,0.31,0.6667930000000001,1.0,73.0,2.1,13.6,37.0,1.0,,13.5984,1.0,0.25,2.2,13.598434005136 3 | He,2,,31.8,s,4.216,0.147,1.38375,-19.7,1s2,0.08,,18.0,3.57,HEX,0.95,Helium,1,2,5.188,0.152,140.0,28.000000000000004,46.0,,24.59,#d9ffff,#ffc0cb,177.8,148.5,,1.42,,,140.0,,,,,236.20000000000002,153.0,0.008,7.000000000000001e-06,#d9ffff,0.442712,143.0,1.47,4.002602,2e-06,,False,7440-59-7,134.0,,122.0,,,1895.0,112,2e-05,1.0,1.0,18.0,0.0,37236.035560000004,4.0026,0.0,2.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,4.07,0.0,,0.1785,0.28,0.2050522,2.0,0.0,0.0,24.6,32.0,0.0,,24.5873,0.0,,,24.587387936 4 | Li,3,155.0,13.1,s,1118.15,0.534,164.1125,0.618049,[He] 2s,148.0,2.89,1.0,3.49,BCC,553.69,Lithium,2,3,3.489,84.8,182.0,128.0,133.0,0.98,5.392,#cc80ff,#b22222,,,159.3,1392.0,150.0,145.0,181.0,,,220.00000000000003,,245.1,254.99999999999997,20.0,0.18,#cc80ff,0.105093,212.0,1410.0,6.94,,,False,7439-93-2,220.00000000000003,123.0,155.0,124.0,,1817.0,1,0.0005,12.0,12.0,1.0,60.0,21.54405808,6.94,0.0,1.0,453.69,0.98,0.0,0.0,0.0,0.0,2.0,1.0,1.0,1615.0,1.0,1.63,535.0,1.28,24.335,1.0,60.0,0.98,54.7,134.0,1.0,1.63,0.98,1.0,1.45,0.98,5.391714761 5 | Be,4,112.0,5.0,s,3243.0,1.848,37.74,-2.4,[He] 2s2,309.0,12.21,2.0,2.29,HEX,1551.0,Beryllium,2,4,1.824,201.0,153.0,96.0,102.0,1.57,9.323,#c2ff00,#ff1493,,,324.0,227.0,114.99999999999999,105.0,,153.0,,190.0,,274.5,223.0,2.8,5.6e-06,#c2ff00,0.144986,198.0,214.0,9.0121831,5e-07,True,False,7440-41-7,219.0,89.0,112.0,90.0,85.0,1798.0,75,0.03,77.0,77.0,2.0,0.0,8.098176455,9.01218,0.0,2.0,1560.0,1.57,0.0,0.0,0.0,0.0,2.0,0.0,2.0,2743.0,0.0,3.32,1848.0,0.96,5.6,2.0,0.0,1.57,111.5,90.0,2.0,3.32,9.3227,0.0,1.05,1.57,9.322699 6 | B,5,98.0,4.6,p,3931.0,2.34,20.5,0.279723,[He] 2s2 2p,504.5,23.6,13.0,8.73,TET,2573.0,Boron,2,5,1.025,27.4,192.0,84.0,85.0,2.04,12.13,#ffb5b5,#00ff00,,,565.0,99.5,,85.0,,192.0,,180.0,401.99999999999994,408.3,215.0,10.0,4.44,#ffb5b5,0.184886,191.0,99.2,10.81,,,False,7440-42-8,204.99999999999997,80.0,98.0,78.0,73.0,1808.0,81,0.1,86.0,86.0,13.0,27.0,7.297767265,10.81,0.0,2.0,2348.0,2.04,0.0,1.0,0.0,0.0,2.0,5.0,3.0,4273.0,1.0,5.81,2460.0,0.84,3.03,3.0,27.0,2.04,188.0,82.0,3.0,5.81,8.298,1.0,0.85,2.04,8.298019 7 | C,6,91.0,5.3,p,5100.0,2.25,11.3,1.262119,[He] 2s2 2p2,,,14.0,3.57,DIA,3820.0,Carbon,2,1,0.711,1.59,170.0,73.0,75.0,2.55,15.05,#909090,#c8c8c8,,,716.87,46.6,77.0,70.0,170.0,,177.0,170.0,389.83,385.1,204.0,200.0,28.0,#555555,0.22477600000000003,177.0,47.9,12.011,,,False,7440-44-0,190.0,,86.0,67.0,60.0,,87,0.2,95.0,87.0,14.0,154.0,8.825089715,12.011,0.0,2.0,3823.0,2.55,0.0,2.0,0.0,0.0,2.0,4.0,4.0,4300.0,2.0,7.37,2260.0,0.76,1.67,4.0,154.0,2.55,284.2,77.0,4.0,7.37,11.2603,2.0,0.7,2.55,11.260296 8 | N,7,92.0,17.3,p,77.4,0.808,7.4,-1.4,[He] 2s2 2p3,,,15.0,4.039,HEX,63.29,Nitrogen,2,1,,0.026,155.0,71.0,71.0,3.04,18.13,#3050f8,#8f8fff,342.2,318.7,472.44,24.2,65.0,65.0,155.0,,164.0,160.0,366.21000000000004,366.0,193.0,19.0,0.5,#3753bb,0.26493,166.0,25.7,14.007,,,False,7727-37-9,179.0,,53.0,60.0,54.0,1772.0,93,0.2,100.0,88.0,15.0,0.0,18592.49897,14.007,0.0,2.0,63.05,3.04,0.0,3.0,0.0,0.0,2.0,3.0,5.0,77.21,3.0,4.92,1.251,0.71,1.1,5.0,7.0,3.04,37.3,75.0,5.0,4.92,14.5341,3.0,0.65,3.04,14.53413 9 | O,8,,14.0,p,90.19,1.149,5.3,1.4611135,[He] 2s2 2p4,,,16.0,6.83,CUB,54.8,Oxygen,2,1,,0.027,152.0,66.0,63.0,3.44,21.36,#ff0d0d,#f00000,485.2,459.6,249.229,15.6,65.0,60.0,152.0,,158.0,155.0,340.46,350.0,182.0,461000.0,857000.0,#f32e42,0.304575,150.0,16.7,15.999,,,False,7782-44-7,171.0,,,57.0,53.0,1774.0,99,0.2,101.0,97.0,16.0,141.0,18592.19717,15.999,0.0,2.0,54.8,3.44,0.0,4.0,0.0,0.0,2.0,2.0,6.0,90.1,2.0,2.6,1.429,0.66,0.802,6.0,141.0,3.44,41.6,73.0,6.0,2.6,13.618,2.0,0.6,3.44,13.618054 10 | F,9,,17.1,p,85.01,1.108,3.74,3.4011897000000006,[He] 2s2 2p5,6.54,0.51,17.0,,MCL,53.53,Fluorine,2,6,,0.028,147.0,56.99999999999999,64.0,3.98,24.8,#90e050,#daa520,340.1,315.1,79.335,9.52,67.0,50.0,147.0,,146.0,150.0,347.2,336.4,171.0,585.0,1.3,#7fd03b,0.344443,146.0,10.2,18.998403163,6.000000000000001e-09,True,False,7782-41-4,163.0,,,59.0,53.0,1886.0,106,0.08,102.0,102.0,17.0,328.0,18601.60857,18.9984,0.0,2.0,53.5,3.98,0.0,5.0,0.0,0.0,2.0,1.0,7.0,84.88,1.0,0.84,1.696,0.57,0.557,7.0,328.0,3.98,696.7,71.0,7.0,0.84,8.5,1.0,0.5,3.98,17.42282 11 | Ne,10,,16.8,p,27.1,1.204,2.6611,,[He] 2s2 2p6,1.74,,18.0,4.43,FCC,48.0,Neon,2,2,1.029,,154.0,57.99999999999999,67.0,,28.31,#b3e3f5,#ff1493,198.8,174.4,,6.2,,,154.0,,181.0,,,324.3,160.0,0.005,0.00011999999999999999,#b3e3f5,0.38439,158.0,6.91,20.1797,0.0006000000000000001,,False,7440-01-9,156.0,,,96.0,,1898.0,113,3e-05,2.0,2.0,18.0,0.0,37232.18569,20.1797,0.0,2.0,24.56,0.0,0.0,6.0,0.0,0.0,2.0,0.0,8.0,26.92,0.0,0.02,0.9,0.58,0.39432,8.0,0.0,0.0,21.6,69.0,0.0,0.02,21.5645,0.0,,,21.56454 12 | Na,11,190.0,23.7,s,1156.1,0.971,162.7,0.547926,[Ne] 3s,97.9,2.64,1.0,4.23,BCC,370.96,Sodium,3,3,1.222,142.0,227.0,166.0,155.0,0.93,5.14,#ab5cf2,#0000ff,,,107.5,1518.0,177.0,180.0,227.0,,176.0,240.0,,298.3,270.0,23600.0,10800.0,#ab5cf2,0.093214,250.0,1570.0,22.98976928,2e-08,True,False,7440-23-5,225.0,157.0,190.0,160.0,,1807.0,2,0.5,11.0,11.0,1.0,53.0,39.43832888,22.98977,0.0,1.0,370.87,0.93,0.0,0.0,0.0,0.0,3.0,1.0,1.0,1156.0,1.0,1.11,968.0,1.66,24.11,1.0,53.0,0.93,30.8,154.0,1.0,1.11,0.93,1.0,1.8,0.93,5.1390767 13 | Mg,12,160.0,14.0,s,1363.0,1.738,71.2,,[Ne] 3s2,131.8,9.2,2.0,3.21,HEX,922.0,Magnesium,3,4,1.025,156.0,173.0,141.0,139.0,1.31,7.646,#8aff00,#228b22,819.6,797.3,147.1,626.0,142.0,150.0,173.0,,187.0,220.00000000000003,,302.1,243.00000000000003,23300.0,1290.0,#8aff00,0.121644,251.0,629.0,24.305,,,False,7439-95-4,240.0,136.0,160.0,132.0,127.0,1808.0,76,0.4,73.0,73.0,2.0,0.0,23.2222931,24.305,0.0,2.0,923.0,1.31,0.0,0.0,0.0,0.0,3.0,0.0,2.0,1363.0,0.0,1.51,1738.0,1.41,10.76666667,2.0,0.0,1.31,49.5,130.0,2.0,1.51,7.6462,0.0,1.5,1.31,7.646235 14 | Al,13,143.0,10.0,p,2740.0,2.6989,57.8,0.43283,[Ne] 3s2 3p,284.1,10.75,13.0,4.05,FCC,933.5,Aluminum,3,7,0.9,237.0,184.0,121.0,126.0,1.61,9.539,#bfa6a6,#808090,,,330.9,528.0,135.0,125.0,,184.0,202.99999999999997,210.0,438.99999999999994,449.9,236.0,82300.0,0.002,#bfa6a6,0.150078,225.0,520.0,26.9815385,7e-07,True,False,7429-90-5,239.0,125.0,143.0,113.0,111.0,1825.0,82,1.0,80.0,78.0,13.0,43.0,16.59442452,26.981540000000003,0.0,2.0,933.47,1.61,0.0,1.0,0.0,0.0,3.0,5.0,3.0,2792.0,1.0,3.39,2700.0,1.21,6.8,3.0,43.0,1.61,72.5,118.0,3.0,3.39,5.9857,1.0,1.25,1.61,5.9857684 15 | Si,14,132.0,12.1,p,2628.0,2.33,37.3,1.3895211,[Ne] 3s2 3p2,383.0,50.6,14.0,5.43,DIA,1683.0,Silicon,3,5,0.703,149.0,210.0,111.00000000000001,115.99999999999999,1.9,11.33,#f0c8a0,#daa520,837.0,814.1,450.0,305.0,117.0,110.00000000000001,210.0,,,210.0,426.99999999999994,429.5,229.0,282000.0,2.2,#f0c8a0,0.178503,219.0,308.0,28.085,,,False,7440-21-3,231.99999999999997,117.0,138.0,107.0,102.0,1824.0,88,0.7,85.0,85.0,14.0,134.0,20.01637772,28.085,0.0,2.0,1687.0,1.9,0.0,2.0,0.0,0.0,3.0,4.0,4.0,3173.0,2.0,4.63,2330.0,1.11,5.53,4.0,134.0,1.9,99.4,111.0,4.0,4.63,1.9,2.0,1.1,1.9,8.151683 16 | P,15,128.0,17.0,p,553.0,1.82,25.0,0.746607,[Ne] 3s2 3p3,49.8,2.51,15.0,7.17,CUB,317.3,Phosphorus,3,1,0.757,,180.0,107.0,111.00000000000001,2.19,13.33,#ff8000,#ffa500,626.8,604.8,316.5,185.0,,100.0,180.0,,,195.0,415.00000000000006,414.70000000000005,222.00000000000003,1050.0,0.06,#ff8000,0.206931,190.0,187.0,30.973761998,5e-09,True,False,7723-14-0,223.0,110.0,128.0,102.0,94.0,1669.0,94,1.0,90.0,89.0,15.0,72.0,28.21412182,30.97376,0.0,2.0,317.3,2.19,0.0,3.0,0.0,0.0,3.0,3.0,5.0,553.5,3.0,3.43,1823.0,1.07,3.63,5.0,72.0,2.19,135.0,106.0,5.0,3.43,10.4866,3.0,1.0,2.19,10.486686 17 | S,16,127.0,15.5,p,717.824,2.07,19.4,2.07710403,[Ne] 3s2 3p4,10.5,1.23,16.0,10.47,ORC,386.0,Sulfur,3,1,0.732,0.27,180.0,105.0,103.0,2.58,15.31,#ffff30,#ffc832,664.3,640.2,277.17,134.0,102.0,100.0,180.0,,,180.0,403.0,403.5,215.0,350.0,905.0,#fff529,0.23596,189.0,140.0,32.06,,,False,7704-34-9,214.0,104.0,127.0,94.0,95.0,,100,0.1,94.0,96.0,16.0,200.0,27.16654579,32.06,0.0,2.0,388.36,2.58,0.0,4.0,0.0,0.0,3.0,2.0,6.0,717.72,2.0,2.85,1960.0,1.05,2.9,6.0,200.0,2.58,162.5,102.0,6.0,2.85,2.58,2.0,1.0,2.58,10.36001 18 | Cl,17,,18.7,p,238.6,1.56,14.6,3.612725,[Ne] 3s2 3p5,20.41,6.41,17.0,6.24,ORC,172.2,Chlorine,3,6,,0.009,175.0,102.0,99.0,3.16,16.97,#1ff01f,#00ff00,513.6,490.1,121.302,94.6,105.0,100.0,175.0,,,180.0,395.03,394.7,206.99999999999997,145.0,19400.0,#38b538,0.263803,182.0,97.1,35.45,,,False,7782-50-5,206.0,,91.0,95.0,93.0,1774.0,107,0.1,99.0,101.0,17.0,349.0,18317.50704,35.45,0.0,2.0,171.6,3.16,0.0,5.0,0.0,0.0,3.0,1.0,7.0,238.96,1.0,1.4,3.214,1.02,2.18,7.0,349.0,3.16,200.0,99.0,7.0,1.4,12.9676,1.0,1.0,3.16,12.96763 19 | Ar,18,,24.2,p,87.3,1.4,11.083,-11.5,[Ne] 3s2 3p6,6.52,,18.0,5.26,FCC,83.8,Argon,3,2,0.138,0.0177,188.0,106.0,96.0,,19.17,#80d1e3,#ff1493,369.2,346.3,,64.2,,,188.0,,,,,386.8,199.0,3.5,0.45,#80d1e3,0.2922,194.0,67.4,39.948,0.001,,False,7440-37-1,197.0,,,107.0,96.0,1894.0,114,0.007,3.0,3.0,18.0,0.0,37184.28542,39.948,0.0,2.0,83.8,0.0,0.0,6.0,0.0,0.0,3.0,0.0,8.0,87.2,0.0,0.08,1.784,1.06,1.6411,8.0,0.0,0.0,15.7,97.0,0.0,0.08,15.759,0.0,0.71,,15.7596112 20 | K,19,235.0,45.3,s,1047.0,0.856,289.7,0.50147,[Ar] 4s,2.33,102.5,1.0,5.23,BCC,336.8,Potassium,4,3,0.753,79.0,275.0,202.99999999999997,196.0,0.82,4.34,#8f40d4,#ff1493,,,89.0,3923.0,206.99999999999997,220.00000000000003,275.0,,,280.0,,381.2,309.0,20900.0,399.0,#8f40d4,0.0981896,273.0,3910.0,39.0983,0.0001,,False,7440-09-7,234.0,203.0,235.0,193.0,,1807.0,3,0.3,10.0,10.0,1.0,48.0,75.84786468,39.0983,0.0,1.0,336.53,0.82,0.0,0.0,0.0,0.0,4.0,1.0,1.0,1032.0,1.0,0.93,856.0,2.03,43.23,1.0,48.0,0.82,18.3,196.0,1.0,0.93,4.3406,1.0,2.2,0.82,4.34066354 21 | Ca,20,197.0,29.9,s,1757.0,1.55,160.8,0.02455,[Ar] 4s2,153.6,9.2,2.0,5.58,FCC,1112.0,Calcium,4,4,0.653,,231.0,176.0,171.0,1.0,6.1129999999999995,#3dff00,#808090,,,177.8,2163.0,170.0,180.0,,231.0,,240.0,,339.9,281.0,41500.0,412.0,#3dff00,0.1154119,262.0,2230.0,40.078,0.004,,False,7440-70-2,270.0,174.0,197.0,147.0,133.0,1808.0,7,4.0,16.0,16.0,2.0,2.0,42.9371873,40.078,0.0,2.0,1115.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,1757.0,0.0,1.8419999999999999,1550.0,1.76,25.73333333,2.0,2.0,1.0,25.4,174.0,2.0,1.8419999999999999,6.1131,0.0,1.8,1.0,6.1131552 22 | Sc,21,162.0,15.0,d,3104.0,2.99,97.0,0.188,[Ar] 3d 4s2,332.7,15.8,3.0,3.31,HEX,1814.0,Scandium,4,8,0.556,15.8,215.0,170.0,148.0,1.36,7.042000000000001,#e6e6e6,#ff1493,914.0,892.0,377.8,1383.0,,160.0,,,,229.99999999999997,,329.5,261.0,22.0,6e-07,#e6e6e6,0.11938330000000001,258.0,1570.0,44.955908,4.9999999999999996e-06,True,False,7440-20-2,263.0,144.0,162.0,116.0,114.0,1879.0,11,10.0,20.0,48.0,3.0,18.0,25.00931092,44.955909999999996,1.0,2.0,1814.0,1.36,0.0,0.0,9.0,0.0,4.0,9.0,3.0,3103.0,1.0,3.9,2985.0,1.7,17.8,2.0,18.0,1.36,28.3,144.0,3.0,3.9,1.36,1.0,1.6,1.36,6.56149 23 | Ti,22,147.0,10.6,d,3560.0,4.54,100.0,0.079,[Ar] 3d2 4s2,422.6,18.8,4.0,2.95,HEX,1933.0,Titanium,4,8,0.523,21.9,211.0,160.0,136.0,1.54,8.17,#bfc2c7,#808090,876.0,853.7,473.0,1044.0,140.0,140.0,,,,215.0,,317.5,239.0,5650.0,0.001,#bfc2c7,0.12336369999999999,246.0,1200.0,47.867,0.001,,False,7440-32-6,257.0,132.0,147.0,117.0,108.0,1791.0,43,10.0,51.0,51.0,4.0,8.0,17.63631716,47.867,2.0,2.0,1941.0,1.54,0.0,0.0,8.0,0.0,4.0,8.0,4.0,3560.0,2.0,4.85,4507.0,1.6,14.6,2.0,8.0,1.54,32.6,136.0,4.0,4.85,1.54,2.0,1.4,1.54,6.82812 24 | V,23,134.0,8.35,d,3650.0,6.11,87.0,0.525,[Ar] 3d3 4s2,460.0,17.5,5.0,3.02,BCC,2160.0,Vanadium,4,8,0.485,30.7,206.99999999999997,153.0,134.0,1.63,9.062999999999999,#a6a6ab,#ff1493,859.4,836.8,515.5,832.0,,135.0,,,,204.99999999999997,,314.4,229.0,120.0,0.0025,#a6a6ab,0.12733440000000001,242.0,955.0,50.9415,0.0001,,False,7440-62-2,252.0,122.0,134.0,112.0,106.0,1830.0,47,10.0,54.0,54.0,5.0,51.0,13.84489822,50.9415,3.0,2.0,2183.0,1.63,0.0,0.0,7.0,0.0,4.0,7.0,5.0,3680.0,3.0,5.31,6110.0,1.53,12.4,2.0,51.0,1.63,37.2,125.0,5.0,5.31,1.63,3.0,1.35,1.63,6.746187 25 | Cr,24,130.0,7.23,d,2945.0,7.18,83.0,0.6659999999999999,[Ar] 3d5 4s,342.0,21.0,6.0,2.88,BCC,2130.0,Chromium,4,8,0.488,93.9,206.0,139.0,122.0,1.66,9.77,#8a99c7,#808090,791.3,768.4,397.48,602.0,140.0,140.0,,,,204.99999999999997,,302.3,225.0,102.0,0.0003,#8a99c7,0.13130529999999999,245.0,709.0,51.9961,0.0006000000000000001,,False,7440-47-3,233.0,119.0,128.0,111.0,103.0,1797.0,51,12.0,57.0,55.0,6.0,64.0,12.09293747,51.9961,5.0,1.0,2180.0,1.66,0.0,0.0,5.0,0.0,4.0,6.0,6.0,2944.0,6.0,4.1,7140.0,1.39,11.6,1.0,64.0,1.66,42.2,127.0,6.0,4.1,6.7665,6.0,1.4,1.66,6.76651 26 | Mn,25,135.0,7.39,d,2235.0,7.21,68.0,,[Ar] 3d5 4s2,221.0,13.4,7.0,8.89,CUB,1517.0,Manganese,4,8,0.477,,204.99999999999997,150.0,119.0,1.55,10.34,#9c7ac7,#808090,797.3,774.4,283.3,552.0,147.0,140.0,,,,204.99999999999997,,296.1,224.00000000000003,950.0,0.0002,#9c7ac7,0.1352844,245.0,635.0,54.938044,3e-06,True,False,7439-96-5,242.0,118.0,127.0,105.0,103.0,1774.0,55,9.0,60.0,72.0,7.0,0.0,12.21270447,54.93804,5.0,2.0,1519.0,1.55,0.0,0.0,5.0,0.0,4.0,5.0,7.0,2334.0,5.0,2.98,7470.0,1.39,9.4,2.0,0.0,1.55,47.2,139.0,7.0,0.67,7.434,5.0,1.4,1.55,7.434018 27 | Fe,26,126.0,7.1,d,3023.0,7.874,62.0,0.151,[Ar] 3d6 4s2,340.0,13.8,8.0,2.87,BCC,1808.0,Iron,4,8,0.443,80.4,204.0,142.0,115.99999999999999,1.83,10.64,#e06633,#ffa500,754.0,731.1,415.5,482.0,140.0,140.0,,,,204.99999999999997,,291.2,223.0,56300.0,0.002,#e06633,0.13925320000000002,244.0,548.0,55.845,0.002,,False,7439-89-6,225.99999999999997,117.0,126.0,109.0,102.0,,59,4.0,61.0,71.0,8.0,16.0,11.77736497,55.845,6.0,2.0,1811.0,1.83,0.0,0.0,4.0,0.0,4.0,4.0,8.0,3134.0,4.0,4.28,7874.0,1.32,8.4,2.0,16.0,1.83,52.7,125.0,8.0,4.28,7.9024,4.0,1.4,1.83,7.9024678 28 | Co,27,125.0,6.7,d,3143.0,8.9,55.0,0.66225646,[Ar] 3d7 4s2,389.1,15.48,9.0,2.51,HEX,1768.0,Cobalt,4,8,0.456,100.0,200.0,138.0,111.00000000000001,1.88,10.86,#f090a0,#ff1493,742.7,719.8,426.7,408.0,137.0,135.0,,,,200.0,,287.2,223.0,25.0,2e-05,#f090a0,0.14323629999999998,240.0,461.0,58.933194,4e-06,True,False,7440-48-4,222.00000000000003,116.0,125.0,103.0,96.0,1739.0,63,4.0,64.0,70.0,9.0,64.0,10.99586068,58.93319,7.0,2.0,1768.0,1.88,0.0,0.0,3.0,0.0,4.0,3.0,9.0,3200.0,3.0,4.39,8900.0,1.26,7.5,2.0,64.0,1.88,58.9,126.0,9.0,4.39,7.881,3.0,1.35,1.88,7.88101 29 | Ni,28,124.0,6.6,d,3005.0,8.902,49.0,1.156,[Ar] 3d8 4s2,378.6,17.61,10.0,3.52,FCC,1726.0,Nickel,4,8,0.443,90.9,197.0,124.0,110.00000000000001,1.91,11.13,#50d050,#a52a2a,737.0,714.1,430.1,373.0,135.0,135.0,,,,200.0,,283.4,222.00000000000003,84.0,0.00056,#50d050,0.1472068,240.0,393.0,58.6934,0.0004,,False,7440-02-0,219.0,115.0,124.0,101.0,101.0,1751.0,67,3.0,67.0,69.0,10.0,112.0,10.94128444,58.6934,8.0,2.0,1728.0,1.91,0.0,0.0,2.0,0.0,4.0,2.0,10.0,3186.0,2.0,4.44,8908.0,1.24,6.8,2.0,112.0,1.91,66.2,121.0,10.0,4.44,7.6398,2.0,1.35,1.91,7.639877 30 | Cu,29,128.0,7.1,d,2840.0,8.96,46.5,1.235,[Ar] 3d10 4s,304.6,13.01,11.0,3.61,FCC,1356.6,Copper,4,8,0.385,401.0,196.0,132.0,112.00000000000001,1.9,10.96,#c88033,#a52a2a,655.3,632.4,337.4,253.0,137.0,135.0,,,,200.0,,349.5,225.99999999999997,60.0,0.00025,#c88033,0.15117160000000002,238.0,264.0,63.546,0.003,,False,7440-50-8,217.0,118.0,128.0,115.0,120.0,,71,0.5,72.0,68.0,11.0,118.0,11.82994193,63.546,10.0,1.0,1357.77,1.9,0.0,0.0,0.0,0.0,4.0,1.0,11.0,3200.0,1.0,3.49,8920.0,1.32,6.15,1.0,118.0,1.9,75.1,138.0,1.0,3.49,7.7263,1.0,1.35,1.9,7.72638 31 | Zn,30,138.0,9.2,d,1180.0,7.133,38.67,,[Ar] 3d10 4s2,114.8,7.28,12.0,2.66,HEX,692.73,Zinc,4,8,0.388,116.0,200.99999999999997,122.0,118.0,1.65,9.395,#7d80b0,#a52a2a,608.6,586.0,130.4,284.0,132.0,135.0,,,,210.0,,276.3,229.0,70.0,0.0049,#7d80b0,0.15515179999999998,239.0,276.0,65.38,0.02,,False,7440-66-6,222.00000000000003,121.0,134.0,120.0,,,77,0.3,76.0,74.0,12.0,0.0,15.20568373,65.38,10.0,2.0,692.68,1.65,0.0,0.0,0.0,0.0,4.0,0.0,12.0,1180.0,0.0,1.35,7140.0,1.22,5.816666667000001,2.0,0.0,1.65,10.1,131.0,2.0,1.35,1.65,0.0,1.35,1.65,9.394199 32 | Ga,31,141.0,11.8,p,2676.0,5.91,50.0,0.43,[Ar] 3d10 4s2 4p,270.3,5.59,13.0,4.51,ORC,302.93,Gallium,4,7,0.372,28.1,187.0,122.0,124.0,1.81,10.39,#c28f8f,#ff1493,,,271.96,498.0,,130.0,187.0,,,210.0,438.99999999999994,438.3,246.0,19.0,2.9999999999999997e-05,#c28f8f,0.17237729999999998,232.0,456.0,69.723,0.001,,False,7440-55-3,233.0,125.0,140.0,117.0,121.0,1875.0,83,3.0,81.0,79.0,13.0,29.0,19.61051348,69.723,10.0,2.0,302.91,1.81,0.0,1.0,0.0,0.0,4.0,5.0,13.0,2477.0,1.0,2.81,5904.0,1.22,8.12,3.0,29.0,1.81,18.7,126.0,3.0,2.81,5.9993,1.0,1.3,1.81,5.9993018 33 | Ge,32,137.0,13.6,p,3103.0,5.323,40.0,1.232712,[Ar] 3d10 4s2 4p2,328.0,36.8,14.0,5.66,DIA,1210.6,Germanium,4,5,0.322,60.2,211.0,120.0,121.0,2.01,11.8,#668f8f,#ff1493,,,372.0,354.0,,125.0,,211.0,,210.0,426.99999999999994,428.0,244.0,1.5,5e-05,#668f8f,0.1895892,229.0,365.0,72.63,0.008,,False,7440-56-4,234.0,124.0,144.0,111.0,114.0,1886.0,89,1.0,84.0,84.0,14.0,119.0,22.66097638,72.63,10.0,2.0,1211.4,2.01,0.0,2.0,0.0,0.0,4.0,4.0,14.0,3093.0,2.0,3.85,5323.0,1.2,5.84,4.0,119.0,2.01,29.2,122.0,4.0,3.85,7.8994,2.0,1.25,2.01,7.899435 34 | As,33,139.0,13.1,p,876.0,5.73,30.0,0.804,[Ar] 3d10 4s2 4p3,32.4,,15.0,4.13,RHL,1090.0,Arsenic,4,5,0.328,,185.0,119.0,121.0,2.18,13.08,#bd80e3,#ff1493,,,302.5,246.0,126.0,114.99999999999999,185.0,,,204.99999999999997,415.00000000000006,423.00000000000006,236.0,1.8,0.0037,#bd80e3,0.2068208,188.0,260.0,74.921595,6e-06,True,False,7440-38-2,231.0,121.0,148.0,114.0,106.0,,95,1.0,89.0,90.0,15.0,78.0,21.72396574,74.92159000000001,10.0,2.0,1090.0,2.18,0.0,3.0,0.0,0.0,4.0,3.0,15.0,887.0,3.0,2.96,5727.0,1.19,4.31,5.0,78.0,2.18,41.7,119.0,5.0,2.96,9.7886,3.0,1.15,2.18,9.789 35 | Se,34,140.0,16.5,p,958.1,4.79,28.9,2.02067,[Ar] 3d10 4s2 4p4,59.7,5.23,16.0,4.36,HEX,490.0,Selenium,4,1,,0.52,190.0,120.0,115.99999999999999,2.55,14.34,#ffa100,#ff1493,,,227.2,210.0,117.0,114.99999999999999,190.0,,,190.0,403.0,420.5,229.0,0.05,0.0002,#ffa100,0.2240328,182.0,233.0,78.971,0.008,,False,7782-49-2,224.00000000000003,117.0,140.0,107.0,107.0,1818.0,101,1.0,93.0,95.0,16.0,195.0,27.20880463,78.971,10.0,2.0,494.0,2.55,0.0,4.0,0.0,0.0,4.0,2.0,16.0,958.0,2.0,2.46,4819.0,1.2,3.77,6.0,195.0,2.55,54.6,116.0,6.0,2.46,2.55,2.0,1.15,2.55,9.752392 36 | Br,35,,23.5,p,331.9,3.12,21.0,3.3635882000000006,[Ar] 3d10 4s2 4p5,29.56,10.57,17.0,6.67,ORC,265.9,Bromine,4,6,,0.005,185.0,120.0,113.99999999999999,2.96,15.88,#a62929,#a52a2a,554.4,531.2,111.85,162.0,119.0,114.99999999999999,183.0,,,190.0,395.0,418.9,222.00000000000003,2.4,67.3,#a62929,0.2412578,186.0,187.0,79.904,,,False,7726-95-6,219.0,,117.0,109.0,110.0,1826.0,108,1.0,98.0,100.0,17.0,325.0,42.52782532,79.904,10.0,2.0,265.8,2.96,0.0,5.0,0.0,0.0,4.0,1.0,17.0,332.0,1.0,1.22,3120.0,1.2,3.05,7.0,325.0,2.96,69.0,114.0,7.0,1.22,11.8138,1.0,1.15,2.96,11.81381 37 | Kr,36,,32.2,p,120.85,2.155,16.78,,[Ar] 3d10 4s2 4p6,9.05,,18.0,5.72,FCC,116.6,Krypton,4,2,0.247,0.0095,202.0,115.99999999999999,117.0,,17.54,#5cb8d1,#ff1493,424.6,402.4,,130.0,,,202.0,,,,,414.1,215.0,0.0001,0.00021,#5cb8d1,0.2584813,207.0,136.0,83.798,0.002,,False,7439-90-9,212.0,,,121.0,108.0,1898.0,115,0.02,4.0,4.0,18.0,0.0,37107.494739999995,83.798,10.0,2.0,115.79,0.0,0.0,6.0,0.0,0.0,4.0,0.0,18.0,119.78,0.0,0.11599999999999999,3.75,1.16,2.4844,8.0,0.0,0.0,14.1,110.0,0.0,0.11599999999999999,13.9996,0.0,,3.0,13.9996049 38 | Rb,37,248.0,55.9,s,961.0,1.532,319.8,0.48591999999999996,[Kr] 5s,75.8,2.2,1.0,5.59,BCC,312.2,Rubidium,5,3,0.36,58.2,303.0,220.00000000000003,210.0,0.82,4.177,#702eb0,#ff1493,,,80.9,4769.0,225.0,235.0,,303.0,,290.0,,411.4,325.0,90.0,0.12,#702eb0,0.10468599999999999,321.0,4660.0,85.4678,0.00030000000000000003,,False,7440-17-7,240.0,216.0,248.0,202.0,,1861.0,4,0.3,9.0,9.0,1.0,47.0,92.64095184,85.4678,0.0,1.0,312.46,0.82,0.0,0.0,0.0,0.0,5.0,1.0,1.0,961.0,1.0,0.852,1532.0,2.2,47.27,1.0,47.0,0.82,15.3,211.0,1.0,0.852,0.82,1.0,2.35,0.82,4.177128 39 | Sr,38,215.0,33.7,s,1657.0,2.54,197.2,0.048,[Kr] 5s2,144.0,9.2,2.0,6.08,FCC,1042.0,Strontium,5,4,0.301,,249.00000000000003,195.0,185.0,0.95,5.695,#00ff00,#ff1493,,,164.0,3175.0,195.0,200.0,,249.00000000000003,,254.99999999999997,,364.1,300.0,370.0,7.9,#00ff00,0.1185082,284.0,3230.0,87.62,0.01,,False,7440-24-6,279.0,191.0,215.0,157.0,139.0,1790.0,8,0.2,15.0,15.0,2.0,5.0,55.32313078,87.62,0.0,2.0,1050.0,0.95,0.0,0.0,0.0,0.0,5.0,0.0,2.0,1655.0,0.0,1.72,2630.0,1.95,25.55,2.0,5.0,0.95,20.1,192.0,2.0,1.72,0.95,0.0,2.0,0.95,5.6948672 40 | Y,39,178.0,19.8,d,3611.0,4.47,162.0,0.307,[Kr] 4d 5s2,367.0,11.5,3.0,3.65,HEX,1795.0,Yttrium,5,8,0.284,,231.99999999999997,190.0,163.0,1.22,6.631,#94ffff,#ff1493,967.0,945.9,424.7,,,180.0,,,,240.0,,334.5,271.0,33.0,1.3000000000000001e-05,#94ffff,0.1216986,275.0,2600.0,88.90584,2e-05,True,False,7440-65-5,274.0,162.0,180.0,130.0,124.0,1789.0,12,12.0,19.0,21.0,3.0,30.0,33.01321288,88.90584,1.0,2.0,1799.0,1.22,0.0,0.0,9.0,0.0,5.0,9.0,3.0,3618.0,1.0,4.37,4472.0,1.9,22.7,2.0,30.0,1.22,23.1,162.0,3.0,4.37,1.22,1.0,1.8,1.22,6.21726 41 | Zr,40,160.0,14.1,d,4650.0,6.506,112.0,0.426,[Kr] 4d2 5s2,567.0,19.2,4.0,3.23,HEX,2125.0,Zirconium,5,8,0.281,22.7,223.0,175.0,154.0,1.33,7.808,#94e0e0,#ff1493,,,610.0,,,155.0,,,,229.99999999999997,,312.4,254.0,165.0,2.9999999999999997e-05,#94e0e0,0.12488869999999999,252.0,1360.0,91.224,0.002,,False,7440-67-7,268.0,145.0,160.0,127.0,121.0,1789.0,44,13.0,49.0,49.0,4.0,41.0,23.26594327,91.224,2.0,2.0,2128.0,1.33,0.0,0.0,8.0,0.0,5.0,8.0,4.0,4682.0,2.0,6.25,6511.0,1.75,17.9,2.0,41.0,1.33,27.1,148.0,4.0,6.25,1.33,2.0,1.55,1.33,6.6339 42 | Nb,41,146.0,10.8,d,5015.0,8.57,98.0,0.917406,[Kr] 4d4 5s,680.0,26.8,5.0,3.3,BCC,2741.0,Niobium,5,8,0.268,53.7,218.00000000000003,164.0,147.0,1.6,8.34,#73c2c9,#ff1493,,,733.0,,,145.0,,,,215.0,,316.5,243.00000000000003,20.0,1e-05,#73c2c9,0.1280782,256.0,1140.0,92.90637,2e-05,True,False,7440-03-1,250.99999999999997,134.0,146.0,125.0,116.0,1801.0,48,8.0,52.0,53.0,5.0,86.0,18.00213298,92.90637,4.0,1.0,2750.0,1.6,0.0,0.0,6.0,0.0,5.0,7.0,5.0,5017.0,5.0,7.57,8570.0,1.64,15.7,1.0,86.0,1.6,30.8,137.0,5.0,7.57,6.7588,5.0,1.45,1.6,6.75885 43 | Mo,42,139.0,9.4,d,4885.0,10.22,87.0,0.748,[Kr] 4d5 5s,590.0,28.0,6.0,3.15,BCC,2890.0,Molybdenum,5,8,0.251,,217.0,154.0,138.0,2.16,8.71,#54b5b5,#ff1493,,,658.98,,,145.0,,,,210.0,,305.2,239.0,1.2,0.01,#54b5b5,0.1312672,245.0,1030.0,95.95,0.01,,False,7439-98-7,244.0,130.0,139.0,121.0,113.0,1778.0,52,6.0,55.0,56.0,6.0,72.0,15.50088069,95.95,5.0,1.0,2896.0,2.16,0.0,0.0,5.0,0.0,5.0,6.0,6.0,4912.0,6.0,6.82,10280.0,1.54,12.8,1.0,72.0,2.16,35.5,145.0,6.0,6.82,7.0924,6.0,1.45,2.16,7.09243 44 | Tc,43,136.0,8.5,d,5150.0,11.5,79.0,0.55,[Kr] 4d5 5s2,585.0,23.8,7.0,2.74,HEX,2445.0,Technetium,5,8,0.243,50.6,216.0,147.0,128.0,2.1,8.94,#3b9e9e,#ff1493,,,678.0,,,135.0,,,,204.99999999999997,,299.8,236.0,,,#3b9e9e,0.1344592,244.0,939.0,97.90721,3e-05,,True,7440-26-8,241.0,127.0,136.0,120.0,110.0,1937.0,56,10.0,58.0,59.0,7.0,53.0,14.15101151,97.90720999999999,5.0,2.0,2430.0,1.9,0.0,0.0,5.0,0.0,5.0,5.0,7.0,4538.0,5.0,6.85,11500.0,1.47,11.4,1.0,53.0,1.9,39.9,156.0,7.0,6.85,1.9,5.0,1.35,1.9,7.119381 45 | Ru,44,134.0,8.3,d,4173.0,12.41,72.0,1.05,[Kr] 4d7 5s,,25.5,8.0,2.7,HEX,2583.0,Ruthenium,5,8,0.238,117.0,213.0,146.0,125.0,2.2,9.1,#248f8f,#ff1493,774.0,751.4,650.6,,,130.0,,,,204.99999999999997,,296.3,234.0,0.001,7e-07,#248f8f,0.1376494,246.0,809.0,101.07,0.02,,False,7440-18-8,237.0,125.0,134.0,114.0,103.0,1844.0,60,10.0,63.0,61.0,8.0,101.0,13.56787441,101.07,7.0,1.0,2607.0,2.2,0.0,0.0,3.0,0.0,5.0,4.0,8.0,4423.0,4.0,6.74,12370.0,1.46,9.6,1.0,101.0,2.2,43.2,126.0,8.0,6.74,2.2,4.0,1.3,2.2,7.3605 46 | Rh,45,134.0,8.3,d,4000.0,12.41,66.0,1.137,[Kr] 4d8 5s,494.0,21.8,9.0,3.8,FCC,2239.0,Rhodium,5,8,0.244,150.0,210.0,142.0,125.0,2.28,9.259,#0a7d8c,#ff1493,768.0,745.4,556.0,,,135.0,,,,200.0,,292.9,234.0,0.001,,#0a7d8c,0.1408379,244.0,708.0,102.9055,2e-05,True,False,7440-16-6,233.0,125.0,134.0,110.0,106.0,1803.0,64,10.0,66.0,63.0,9.0,110.0,13.72550981,102.9055,8.0,1.0,2237.0,2.28,0.0,0.0,2.0,0.0,5.0,3.0,9.0,3968.0,3.0,5.75,12450.0,1.42,8.6,1.0,110.0,2.28,47.3,135.0,9.0,5.75,7.4589,3.0,1.35,2.28,7.4589 47 | Pd,46,137.0,8.9,d,3413.0,12.02,26.14,0.562,[Kr] 4d10,372.4,17.24,10.0,3.89,FCC,1825.0,Palladium,5,8,0.244,71.8,210.0,139.0,120.0,2.2,9.402000000000001,#006985,#ff1493,696.0,673.4,376.6,,,140.0,,,,204.99999999999997,,289.9,237.0,0.015,,#006985,0.1440276,215.0,628.0,106.42,0.01,,False,7440-05-3,215.0,128.0,137.0,117.0,112.0,1803.0,68,0.1,69.0,65.0,10.0,54.0,14.69838627,106.42,10.0,0.0,1828.05,2.2,0.0,0.0,0.0,0.0,5.0,0.0,10.0,3236.0,0.0,3.89,12023.0,1.39,4.8,1.0,54.0,2.2,50.9,131.0,10.0,3.89,8.3369,0.0,1.4,2.2,8.33686 48 | Ag,47,144.0,10.3,d,2485.0,10.5,55.0,1.3019999999999998,[Kr] 4d10 5s,254.1,11.95,11.0,4.09,FCC,1235.1,Silver,5,8,0.237,429.0,211.0,145.0,128.0,1.93,11.05,#c0c0c0,#808090,,,284.9,,177.0,160.0,,,,210.0,,314.8,243.00000000000003,0.075,4e-05,#c0c0c0,0.1472165,253.0,341.0,107.8682,0.0002,,False,7440-22-4,225.0,134.0,144.0,139.0,137.0,,72,8.0,71.0,67.0,11.0,126.0,17.07564795,107.8682,10.0,1.0,1234.93,1.93,0.0,0.0,0.0,0.0,5.0,1.0,11.0,2435.0,1.0,2.95,10490.0,1.45,6.99,1.0,126.0,1.93,58.3,153.0,1.0,2.95,1.93,1.0,1.6,1.93,7.576234 49 | Cd,48,154.0,13.1,d,1038.0,8.65,46.0,,[Kr] 4d10 5s2,59.1,6.11,12.0,2.98,HEX,594.1,Cadmium,5,8,0.232,96.9,218.00000000000003,144.0,136.0,1.69,8.995,#ffd98f,#ff1493,,,111.8,,160.0,155.0,,,,220.00000000000003,,284.8,250.0,0.15,0.00011,#ffd98f,0.1504066,249.0,405.0,112.414,0.004,,False,7440-43-9,238.0,138.0,151.0,144.0,,1817.0,78,2.0,75.0,75.0,12.0,0.0,21.58002546,112.414,10.0,2.0,594.22,1.69,0.0,0.0,0.0,0.0,5.0,0.0,12.0,1040.0,0.0,1.16,8650.0,1.44,7.32,2.0,0.0,1.69,10.7,148.0,2.0,1.16,8.9938,0.0,1.55,1.69,8.993822 50 | In,49,166.0,15.7,p,2353.0,7.31,65.0,0.3,[Kr] 4d10 5s2 5p,225.1,3.24,13.0,4.59,TET,429.32,Indium,5,7,0.234,81.8,193.0,142.0,142.0,1.78,9.793,#a67573,#ff1493,,,243.0,779.0,,155.0,193.0,,,220.00000000000003,459.0,446.3,264.0,0.25,0.02,#a67573,0.16423,243.0,643.0,114.818,0.001,,False,7440-74-6,246.0,142.0,158.0,136.0,146.0,1863.0,84,4.0,79.0,80.0,13.0,29.0,26.08265816,114.818,10.0,2.0,429.75,1.78,0.0,1.0,0.0,0.0,5.0,5.0,13.0,2345.0,1.0,2.52,7310.0,1.42,9.65,3.0,29.0,1.78,16.9,144.0,3.0,2.52,5.7863,1.0,1.55,1.78,5.7863552 51 | Sn,50,162.0,16.3,p,2543.0,7.31,53.0,1.112067,[Kr] 4d10 5s2 5p2,296.0,7.07,14.0,5.82,TET,505.1,Tin,5,7,0.222,66.8,217.0,139.0,140.0,1.96,10.79,#668080,#ff1493,,,301.2,659.0,140.0,145.0,217.0,,,225.0,447.0,439.19999999999993,259.0,2.3,4e-06,#668080,0.178052,242.0,715.0,118.71,0.007,,False,7440-31-5,248.0,142.0,163.0,130.0,132.0,,90,6.0,83.0,83.0,14.0,107.0,26.96678526,118.71,10.0,2.0,505.08,1.96,0.0,2.0,0.0,0.0,5.0,4.0,14.0,2875.0,2.0,3.14,7310.0,1.39,7.06,4.0,107.0,1.96,23.9,141.0,4.0,3.14,1.96,2.0,1.45,1.96,7.343917 52 | Sb,51,159.0,18.4,p,1908.0,6.691,43.0,1.046,[Kr] 4d10 5s2 5p3,195.2,20.08,15.0,4.51,RHL,903.9,Antimony,5,5,0.205,24.43,206.0,139.0,140.0,2.05,11.74,#9e63b5,#ff1493,,,264.4,492.0,140.0,145.0,,206.0,,220.00000000000003,434.99999999999994,442.0,252.0,0.2,0.00023999999999999998,#9e63b5,0.19187739999999998,247.0,504.0,121.76,0.001,,False,7440-36-0,246.0,139.0,166.0,133.0,127.0,,96,2.0,88.0,91.0,15.0,103.0,30.19142344,121.76,10.0,2.0,903.78,2.05,0.0,3.0,0.0,0.0,5.0,3.0,15.0,1860.0,3.0,2.75,6697.0,1.39,6.6,5.0,103.0,2.05,32.1,138.0,5.0,2.75,8.6083,3.0,1.45,2.05,8.608389 53 | Te,52,160.0,20.5,p,1263.0,6.24,38.0,1.9708759999999999,[Kr] 4d10 5s2 5p4,49.8,17.91,16.0,4.45,HEX,722.7,Tellurium,5,5,0.201,14.3,206.0,138.0,136.0,2.1,12.76,#d47a00,#ff1493,,,196.6,445.0,133.0,140.0,206.0,,,210.0,423.00000000000006,447.0,244.0,0.001,,#d47a00,0.20569920000000003,199.0,471.0,127.6,0.03,,False,13494-80-9,242.0,137.0,160.0,128.0,121.0,1782.0,102,4.0,92.0,94.0,16.0,190.0,33.95668872,127.6,10.0,2.0,722.66,2.1,0.0,4.0,0.0,0.0,5.0,2.0,16.0,1261.0,2.0,2.19,6240.0,1.38,5.5,6.0,190.0,2.1,40.4,135.0,6.0,2.19,2.1,2.0,1.4,2.1,9.00966 54 | I,53,,25.7,p,457.5,4.93,32.9,3.0590368,[Kr] 4d10 5s2 5p5,41.95,15.52,17.0,7.72,ORC,386.7,Iodine,5,6,,,198.0,139.0,133.0,2.66,13.95,#940094,#a020f0,608.2,583.5,106.757,385.0,140.0,140.0,198.0,,,210.0,415.00000000000006,450.0,236.0,0.45,0.06,#940094,0.21951759999999998,204.0,389.0,126.90447,3.0000000000000004e-05,True,False,7553-56-2,238.0,,139.0,129.0,125.0,1811.0,109,1.3,97.0,99.0,17.0,295.0,42.65885747,126.90446999999999,10.0,2.0,386.85,2.66,0.0,5.0,0.0,0.0,5.0,1.0,17.0,457.3,1.0,1.11,4940.0,1.39,5.025,7.0,295.0,2.66,48.9,133.0,7.0,1.11,10.4512,1.0,1.4,2.66,10.45126 55 | Xe,54,,42.9,p,166.1,3.52,27.32,-0.055999999999999994,[Kr] 4d10 5s2 5p6,12.65,,18.0,6.2,FCC,161.3,Xenon,5,2,0.158,0.0057,216.0,140.0,131.0,2.6,15.27,#429eb0,#ff1493,499.6,478.1,,,,,216.0,,,,,440.4,227.99999999999997,2.9999999999999997e-05,5e-05,#429eb0,0.2333511,228.0,302.0,131.293,0.006,,False,7440-63-3,231.99999999999997,,,135.0,122.0,1898.0,116,0.2,5.0,5.0,18.0,0.0,36952.92402,131.293,10.0,2.0,161.3,2.6,0.0,6.0,0.0,0.0,5.0,0.0,18.0,165.0,0.0,0.16,5.9,1.4,4.044,8.0,0.0,2.6,67.5,130.0,0.0,0.16,2.6,0.0,,2.6,12.1298431 56 | Cs,55,267.0,70.0,s,951.6,1.873,400.9,0.47162600000000005,[Xe] 6s,68.3,2.09,1.0,6.05,BCC,301.6,Cesium,6,3,0.241,35.9,343.0,244.0,231.99999999999997,0.79,3.898,#57178f,#ff1493,,,76.5,,237.0,260.0,,343.0,,300.0,,451.69999999999993,344.0,3.0,0.0003,#57178f,0.1542125,348.0,6660.0,132.90545196,6.000000000000001e-08,True,False,7440-46-2,249.00000000000003,235.0,267.0,209.0,,1860.0,5,0.7,8.0,8.0,1.0,46.0,117.4560158,132.90545,0.0,1.0,301.59,0.79,0.0,0.0,0.0,0.0,6.0,1.0,1.0,944.0,1.0,0.804,1879.0,2.44,59.42,1.0,46.0,0.79,12.1,225.0,1.0,0.804,3.8939,1.0,2.6,0.79,3.893905548 57 | Ba,56,222.0,39.0,s,1910.0,3.5,272.0,0.14462,[Xe] 6s2,142.0,7.66,2.0,5.02,BCC,1002.0,Barium,6,4,0.192,,268.0,215.0,196.0,0.89,5.211,#00c900,#ffa500,,,179.1,,210.0,215.0,,268.0,,270.0,,370.3,307.0,425.0,0.013000000000000001,#00c900,0.1586786,303.0,5540.0,137.327,0.007,,False,7440-39-3,293.0,198.0,222.0,161.0,149.0,1808.0,9,10.0,14.0,14.0,2.0,14.0,64.96928167,137.327,0.0,2.0,1000.0,0.89,0.0,0.0,0.0,0.0,6.0,0.0,2.0,2143.0,0.0,1.9,3510.0,2.15,39.7,2.0,14.0,0.89,14.8,198.0,2.0,1.9,5.2116,0.0,2.15,0.89,5.211664 58 | La,57,187.0,22.5,d,3730.0,6.15,215.0,0.47,[Xe] 5d 6s2,402.0,8.5,3.0,3.75,HEX,1194.0,Lanthanum,6,9,0.197,13.4,243.00000000000003,206.99999999999997,180.0,1.1,,#70d4ff,#ff1493,1013.0,991.9,431.0,,,195.0,,,,250.0,,352.2,278.0,39.0,3.4e-06,#70d4ff,0.163142,298.0,3730.0,138.90547,7.000000000000001e-05,,False,7439-91-0,284.0,169.0,187.0,139.0,139.0,1839.0,13,20.0,33.0,32.0,3.0,48.0,37.53064612,138.90547,1.0,2.0,1193.0,1.1,0.0,0.0,9.0,0.0,6.0,9.0,3.0,3737.0,1.0,4.47,6146.0,2.07,31.1,2.0,48.0,1.1,16.8,169.0,3.0,4.47,5.5769,1.0,1.95,1.1,5.5769 59 | Ce,58,181.0,21.0,f,3699.0,6.757,205.0,0.65,[Xe] 4f 5d 6s2,398.0,5.2,,5.16,FCC,1072.0,Cerium,6,9,0.205,11.3,242.0,204.0,163.0,1.12,,#ffffc7,#ff1493,,,420.1,,,185.0,,,,,,355.6,274.0,66.5,1.2e-06,#ffffc7,0.16760999999999998,288.0,3480.0,140.116,0.001,,False,7440-45-1,282.0,,,137.0,131.0,1803.0,15,20.0,32.0,31.0,3.0,50.0,34.78450148,140.116,1.0,2.0,1071.0,1.12,13.0,0.0,9.0,1.0,6.0,22.0,4.0,3633.0,1.0,4.32,6689.0,2.04,29.6,2.0,50.0,1.12,0.1,183.0,4.0,4.32,5.5387,1.0,1.85,1.12,5.5386 60 | Pr,59,182.0,20.8,f,3785.0,6.773,216.0,0.9620000000000001,[Xe] 4f3 6s2,331.0,11.3,,3.67,HEX,1204.0,Praseodymium,6,9,0.192,12.5,240.0,202.99999999999997,176.0,1.13,,#d9ffc7,#ff1493,,,356.9,,,185.0,,,,,,360.6,273.0,9.2,6.4e-07,#d9ffc7,0.17207999999999998,292.0,3760.0,140.90766,2e-05,True,False,7440-10-0,286.0,,,138.0,128.0,1885.0,17,20.0,31.0,30.0,3.0,50.0,35.23917573,140.90766000000002,0.0,2.0,1204.0,1.13,11.0,0.0,0.0,3.0,6.0,11.0,5.0,3563.0,3.0,3.7,6640.0,2.03,28.2,2.0,50.0,1.13,2.0,182.0,5.0,3.7,5.473,3.0,1.85,1.13,5.473 61 | Nd,60,182.0,20.6,f,3341.0,7.007,208.0,1.916,[Xe] 4f4 6s2,289.0,7.1,,3.66,HEX,1294.0,Neodymium,6,9,0.205,,239.0,200.99999999999997,174.0,1.14,,#c7ffc7,#ff1493,,,326.9,,,185.0,,,,,,357.5,273.0,41.5,2.8e-06,#c7ffc7,0.176539,295.0,3560.0,144.242,0.003,,False,7440-00-8,284.0,,,137.0,,1925.0,19,20.0,30.0,29.0,3.0,50.0,34.16905488,144.242,0.0,2.0,1294.0,1.14,10.0,0.0,0.0,4.0,6.0,10.0,6.0,3373.0,4.0,3.4,7010.0,2.01,31.4,2.0,50.0,1.14,1.5,181.0,6.0,3.4,5.525,4.0,1.85,1.14,5.525 62 | Pm,61,,,f,3000.0,7.2,200.0,,[Xe] 4f5 6s2,,,,,,1441.0,Promethium,6,9,0.185,17.9,238.0,199.0,173.0,,,#a3ffc7,#ff1493,,,,,,185.0,,,,,,354.7,272.0,,,#a3ffc7,0.1810032,,3340.0,144.91276,2e-05,,True,7440-12-2,283.0,,,135.0,,1945.0,21,20.0,29.0,28.0,3.0,50.0,33.14754856,144.91276000000002,0.0,2.0,1373.0,1.13,9.0,0.0,0.0,5.0,6.0,9.0,7.0,3273.0,5.0,3.23,7264.0,1.99,30.1,2.0,50.0,1.13,120.0,181.0,7.0,,5.582000000000001,5.0,1.85,1.13,5.582 63 | Sm,62,181.0,19.9,f,2064.0,7.52,192.0,,[Xe] 4f6 6s2,165.0,8.9,,9.0,RHL,1350.0,Samarium,6,9,0.18,,236.0,198.0,172.0,1.17,,#8fffc7,#ff1493,,,206.7,,,185.0,,,,,,352.0,271.0,7.05,4.5e-07,#8fffc7,0.185468,290.0,3130.0,150.36,0.02,,False,7440-19-9,280.0,,,134.0,,1879.0,23,20.0,28.0,27.0,3.0,50.0,33.95681901,150.36,0.0,2.0,1345.0,1.17,8.0,0.0,0.0,6.0,6.0,8.0,8.0,2076.0,6.0,2.14,7353.0,1.98,28.8,2.0,50.0,1.17,5.2,180.0,8.0,2.14,1.17,6.0,1.85,1.17,5.64371 64 | Eu,63,199.0,28.9,f,1870.0,5.243,184.0,0.8640000000000001,[Xe] 4f7 6s2,176.0,,,4.61,BCC,1095.0,Europium,6,9,0.176,13.9,235.0,198.0,168.0,,,#61ffc7,#ff1493,,,177.4,,,185.0,,,,,,349.3,294.0,2.0,1.3e-07,#61ffc7,0.189935,287.0,2940.0,151.964,0.001,,False,7440-53-1,280.0,,,134.0,,1901.0,25,20.0,18.0,17.0,3.0,50.0,48.12129236,151.964,0.0,2.0,1095.0,1.2,7.0,0.0,0.0,7.0,6.0,7.0,9.0,1800.0,7.0,1.86,5244.0,1.98,27.7,2.0,50.0,1.2,,199.0,9.0,1.86,5.6703,7.0,1.85,1.2,5.670385 65 | Gd,64,179.0,19.9,f,3539.0,7.9,158.0,,[Xe] 4f7 5d 6s2,398.0,,,3.64,HEX,1586.0,Gadolinium,6,9,0.23,,234.0,196.0,169.0,1.2,,#45ffc7,#ff1493,,,397.5,,,180.0,,,,,,336.8,271.0,6.2,7e-07,#45ffc7,0.1944,283.0,2340.0,157.25,0.03,,False,7440-54-2,277.0,,,135.0,132.0,1880.0,27,20.0,27.0,26.0,3.0,50.0,33.04972431,157.25,1.0,2.0,1586.0,1.2,7.0,0.0,9.0,7.0,6.0,16.0,10.0,3523.0,8.0,4.14,7901.0,1.96,23.5,2.0,50.0,1.2,8.6,179.0,10.0,4.14,6.1498,8.0,1.8,1.2,6.149796 66 | Tb,65,180.0,19.2,f,3296.0,8.229,170.0,1.165,[Xe] 4f9 6s2,389.0,,,3.6,HEX,1629.0,Terbium,6,9,0.183,11.1,233.0,194.0,168.0,,,#30ffc7,#ff1493,,,388.7,,,175.0,,,,,,345.1,270.0,1.2,1.4e-07,#30ffc7,0.198863,279.0,2590.0,158.92535,2e-05,True,False,7440-27-9,276.0,,,135.0,,1843.0,29,20.0,26.0,25.0,3.0,50.0,32.10949276,158.92535,0.0,2.0,1629.0,1.1,5.0,0.0,0.0,9.0,6.0,5.0,11.0,3503.0,5.0,4.05,8219.0,1.94,25.5,2.0,50.0,1.1,2.4,176.0,11.0,4.05,1.1,5.0,1.75,1.1,5.8638 67 | Dy,66,180.0,19.0,f,2835.0,8.55,163.0,0.35200000000000004,[Xe] 4f10 6s2,291.0,,,3.59,HEX,1685.0,Dysprosium,6,9,0.173,10.7,231.0,192.0,167.0,1.22,,#1fffc7,#ff1493,,,290.4,,,175.0,,,,,,342.8,290.0,5.2,9.1e-07,#1fffc7,0.20332999999999998,287.0,2430.0,162.5,0.001,,False,7429-91-6,275.0,,,133.0,,1886.0,31,15.0,25.0,24.0,3.0,50.0,31.55699985,162.5,0.0,2.0,1685.0,1.22,4.0,0.0,0.0,10.0,6.0,4.0,12.0,2840.0,4.0,3.04,8551.0,1.92,24.5,2.0,50.0,1.22,4.3,175.0,12.0,3.04,5.9389,4.0,1.75,1.22,5.93905 68 | Ho,67,179.0,18.7,f,2968.0,8.795,156.0,,[Xe] 4f11 6s2,301.0,,,3.58,HEX,1747.0,Holmium,6,9,0.164,,229.99999999999997,192.0,166.0,1.23,,#00ff9c,#ff1493,,,300.6,,,175.0,,,,,,340.9,267.0,1.3,2.2e-07,#00ff9c,0.20779499999999998,281.0,2280.0,164.93033,2e-05,True,False,7440-60-0,273.0,,,133.0,,1878.0,33,10.0,24.0,23.0,3.0,50.0,31.14037991,164.93033,0.0,2.0,1747.0,1.23,3.0,0.0,0.0,11.0,6.0,3.0,13.0,2973.0,3.0,3.14,8795.0,1.92,23.6,2.0,50.0,1.23,5.2,174.0,13.0,3.14,6.0215,3.0,1.75,1.23,6.0215 69 | Er,68,178.0,18.4,f,3136.0,9.06,150.0,,[Xe] 4f12 6s2,317.0,,,3.56,HEX,1802.0,Erbium,6,9,0.168,,229.0,189.0,165.0,1.24,,#00e675,#ff1493,,,316.4,,,175.0,,,,,,339.1,267.0,3.5,8.7e-07,#00e675,0.212261,283.0,2150.0,167.259,0.003,,False,7440-52-0,272.0,,,133.0,,1843.0,35,10.0,23.0,22.0,3.0,50.0,30.63606837,167.259,0.0,2.0,1770.0,1.24,2.0,0.0,0.0,12.0,6.0,2.0,14.0,3141.0,2.0,3.29,9066.0,1.89,22.7,2.0,50.0,1.24,4.7,173.0,14.0,3.29,6.0177,2.0,1.75,1.24,6.1077 70 | Tm,69,177.0,18.1,f,2220.0,9.321,144.0,1.0290000000000001,[Xe] 4f13 6s2,232.0,,,3.54,HEX,1818.0,Thulium,6,9,0.16,,227.0,190.0,164.0,1.25,,#00d452,#ff1493,,,232.2,,,175.0,,,,,,337.4,267.0,0.52,1.7e-07,#00d452,0.2167244,279.0,2020.0,168.93422,2e-05,True,False,7440-30-4,271.0,,,131.0,,1879.0,37,15.0,22.0,20.0,3.0,50.0,30.09638585,168.93421999999998,0.0,2.0,1818.0,1.25,1.0,0.0,0.0,13.0,6.0,1.0,15.0,2223.0,1.0,2.42,9321.0,1.9,21.8,2.0,50.0,1.25,4.6,173.0,15.0,2.42,1.25,1.0,1.75,1.25,6.18431 71 | Yb,70,194.0,24.8,f,1466.0,6.9654,139.0,-0.02,[Xe] 4f14 6s2,159.0,3.35,,5.49,FCC,1097.0,Ytterbium,6,9,0.145,,225.99999999999997,187.0,170.0,,,#00bf38,#ff1493,,,155.6,,,175.0,,,,,,335.5,279.0,3.2,8.2e-07,#00bf38,0.22119,280.0,1910.0,173.045,0.01,,False,7440-64-4,277.0,,,129.0,,1878.0,39,6.0,17.0,18.0,3.0,50.0,43.73967194,173.054,0.0,2.0,1092.0,1.1,0.0,0.0,0.0,14.0,6.0,0.0,16.0,1469.0,0.0,1.6,6570.0,1.87,20.9,2.0,50.0,1.1,1.3,194.0,16.0,1.6,1.06,0.0,1.75,1.1,6.25416 72 | Lu,71,175.0,17.8,f,3668.0,9.8404,137.0,0.34,[Xe] 4f14 5d 6s2,414.0,,,3.51,HEX,1936.0,Lutetium,6,8,0.155,,224.00000000000003,187.0,162.0,1.0,6.455,#00ab24,#ff1493,992.0,970.6,427.6,,,175.0,,,,,,364.0,265.0,0.8,1.5e-07,#00ab24,0.22565,274.0,2020.0,174.9668,0.0001,,False,7439-94-3,270.0,,,131.0,131.0,1907.0,41,7.0,21.0,19.0,3.0,50.0,29.52403191,174.9668,1.0,2.0,1936.0,1.27,0.0,0.0,9.0,14.0,6.0,9.0,17.0,3675.0,1.0,4.43,9841.0,1.87,21.9,2.0,50.0,1.27,7.5,172.0,3.0,4.43,5.4258,1.0,1.75,1.27,5.425871 73 | Hf,72,167.0,13.6,d,5470.0,13.31,103.0,0.013999999999999999,[Xe] 4f14 5d2 6s2,575.0,25.1,4.0,3.2,HEX,2503.0,Hafnium,6,8,0.146,23.0,223.0,175.0,152.0,1.3,6.83,#4dc2ff,#ff1493,,,618.4,,,155.0,,,,225.0,,314.1,252.99999999999997,3.0,7.000000000000001e-06,#4dc2ff,0.229987,263.0,1040.0,178.49,0.02,,False,7440-58-6,264.0,144.0,159.0,128.0,122.0,1923.0,45,6.0,50.0,50.0,4.0,0.0,22.26871119,178.49,2.0,2.0,2506.0,1.3,0.0,0.0,8.0,14.0,6.0,8.0,18.0,4876.0,2.0,6.44,13310.0,1.75,16.2,2.0,0.0,1.3,14.2,150.0,4.0,6.44,6.825,2.0,1.55,1.3,6.82507 74 | Ta,73,149.0,10.9,d,5698.0,16.654,74.0,0.322,[Xe] 4f14 5d3 6s2,758.0,24.7,5.0,3.31,BCC,3269.0,Tantalum,6,8,0.14,57.5,222.00000000000003,170.0,146.0,1.5,7.93,#4da6ff,#ff1493,,,782.0,,,145.0,,,,220.00000000000003,,317.0,243.00000000000003,2.0,2e-06,#4da6ff,0.23458099999999998,253.0,887.0,180.94788,2e-05,,False,7440-25-7,258.0,134.0,146.0,126.0,119.0,1802.0,49,20.0,53.0,52.0,5.0,31.0,18.04672956,180.94788,3.0,2.0,3290.0,1.5,0.0,0.0,7.0,14.0,6.0,7.0,19.0,5731.0,3.0,8.1,16650.0,1.7,13.1,2.0,31.0,1.5,21.6,138.0,5.0,8.1,1.5,3.0,1.45,1.5,7.54957 75 | W,74,141.0,9.53,d,5930.0,19.3,68.0,0.81626,[Xe] 4f14 5d4 6s2,824.0,35.0,6.0,3.16,BCC,3680.0,Tungsten,6,8,0.133,173.0,218.00000000000003,162.0,137.0,1.7,8.67,#2194d6,#ff1493,,,851.0,,,135.0,,,,210.0,,309.6,239.0,1.25,0.0001,#2194d6,0.2390504,257.0,757.0,183.84,0.01,,False,7440-33-7,252.99999999999997,130.0,139.0,120.0,115.0,1783.0,53,15.0,56.0,57.0,6.0,79.0,15.85873442,183.84,4.0,2.0,3695.0,2.36,0.0,0.0,6.0,14.0,6.0,6.0,20.0,5828.0,4.0,8.9,19250.0,1.62,11.1,2.0,79.0,2.36,31.4,146.0,6.0,8.9,2.36,4.0,1.35,2.36,7.86403 76 | Re,75,137.0,8.85,d,5900.0,21.02,62.0,0.15,[Xe] 4f14 5d5 6s2,704.0,34.0,7.0,2.76,HEX,3453.0,Rhenium,6,8,0.138,48.0,216.0,151.0,131.0,1.9,9.46,#267dab,#ff1493,,,774.0,,,135.0,,,,204.99999999999997,,295.4,237.0,0.0007,4e-06,#267dab,0.24351639999999997,249.0,663.0,186.207,0.001,,False,7440-15-5,249.00000000000003,128.0,137.0,119.0,110.0,1925.0,57,3.0,59.0,58.0,7.0,15.0,14.71033423,186.207,5.0,2.0,3459.0,1.9,0.0,0.0,5.0,14.0,6.0,5.0,21.0,5869.0,5.0,8.03,21020.0,1.51,9.7,2.0,15.0,1.9,34.6,159.0,7.0,8.03,7.8335,5.0,1.35,1.9,7.83352 77 | Os,76,135.0,8.43,d,5300.0,22.57,57.0,1.1,[Xe] 4f14 5d6 6s2,738.0,31.7,8.0,2.74,HEX,3327.0,Osmium,6,8,0.131,,216.0,144.0,129.0,2.2,9.78,#266696,#ff1493,,,787.0,,,130.0,,,,200.0,,312.0,235.0,0.0015,,#266696,0.24798449999999997,248.0,584.0,190.23,0.03,,False,7440-04-2,244.0,126.0,135.0,116.0,109.0,1804.0,61,3.0,62.0,60.0,8.0,106.0,13.98369767,190.23,6.0,2.0,3306.0,2.2,0.0,0.0,4.0,14.0,6.0,4.0,22.0,5285.0,4.0,8.17,22590.0,1.44,8.5,2.0,106.0,2.2,44.5,128.0,8.0,8.17,8.4382,4.0,1.3,2.2,8.43823 78 | Ir,77,136.0,8.54,d,4403.0,22.42,54.0,1.5638,[Xe] 4f14 5d7 6s2,604.0,27.61,9.0,3.84,FCC,2683.0,Iridium,6,8,0.133,147.0,213.0,141.0,122.0,2.2,9.96,#175487,#ff1493,,,669.0,,,135.0,,,,200.0,,284.0,236.0,0.001,,#175487,0.25106,241.0,522.0,192.217,0.003,,False,7439-88-5,233.0,127.0,136.0,115.0,107.0,1804.0,65,7.0,65.0,62.0,9.0,151.0,14.14855047,192.217,7.0,2.0,2739.0,2.2,0.0,0.0,3.0,14.0,6.0,3.0,23.0,4701.0,3.0,6.94,22560.0,1.41,7.6,2.0,151.0,2.2,48.0,137.0,9.0,6.94,8.967,3.0,1.35,2.2,8.96702 79 | Pt,78,139.0,9.1,d,4100.0,21.45,48.0,2.128,[Xe] 4f14 5d9 6s,470.0,21.76,10.0,3.92,FCC,2045.0,Platinum,6,8,0.133,71.6,213.0,136.0,123.0,2.2,10.16,#d0d0e0,#ff1493,,,565.7,,,135.0,,,,204.99999999999997,,275.4,239.0,0.005,,#d0d0e0,0.25690999999999997,229.0,470.0,195.084,0.009000000000000001,,False,7440-06-4,229.99999999999997,130.0,139.0,112.0,110.0,1735.0,69,4.0,68.0,64.0,10.0,205.0,15.36046351,195.084,9.0,1.0,2041.4,2.28,0.0,0.0,1.0,14.0,6.0,2.0,24.0,4098.0,2.0,5.84,21090.0,1.36,6.5,1.0,205.0,2.28,51.7,128.0,10.0,5.84,8.9588,2.0,1.35,2.28,8.95883 80 | Au,79,146.0,10.2,d,3080.0,19.3,36.0,2.30863,[Xe] 4f14 5d10 6s,340.0,12.68,11.0,4.08,FCC,1337.58,Gold,6,8,0.129,318.0,214.0,136.0,124.0,2.4,11.33,#ffd123,#daa520,,,368.2,,,135.0,,,,210.0,,329.3,243.00000000000003,0.004,4e-06,#ffd123,0.26137,232.0,427.0,196.966569,4.9999999999999996e-06,True,False,7440-57-5,225.99999999999997,134.0,144.0,121.0,123.0,,73,3.0,70.0,66.0,11.0,223.0,16.94706362,196.96657,10.0,1.0,1337.33,2.54,0.0,0.0,0.0,14.0,6.0,1.0,25.0,3129.0,1.0,3.81,19300.0,1.36,5.8,1.0,223.0,2.54,57.2,144.0,1.0,3.81,9.2255,1.0,1.35,2.54,9.225553 81 | Hg,80,157.0,14.8,d,629.73,13.546,33.91,,[Xe] 4f14 5d10 6s2,58.5,2.295,12.0,2.99,RHL,234.28,Mercury,6,8,0.138,8.3,223.0,132.0,133.0,1.9,10.44,#b8b8d0,#ff1493,,,61.38,,,150.0,,,,204.99999999999997,,270.5,252.99999999999997,0.085,2.9999999999999997e-05,#b8b8d0,0.16899999999999998,245.0,268.0,200.592,0.003,,False,7439-97-6,229.0,139.0,151.0,142.0,,,79,0.34,74.0,76.0,12.0,0.0,24.61174207,200.592,10.0,2.0,234.32,2.0,0.0,0.0,0.0,14.0,6.0,0.0,26.0,629.73,0.0,0.67,13534.0,1.32,5.36,2.0,0.0,2.0,7.8,149.0,2.0,0.67,10.4375,0.0,1.5,2.0,10.437504 82 | Tl,81,171.0,17.2,p,1730.0,11.85,50.0,0.377,[Xe] 4f14 5d10 6s2 6p,162.4,4.31,13.0,3.46,HEX,576.6,Thallium,6,7,0.128,46.1,196.0,145.0,144.0,1.8,,#a6544d,#ff1493,,,182.2,,190.0,190.0,196.0,,,220.00000000000003,,434.69999999999993,259.0,0.85,1.9e-05,#a6544d,0.173447,247.0,509.0,204.38,,,False,7440-28-0,242.0,144.0,160.0,142.0,150.0,1861.0,85,2.0,78.0,81.0,13.0,19.0,28.64087656,204.38,10.0,2.0,577.0,1.62,0.0,1.0,0.0,14.0,6.0,5.0,27.0,1746.0,1.0,1.88,11850.0,1.45,7.55,3.0,19.0,1.62,12.5,148.0,3.0,1.88,1.62,1.0,1.9,1.62,6.108287 83 | Pb,82,175.0,18.3,p,2013.0,11.35,47.0,0.35674316,[Xe] 4f14 5d10 6s2 6p2,177.8,4.77,14.0,4.95,FCC,600.65,Lead,6,7,0.159,35.3,202.0,146.0,144.0,1.8,10.97,#575961,#ff1493,,,195.2,,,,202.0,,,229.99999999999997,,429.7,274.0,14.0,2.9999999999999997e-05,#575961,0.17791099999999999,260.0,534.0,207.2,0.1,,False,7439-92-1,249.00000000000003,150.0,170.0,135.0,137.0,,91,3.0,82.0,82.0,14.0,35.0,30.34142301,207.2,10.0,2.0,600.61,2.33,0.0,2.0,0.0,14.0,6.0,4.0,28.0,2022.0,2.0,2.03,11340.0,1.46,6.995,4.0,35.0,2.33,18.1,147.0,4.0,2.03,7.4166,2.0,1.8,2.33,7.4166796 84 | Bi,83,170.0,21.3,p,1883.0,9.747,48.0,0.942362,[Xe] 4f14 5d10 6s2 6p3,172.0,11.0,15.0,4.75,RHL,544.5,Bismuth,6,7,0.124,7.9,206.99999999999997,148.0,151.0,1.9,11.9,#9e4fb5,#ff1493,,,209.6,,148.0,160.0,,206.99999999999997,,229.99999999999997,,437.0,266.0,0.0085,2e-05,#9e4fb5,0.182377,254.0,513.0,208.9804,1e-05,True,False,7440-69-9,250.0,151.0,178.0,141.0,135.0,,97,4.0,87.0,92.0,15.0,91.0,35.48345908,208.9804,10.0,2.0,544.4,2.02,0.0,3.0,0.0,14.0,6.0,3.0,29.0,1837.0,3.0,2.18,9780.0,1.48,0.4,5.0,91.0,2.02,23.8,146.0,5.0,2.18,7.2855,3.0,1.6,2.02,7.285516 85 | Po,84,176.0,22.7,p,1235.0,9.32,44.0,1.9,[Xe] 4f14 5d10 6s2 6p4,102.9,10.0,16.0,3.35,SC,527.0,Polonium,6,5,0.125,,197.0,140.0,145.0,2.0,13.0,#ab5c00,#ff1493,,,,,,190.0,,197.0,,,,470.9,259.0,2e-10,1.5e-14,#ab5c00,0.186842,,424.0,209.0,,,True,7440-08-6,250.0,,,135.0,129.0,1898.0,103,4.0,91.0,93.0,16.0,183.0,37.74040639,208.98243,10.0,2.0,527.0,2.0,0.0,4.0,0.0,14.0,6.0,2.0,30.0,1235.0,2.0,1.5,9196.0,1.4,6.8,6.0,183.0,2.0,31.0,,6.0,1.5,8.414,2.0,1.9,2.0,8.414 86 | At,85,,,p,610.0,,42.0,2.8,[Xe] 4f14 5d10 6s2 6p5,,,17.0,,,575.0,Astatine,6,6,,,202.0,150.0,147.0,2.2,14.1,#754f45,#ff1493,,,,,,,,202.0,,,,475.0,250.99999999999997,,,#754f45,0.19130999999999998,,351.0,210.0,,,True,7440-68-8,247.00000000000003,,,138.0,138.0,1940.0,110,4.0,96.0,98.0,17.0,270.0,,209.98715,10.0,2.0,575.0,2.2,0.0,5.0,0.0,14.0,6.0,1.0,31.0,,1.0,,,1.5,6.0,7.0,270.0,2.2,40.0,,7.0,,9.3175,1.0,,2.2,9.31751 87 | Rn,86,,,p,211.4,4.4,35.0,,[Xe] 4f14 5d10 6s2 6p6,18.1,,18.0,,FCC,202.0,Radon,6,2,0.094,0.0036,220.00000000000003,150.0,142.0,,15.4,#428296,#ffffff,,,,,,,,220.00000000000003,,,,476.49999999999994,243.00000000000003,4e-13,6e-16,#428296,0.195772,240.0,408.0,222.0,,,True,10043-92-2,243.00000000000003,,,145.0,133.0,1898.0,117,2.0,6.0,6.0,18.0,0.0,37887.79955,222.01757999999998,10.0,2.0,202.0,0.0,0.0,6.0,0.0,14.0,6.0,0.0,32.0,211.3,0.0,0.20199999999999999,9.73,1.5,5.3,8.0,0.0,0.0,26.0,145.0,0.0,0.20199999999999999,10.7485,0.0,,2.2,10.7485 88 | Fr,87,,,s,950.0,,317.8,0.486,[Rn] 7s,,15.0,1.0,,BCC,300.0,Francium,7,3,,,348.0,260.0,223.0,0.7,,#420066,#ffffff,,,,,,,,348.0,,,,490.00000000000006,364.0,,,#420066,0.08731,,,223.0,,,True,7440-73-5,258.0,,,218.0,,1939.0,6,2.4,7.0,7.0,1.0,47.0,,223.01973999999998,0.0,1.0,,0.79,0.0,0.0,0.0,0.0,7.0,1.0,1.0,,1.0,,,2.6,47.85,1.0,47.0,0.79,15.0,,1.0,,4.0727,1.0,,0.7,4.0727409 89 | Ra,88,,45.0,s,1413.0,5.5,246.0,0.1,[Rn] 7s2,113.0,9.6,2.0,,,973.0,Radium,7,4,0.12,,283.0,221.0,200.99999999999997,0.9,,#007d00,#ffffff,,,159.0,,,215.0,,283.0,,,,367.7,327.0,9e-07,8.9e-11,#007d00,0.09788999999999999,,,226.0,,,True,7440-14-4,292.0,,,173.0,159.0,1898.0,10,4.0,13.0,13.0,2.0,10.0,75.05812023,226.02541000000002,0.0,2.0,973.0,0.89,0.0,0.0,0.0,0.0,7.0,0.0,2.0,2010.0,0.0,1.66,5000.0,2.21,38.3,2.0,10.0,0.89,19.0,,2.0,1.66,5.2784,0.0,2.15,0.9,5.278424 90 | Ac,89,188.0,22.54,d,3470.0,,203.0,0.35,[Rn] 6d 7s2,292.9,10.5,3.0,5.31,FCC,1320.0,Actinium,7,10,,,247.00000000000003,215.0,186.0,1.1,,#70abfa,#ffffff,,,406.0,,,195.0,,,,,,347.8,308.0,5.5e-10,,#70abfa,0.10032999999999999,280.0,,227.0,,,True,7440-34-8,293.0,,,153.0,140.0,1899.0,14,12.0,48.0,33.0,3.0,34.0,37.43308629999999,227.02775,1.0,2.0,1323.0,1.1,0.0,0.0,9.0,0.0,7.0,9.0,3.0,3473.0,1.0,4.25,10070.0,2.15,32.1,2.0,34.0,1.1,80.0,,3.0,4.25,5.17,1.0,1.95,1.1,5.380226 91 | Th,90,180.0,19.8,f,5060.0,11.78,217.0,,[Rn] 6d2 7s2,513.7,16.11,,5.08,FCC,2028.0,Thorium,7,10,0.113,,245.00000000000003,206.0,175.0,1.3,,#00baff,#ff1493,,,602.0,,,180.0,,,,240.0,,339.6,274.0,9.6,1e-06,#00baff,0.10277,293.0,,232.0377,0.0004,,True,7440-29-1,289.0,,,143.0,136.0,1828.0,16,54.0,47.0,34.0,3.0,34.0,32.86568321,232.0377,2.0,2.0,2023.0,1.3,0.0,0.0,8.0,0.0,7.0,8.0,4.0,5093.0,2.0,6.2,11724.0,2.06,32.1,2.0,34.0,1.3,16.6,180.0,4.0,6.2,1.3,2.0,1.8,1.3,6.3067 92 | Pa,91,161.0,15.0,f,4300.0,15.37,154.0,,[Rn] 5f2 6d 7s2,481.2,16.7,,3.92,TET,2113.0,Protactinium,7,10,0.121,,243.00000000000003,200.0,169.0,1.5,,#00a1ff,#ffffff,,,563.0,,,180.0,,,,,,342.4,264.0,1.4e-06,5e-11,#00a1ff,0.12149000000000001,288.0,,231.03588,2e-05,True,True,7440-13-3,285.0,,,138.0,129.0,1917.0,18,20.0,46.0,35.0,3.0,34.0,24.96116063,231.03588,1.0,2.0,1845.0,1.5,12.0,0.0,9.0,2.0,7.0,21.0,5.0,4273.0,3.0,,15370.0,2.0,25.4,2.0,34.0,1.5,94.0,161.0,5.0,,5.89,3.0,1.8,1.5,5.89 93 | U,92,138.0,12.5,f,4018.0,19.05,129.0,,[Rn] 5f3 6d 7s2,417.0,12.6,,2.85,ORC,1405.5,Uranium,7,10,0.115,27.5,241.0,196.0,170.0,1.7,,#008fff,#ff1493,995.2,973.2,533.0,,,175.0,,,,229.99999999999997,,339.5,252.0,2.7,0.0032,#008fff,0.13207,271.0,,238.02891,3.0000000000000004e-05,,True,7440-61-1,283.0,,,134.0,118.0,1789.0,20,17.0,45.0,36.0,3.0,34.0,20.7488474,238.02891,1.0,2.0,1408.0,1.38,11.0,0.0,9.0,3.0,7.0,20.0,6.0,4200.0,4.0,5.55,19050.0,1.96,24.9,2.0,34.0,1.38,16.8,139.0,6.0,5.55,1.38,4.0,1.75,1.38,6.19405 94 | Np,93,130.0,21.1,f,4175.0,20.25,151.0,,[Rn] 5f4 6d 7s2,336.0,9.6,,4.72,ORC,913.0,Neptunium,7,10,,,239.0,190.0,171.0,1.3,,#0080ff,#ffffff,,,464.8,,,175.0,,,,,,342.4,252.0,,,#0080ff,0.14265,282.0,,237.0,,,True,7439-99-8,280.0,,,136.0,116.0,1940.0,22,20.0,44.0,37.0,3.0,34.0,19.24483901,237.04817000000003,1.0,2.0,917.0,1.36,10.0,0.0,9.0,4.0,7.0,19.0,7.0,4273.0,5.0,4.73,20450.0,1.9,24.8,2.0,34.0,1.36,18.0,140.0,7.0,4.73,6.2657,5.0,1.75,1.36,6.2655 95 | Pu,94,151.0,,f,3505.0,19.84,132.0,,[Rn] 5f6 7s2,343.5,2.8,,,MCL,914.0,Plutonium,7,10,,,243.00000000000003,187.0,172.0,1.3,,#006bff,#ffffff,,,345.0,,,175.0,,,,,,342.4,252.0,,,#006bff,0.16137,281.0,,244.0,,,True,7440-07-5,278.0,,,135.0,,1940.0,24,20.0,43.0,38.0,3.0,34.0,20.44716406,244.06421,0.0,2.0,913.0,1.28,8.0,0.0,0.0,6.0,7.0,8.0,8.0,3503.0,6.0,3.6,19816.0,1.87,24.5,2.0,34.0,1.28,16.0,151.0,8.0,3.6,6.026,6.0,1.75,1.28,6.0258 96 | Am,95,173.0,20.8,f,2880.0,13.67,131.0,,[Rn] 5f7 7s2,238.5,10.0,,,,1267.0,Americium,7,10,,,244.0,180.0,166.0,,,#545cf2,#ffffff,,,284.0,,,175.0,,,,,,338.1,,,,#545cf2,0.17194,283.0,,243.0,,,True,7440-35-9,276.0,,,135.0,,1945.0,26,25.0,42.0,39.0,3.0,34.0,29.51868508,243.06137999999999,0.0,2.0,1449.0,1.3,7.0,0.0,0.0,7.0,7.0,7.0,9.0,2284.0,7.0,2.73,13670.0,1.8,23.3,2.0,34.0,1.3,16.0,140.0,9.0,2.73,5.9738,7.0,1.75,1.3,5.9738 97 | Cm,96,299.0,18.28,f,,13.51,144.0,,[Rn] 5f7 6d 7s2,,,,,,1340.0,Curium,7,10,,,245.00000000000003,169.0,166.0,,,#785ce3,#ffffff,,,386.0,,,,,,,,,332.6,,,,#785ce3,0.17439000000000002,305.0,,247.0,,,True,7440-51-9,276.0,,,136.0,,1944.0,28,25.0,41.0,40.0,3.0,34.0,30.35993609,247.07035,1.0,2.0,1618.0,1.3,7.0,0.0,9.0,7.0,7.0,16.0,10.0,3383.0,8.0,3.99,13510.0,1.69,23.0,2.0,34.0,1.3,16.0,,10.0,3.99,5.9914,8.0,,1.3,5.9914 98 | Bk,97,297.0,,f,,13.25,125.0,,[Rn] 5f9 7s2,,,,,,,Berkelium,7,10,,,244.0,,168.0,,,#8a4fe3,#ffffff,,,310.0,,,,,,,,,333.9,,,,#8a4fe3,0.19315,340.0,,247.0,,,True,7440-40-6,,,,139.0,,1949.0,30,25.0,40.0,41.0,3.0,34.0,27.75120004,247.07031,0.0,2.0,1323.0,1.3,5.0,0.0,0.0,9.0,7.0,5.0,11.0,,5.0,,14780.0,,22.7,2.0,34.0,1.3,16.0,,11.0,,6.1979,5.0,,1.3,6.1978 99 | Cf,98,295.0,,f,,15.1,122.0,,[Rn] 5f10 7s2,,,,,,900.0,Californium,7,10,,,245.00000000000003,,168.0,,,#a136d4,#ffffff,,,196.0,,,,,,,,,331.3,,,,#a136d4,0.20369,305.0,,251.0,,,True,7440-71-3,,,,140.0,,1950.0,32,20.0,39.0,42.0,3.0,34.0,27.60298332,251.07959,0.0,2.0,1173.0,1.3,4.0,0.0,0.0,10.0,7.0,4.0,12.0,,4.0,,15100.0,,20.5,2.0,34.0,1.3,17.0,,12.0,,6.2817,4.0,,1.3,6.2817 100 | Es,99,292.0,,f,1130.0,,118.0,,[Rn] 5f11 7s2,,,,,,,Einsteinium,7,10,,,245.00000000000003,,165.0,,,#b31fd4,#ffffff,,,133.0,,,,,,,,,329.9,,,,#b31fd4,0.21427,270.0,,252.0,,,True,7429-92-7,,,,140.0,,1952.0,34,20.0,38.0,43.0,3.0,34.0,,252.083,0.0,2.0,1133.0,1.3,3.0,0.0,0.0,11.0,7.0,3.0,13.0,,4.0,,,,19.7,2.0,34.0,1.3,17.0,,13.0,,6.42,4.0,,1.3,6.3676 101 | Fm,100,290.0,,f,,,113.0,,[Rn] 5f12 7s2,,,,,,1800.0,Fermium,7,10,,,245.00000000000003,,167.0,,,#b31fba,#ffffff,,,,,,,,,,,,328.6,,,,#b31fba,0.22485,,,257.0,,,True,7440-72-4,,,,,,1953.0,36,20.0,37.0,44.0,3.0,34.0,,257.09511000000003,0.0,2.0,1800.0,1.3,2.0,0.0,0.0,12.0,7.0,2.0,14.0,,2.0,,,,23.8,2.0,34.0,1.3,17.0,,14.0,,6.5,2.0,,1.3,6.5 102 | Md,101,287.0,,f,,,109.0,,[Rn] 5f13 7s2,,,,,,1100.0,Mendelevium,7,10,,,246.0,,173.0,,,#b30da6,#ffffff,,,,,,,,,,,,327.4,,,,#b30da6,0.23542,,,258.0,,,True,7440-11-1,,,,139.0,,1955.0,38,20.0,36.0,45.0,3.0,34.0,,258.09843,0.0,2.0,1100.0,1.3,1.0,0.0,0.0,13.0,7.0,1.0,15.0,,1.0,,,,18.2,2.0,34.0,1.3,17.0,,15.0,,6.58,1.0,,1.3,6.58 103 | No,102,285.0,,f,,,110.0,,[Rn] 5f14 7s2,,,,,,1100.0,Nobelium,7,10,,,246.0,,176.0,,,#bd0d87,#ffffff,,,,,,,,,,,,324.8,,,,#bd0d87,0.24600000000000002,,,259.0,,,True,10028-14-5,,,,,,1957.0,40,6.0,35.0,46.0,3.0,34.0,,259.101,0.0,2.0,1100.0,1.3,0.0,0.0,0.0,14.0,7.0,0.0,16.0,,0.0,,,,16.4,2.0,34.0,1.3,18.0,,2.0,,6.65,0.0,,1.3,6.65 104 | Lr,103,282.0,,f,,,320.0,,[Rn] 5f14 6d 7s2,,,,,,,Lawrencium,7,8,,,246.0,,161.0,,,#c70066,#ffffff,,,,,,,,,,,,323.6,,,,#c70066,0.24844000000000002,,,262.0,,,True,22537-19-5,,,,141.0,,1961.0,42,20.0,34.0,47.0,3.0,,,,0.0,2.0,1900.0,,,1.0,,14.0,7.0,,,,,,,,,3.0,,,,,,,,,,1.3,4.9 105 | Rf,104,,,d,,,112.0,,[Rn] 5f14 6d2 7s2,,,4.0,,,,Rutherfordium,7,8,,,,,157.0,,,#cc0059,,,,,,,,,,,,,,,,,,,,,267.0,,,True,53850-36-5,,,,140.0,131.0,1969.0,46,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,6.01 106 | Db,105,,,d,,,42.0,,[Rn] 5f14 6d3 7s2,,,5.0,,,,Dubnium,7,8,,,,,149.0,,,#d1004f,,,,,,,,,,,,,,,,,,,,,268.0,,,True,53850-35-4,,,,136.0,126.0,1970.0,50,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,6.8 107 | Sg,106,,,d,,,40.0,,[Rn] 5f14 6d4 7s2,,,6.0,,,,Seaborgium,7,8,,,,,143.0,,,#d90045,,,,,,,,,,,,,,,,,,,,,271.0,,,True,54038-81-2,,,,128.0,121.0,1974.0,54,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7.8 108 | Bh,107,,,d,,,38.0,,[Rn] 5f14 6d5 7s2,,,7.0,,,,Bohrium,7,8,,,,,141.0,,,#e00038,,,,,,,,,,,,,,,,,,,,,274.0,,,True,54037-14-8,,,,128.0,119.0,1976.0,58,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7.7 109 | Hs,108,,,d,,,36.0,,[Rn] 5f14 6d6 7s2,,,8.0,,,,Hassium,7,8,,,,,134.0,,,#e6002e,,,,,,,,,,,,,,,,,,,,,269.0,,,True,54037-57-9,,,,125.0,118.0,1984.0,62,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7.6 110 | Mt,109,,,d,,,34.0,,[Rn] 5f14 6d7 7s2,,,9.0,,,,Meitnerium,7,8,,,,,129.0,,,#eb0026,,,,,,,,,,,,,,,,,,,,,276.0,,,True,54038-01-6,,,,125.0,113.0,1982.0,66,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 111 | Ds,110,,,d,,,32.0,,[Rn] 5f14 6d9 7s1,,,10.0,,,,Darmstadtium,7,8,,,,,128.0,,,,,,,,,,,,,,,,,,,,,,,,281.0,,,True,54083-77-1,,,,116.0,118.0,1994.0,70,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 112 | Rg,111,,,d,,,32.0,,[Rn] 5f14 6d10 7s1,,,11.0,,,,Roentgenium,7,8,,,,,121.0,,,,,,,,,,,,,,,,,,,,,,,,281.0,,,True,54386-24-2,,,,116.0,118.0,1994.0,74,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 113 | Cn,112,,,d,,,28.0,,[Rn] 5f14 6d10 7s2,,,12.0,,,,Copernicium,7,8,,,,,122.0,,,,,,,,,,,,,,,,,,,,,,,,285.0,,,True,54084-26-3,,,,137.0,130.0,1996.0,80,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 114 | Nh,113,,,p,,,29.0,,[Rn] 5f14 6d10 7s2 7p1,,,13.0,,,,Nihonium,7,7,,,,,136.0,,,,,,,,,,,,,,,,,,,,,,,,286.0,,,True,54084-70-7,,,,,,2015.0,86,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 115 | Fl,114,,,p,,,31.0,,[Rn] 5f14 6d10 7s2 7p2,,,14.0,,,,Flerovium,7,7,,,,,143.0,,,,,,,,,,,,,,,,,,,,,,,,289.0,,,True,54085-16-4,,,,,,1998.0,92,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 116 | Mc,115,,,p,,,71.0,,[Rn] 5f14 6d10 7s2 7p3,,,15.0,,,,Moscovium,7,7,,,,,162.0,,,,,,,,,,,,,,,,,,,,,,,,288.0,,,True,54085-64-2,,,,,,2003.0,98,20.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 117 | Lv,116,,,p,,,,,[Rn] 5f14 6d10 7s2 7p4,,,16.0,,,,Livermorium,7,7,,,,,175.0,,,,,,,,,,,,,,,,,,,,,,,,293.0,,,True,54100-71-9,,,,,,2000.0,104,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 118 | Ts,117,,,p,,,76.0,,[Rn] 5f14 6d10 7s2 7p5,,,17.0,,,,Tennessine,7,6,,,,,165.0,,,,,,,,,,,,,,,,,,,,,,,,294.0,,,True,87658-56-8,,,,,,2010.0,111,15.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 119 | Og,118,,,p,,,58.0,0.055999999999999994,[Rn] 5f14 6d10 7s2 7p6,,,18.0,,,,Oganesson,7,2,,,,,157.0,,,,,,,,,,,,,,,,,,,,,,,,294.0,,,True,54144-19-3,,,,,,2002.0,118,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 120 | -------------------------------------------------------------------------------- /materials_datasets/ptable/wiki/README_wiki.txt: -------------------------------------------------------------------------------- 1 | Valence number taken from Wikipedia's 'List of elements by atomic properties' page. -------------------------------------------------------------------------------- /materials_datasets/ptable/wiki/valence.csv: -------------------------------------------------------------------------------- 1 | 0 2 | 1 3 | 2 4 | 1 5 | 2 6 | 3 7 | 4 8 | 5 9 | 6 10 | 7 11 | 8 12 | 1 13 | 2 14 | 3 15 | 4 16 | 5 17 | 6 18 | 7 19 | 8 20 | 1 21 | 2 22 | 2 23 | 2 24 | 2 25 | 1 26 | 2 27 | 2 28 | 2 29 | 2 30 | 1 31 | 2 32 | 3 33 | 4 34 | 5 35 | 6 36 | 7 37 | 8 38 | 1 39 | 2 40 | 2 41 | 2 42 | 1 43 | 1 44 | 1 45 | 1 46 | 1 47 | 1 48 | 1 49 | 2 50 | 3 51 | 4 52 | 5 53 | 6 54 | 7 55 | 8 56 | 1 57 | 2 58 | 2 59 | 2 60 | 2 61 | 2 62 | 2 63 | 2 64 | 2 65 | 2 66 | 2 67 | 2 68 | 2 69 | 2 70 | 2 71 | 2 72 | 2 73 | 2 74 | 2 75 | 2 76 | 2 77 | 2 78 | 2 79 | 1 80 | 1 81 | 2 82 | 3 83 | 4 84 | 5 85 | 6 86 | 7 87 | 8 88 | 1 89 | 2 90 | 2 91 | 2 92 | 2 93 | 2 94 | 2 95 | 2 96 | 2 97 | 2 98 | 2 99 | 2 100 | 2 101 | 2 102 | 2 103 | 2 104 | 3 --------------------------------------------------------------------------------