TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852823 PB - Zenodo CY - Geneva AN - OPUS4-57448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1) N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database. Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7794811 PB - Zenodo CY - Geneva AN - OPUS4-57439 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2) N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. Here we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output files data stored as a dictionary. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7821727 PB - Zenodo CY - Geneva AN - OPUS4-57440 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 1) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) Refer to README.md file instructions to reproduce the data. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852082 PB - Zenodo CY - Geneva AN - OPUS4-57441 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 2) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852107 PB - Zenodo CY - Geneva AN - OPUS4-57442 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 3) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852791 PB - Zenodo CY - Geneva AN - OPUS4-57443 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 4) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852798 PB - Zenodo CY - Geneva AN - OPUS4-57444 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 5) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852806 PB - Zenodo CY - Geneva AN - OPUS4-57445 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852808 PB - Zenodo CY - Geneva AN - OPUS4-57446 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852820 PB - Zenodo CY - Geneva AN - OPUS4-57447 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -