Sample Name	Protocol REF	Assay Name	Raw Data File	Comment[Data Repository]	Comment[Data Record Accession]	Comment[Data Record URI]	Comment[Data Record homepage]
H	data transformation	Quantum Espresso electronic structure minimization for H	Quantum Espresso electronic structure minimization output file -pw.pwo- for H	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
N	data transformation	Quantum Espresso electronic structure minimization for N	Quantum Espresso electronic structure minimization output file -pw.pwo- for N	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
C	data transformation	Quantum Espresso electronic structure minimization for C	Quantum Espresso electronic structure minimization output file -pw.pwo- for C	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
O	data transformation	Quantum Espresso electronic structure minimization for O	Quantum Espresso electronic structure minimization output file -pw.pwo- for O	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
S	data transformation	Quantum Espresso electronic structure minimization for S	Quantum Espresso electronic structure minimization output file -pw.pwo- for S	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
CH	data transformation	Quantum Espresso electronic structure minimization for CH	Quantum Espresso electronic structure minimization output file -pw.pwo- for CH	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
CH2	data transformation	Quantum Espresso electronic structure minimization for CH2	Quantum Espresso electronic structure minimization output file -pw.pwo- for CH2	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
CH3	data transformation	Quantum Espresso electronic structure minimization for CH3	Quantum Espresso electronic structure minimization output file -pw.pwo- for CH3	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
NH	data transformation	Quantum Espresso electronic structure minimization for NH	Quantum Espresso electronic structure minimization output file -pw.pwo- for NH	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
OH	data transformation	Quantum Espresso electronic structure minimization for OH	Quantum Espresso electronic structure minimization output file -pw.pwo- for OH	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
H2O	data transformation	Quantum Espresso electronic structure minimization for H2O	Quantum Espresso electronic structure minimization output file -pw.pwo- for H2O	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
SH	data transformation	Quantum Espresso electronic structure minimization for SH	Quantum Espresso electronic structure minimization output file -pw.pwo- for SH	Materials Cloud	doi:10.24435/materialscloud:2019.0015/v1	https://doi.org/10.24435/materialscloud:2019.0015/v1	https://www.catalysis-hub.org/publications/MamunHighT2019
