Speciation data for "Genesis of a CO2-rich and H2O-depleted atmosphere from the Earth's early global magma ocean"

Here we present the speciation statistics for volatile-bearing pyrolite melts. For computational details and nomenclature, please refer to the manuscript, "Genesis of a CO2-rich and H2O-depleted atmosphere from the Earth’s early global magma ocean" by N.V. Solomatova and R. Caracas. The data is organized by composition and temperature. File names contain the lattice parameter (e.g., a16.0) in Angstroms, indicating that the cell is 16x16x16 Angstroms in size, for example. The corresponding volumes and densities are tabulated in each folder (e.g., "4CO_4000K_densities.dat"). The first column of each *stat.dat file contains the species type. Long species (e.g., Na_1Ca_2Fe_4Mg_30Al_3Si_24O_93C_4) typically represent the silicate melt and short species (e.g., O_1C_1 and O_2C_1) represent the vapor phase. Underscores represent subscripts (e.g., O_2C_1 denotes a CO2 molecule). The second column is the lifetime of the species in femtoseconds. The third column is the percent of the total. The fourth column is the number of elements in each species (e.g., O_1C_1 has 2 elements and O_2C_1 has 3 elements). Note that the majority of the "H_1" species represent free protons within the melt phase.