Dataset: Structures for the mechanism of CO2 conversion to methanol and CO on Ni2In6 and Ni6In2-In2O3. Repository layout: ./ ├── Ni2In6/ # Mechanism on Ni₂In₆ │ ├── 1_h2_to_2h/ │ │ ├── is/ # Initial state │ │ ├── ts/ # Transition state │ │ └── fs/ # Final state │ ├── 2_2h_o_to_oh_h/ │ └── ... └── Ni6In2/ # Mechanism on Ni₆In₂ (same structure) └── ... Scope: Each subfolder encodes one elementary step in the reaction network and corresponds to the numbering in Figure 2 of the manuscript. The folder name also gives a mnemonic reaction label (e.g., 1_h2_to_2h). Common tokens: g = gas‑phase species (e.g., h2g, cog). For surface elementary reaction steps initial, transition and final states are given. For adsorption/desorption, the structure of the adsorbate is given under./adsorbate_state. Each subfolder contains the structure in .xyz format.