Name: Alexandria geometry optimization paths PBE 3D
License: CC-BY-4.0

Dataset

Alexandria_geometry_optimization_paths_PBE_3D

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Name	Alexandria_geometry_optimization_paths_PBE_3D
Extended ID	Alexandria_geometry_optimization_paths_PBE_3D__Schmidt-Hoffmann-Wang-Borlido-Carrico-Cerqueira-Botti-Marques__DS_s6gf4z2hcjqy_0
Description	The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PBE, PBEsol and SCAN methods. This dataset represents the geometry optimization paths for 3D crystal structures from Alexandria calculated using PBE methods.
Authors	Jonathan Schmidt Noah Hoffmann Hai-Chen Wang Pedro Borlido Pedro J. M. A. Carriço Tiago F. T. Cerqueira Silvana Botti Miguel A. L. Marques
DOI	10.60732/c88da7df https://commons.datacite.org/doi.org/10.60732/c88da7df https://doi.datacite.org/dois/10.60732%2Fc88da7df https://doi.org/10.60732/c88da7df Cite as: Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., and Marques, M. A. L. "Alexandria geometry optimization paths PBE 3D." ColabFit, 2024. https://doi.org/10.60732/c88da7df. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ac (0.96%) Ag (1.23%) Al (0.95%) Ar (0.0%) As (0.7%) Au (1.52%) B (0.66%) Ba (0.78%) Be (0.33%) Bi (0.69%) Br (2.09%) C (0.78%) Ca (0.67%) Cd (1.36%) Ce (0.76%) Cl (2.88%) Co (0.78%) Cr (0.47%) Cs (0.74%) Cu (1.3%) Dy (1.1%) Er (1.2%) Eu (0.06%) F (3.59%) Fe (0.75%) Ga (1.14%) Gd (0.06%) Ge (0.73%) H (8.75%) He (0.0%) Hf (0.3%) Hg (1.89%) Ho (1.11%) I (1.54%) In (1.5%) Ir (0.73%) K (1.09%) Kr (0.0%) La (1.58%) Li (1.43%) Lu (0.06%) Mg (1.13%) Mn (0.81%) Mo (0.4%) N (1.64%) Na (1.05%) Nb (0.31%) Nd (1.19%) Ne (0.0%) Ni (1.32%) Np (0.4%) O (11.02%) Os (0.43%) P (1.13%) Pa (0.36%) Pb (1.13%) Pd (1.67%) Pm (1.25%) Pr (1.17%) Pt (1.35%) Pu (0.7%) Rb (0.92%) Re (0.37%) Rh (1.28%) Ru (0.74%) S (2.36%) Sb (0.75%) Sc (0.8%) Se (1.83%) Si (0.76%) Sm (1.14%) Sn (0.99%) Sr (0.67%) Ta (0.33%) Tb (1.13%) Tc (0.41%) Te (1.35%) Th (0.51%) Ti (0.45%) Tl (1.68%) Tm (1.04%) U (0.29%) V (0.51%) W (0.32%) Xe (0.0%) Y (1.12%) Yb (0.02%) Zn (1.11%) Zr (0.47%)
Number of Configurations	106,825,218
Number of Atoms	1,313,552,132
Links	https://alexandria.icams.rub.de/ https://doi.org/10.1002/adma.202210788
Configuration Sets by Name	Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm001031285__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm001031285 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm001081767__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm001081767 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm001839083__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm001839083 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002071913__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm002071913 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002087113__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm002087113 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002153370__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm002153370 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002192153__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm002192153 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002228517__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm002228517 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002924212__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm002924212 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002924454__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm002924454 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm002924925__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm002924925 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003070573__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm003070573 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003071054__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003071054 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003074494__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003074494 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003079856__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003079856 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003276458__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm003276458 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003279695__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003279695 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003281666__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003281666 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003282109__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm003282109 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003401524__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003401524 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003432774__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003432774 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003739126__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm003739126 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003754999__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003754999 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003779058__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003779058 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003791628__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm003791628 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003794694__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003794694 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003801783__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm003801783 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003820879__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003820879 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003826712__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003826712 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003861585__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003861585 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003896644__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003896644 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003931330__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003931330 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003938216__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003938216 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003973343__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm003973343 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm003997974__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm003997974 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004006716__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004006716 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004055116__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004055116 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004065150__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004065150 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004094423__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004094423 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004098527__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004098527 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004104637__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004104637 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004104668__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004104668 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004129948__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004129948 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004132808__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm004132808 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004144628__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm004144628 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004155546__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004155546 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004182182__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004182182 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004183728__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004183728 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004194023__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004194023 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004210925__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004210925 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004236850__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004236850 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004273465__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004273465 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004278546__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004278546 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004278652__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004278652 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004301891__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004301891 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004305893__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004305893 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004306283__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004306283 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004306830__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004306830 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004345781__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004345781 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004371245__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004371245 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004377616__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm004377616 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004378376__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm004378376 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004389724__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004389724 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004390421__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004390421 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004406997__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm004406997 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004409320__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm004409320 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004433422__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004433422 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004434497__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm004434497 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004578322__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004578322 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004852652__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004852652 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm004988898__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm004988898 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005272376__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm005272376 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005423209__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm005423209 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005428385__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm005428385 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005456179__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm005456179 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005459716__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm005459716 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005465800__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm005465800 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005480616__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm005480616 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005491369__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm005491369 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005509421__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm005509421 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005516184__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm005516184 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005517866__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm005517866 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005519032__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm005519032 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005525074__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm005525074 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005528019__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm005528019 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm005528399__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm005528399 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006210242__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006210242 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006210298__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm006210298 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006211275__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006211275 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006211603__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm006211603 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006212396__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm006212396 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006212655__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006212655 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006213032__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm006213032 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006213127__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006213127 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006213709__trajectory_0 — Alexandria 3D PBE trajectory number 0 for material agm006213709 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006213756__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm006213756 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006213979__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006213979 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006214333__trajectory_1 — Alexandria 3D PBE trajectory number 1 for material agm006214333 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006215884__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006215884 from file alex_go_aag_001 Alexandria_geometry_optimization_paths_PBE_3D__file_alex_go_aag_001__id_agm006218224__trajectory_2 — Alexandria 3D PBE trajectory number 2 for material agm006218224 from file alex_go_aag_001
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ColabFit ID	DS_s6gf4z2hcjqy_0
Files	colabfitspec.json

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