Name: Alexandria geometry optimization paths PBE 1D
License: CC-BY-4.0

Dataset

Alexandria_geometry_optimization_paths_PBE_1D

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Name	Alexandria_geometry_optimization_paths_PBE_1D
Extended ID	Alexandria_geometry_optimization_paths_PBE_1D__Schmidt-Hoffmann-Wang-Borlido-Carrico-Cerqueira-Botti-Marques__DS_xnio123pebli_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 1D 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	None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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 1D." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ag (1.6%) Al (0.44%) As (2.55%) Au (0.76%) B (0.42%) Ba (0.5%) Be (0.78%) Bi (0.46%) Br (1.31%) C (0.09%) Ca (0.61%) Cd (0.79%) Ce (0.28%) Cl (6.46%) Co (0.75%) Cr (2.79%) Cs (0.1%) Cu (1.38%) Dy (0.3%) Er (0.39%) Eu (1.04%) F (3.73%) Fe (1.85%) Ga (0.44%) Gd (0.52%) Ge (0.05%) Hf (0.11%) Hg (0.85%) Ho (0.44%) I (2.72%) In (2.71%) Ir (0.32%) K (0.55%) La (0.37%) Li (1.04%) Lu (0.39%) Mg (0.66%) Mn (2.74%) Mo (0.42%) N (6.28%) Na (0.51%) Nb (1.07%) Nd (0.35%) Ni (0.87%) O (8.28%) Os (0.16%) P (5.7%) Pb (0.83%) Pd (1.55%) Pt (0.64%) Rb (1.09%) Re (0.2%) Rh (0.43%) Ru (0.58%) S (6.0%) Sb (0.13%) Sc (0.31%) Se (4.64%) Si (0.11%) Sm (0.47%) Sn (0.65%) Sr (0.36%) Ta (0.92%) Tb (0.38%) Te (4.77%) Ti (0.53%) Tl (4.64%) Tm (0.4%) V (1.84%) W (0.24%) Y (0.31%) Yb (0.43%) Zn (0.51%) Zr (0.1%)
Number of Configurations	614,833
Number of Atoms	6,062,475
Links	https://alexandria.icams.rub.de/ https://doi.org/10.1002/adma.202210788
Configuration Sets by Name	Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000262__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000000262 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000310__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000000310 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000497__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000000497 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000747__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000000747 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001189__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001189 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001218__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001218 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001279__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000001279 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001287__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001287 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001309__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001309 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001321__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000001321 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001410__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001410 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001454__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001454 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001554__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000001554 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001646__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000001646 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001799__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000001799 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002068__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000002068 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002097__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000002097 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002157__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000002157 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002157__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000002157 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002157__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000002157 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002246__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000002246 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002433__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000002433 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002912__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000002912 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002934__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000002934 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003189__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000003189 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003205__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000003205 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003209__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000003209 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003209__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000003209 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003275__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000003275 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003282__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000003282 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003282__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000003282 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003321__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000003321 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003321__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000003321 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003417__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000003417 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003418__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000003418 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003442__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000003442 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003530__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000003530 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000003944__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000003944 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004249__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000004249 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004249__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000004249 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004313__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000004313 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004313__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000004313 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004387__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000004387 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004420__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000004420 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004420__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000004420 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004447__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000004447 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004486__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000004486 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004609__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000004609 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004609__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000004609 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004621__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000004621 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004881__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000004881 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004881__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000004881 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004957__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000004957 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000004980__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000004980 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005048__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000005048 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005216__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000005216 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005216__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000005216 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005299__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000005299 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005389__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000005389 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005525__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000005525 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005584__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000005584 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005584__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000005584 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005599__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000005599 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005636__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000005636 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000005935__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000005935 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000006323__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000006323 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000006323__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000006323 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000007248__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000007248 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000007276__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000007276 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000007749__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000007749 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000008171__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000008171 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000008893__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000008893 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000009206__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000009206 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000009377__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000009377 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000009702__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000009702 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000009920__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000009920 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010050__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000010050 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010185__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000010185 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010358__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000010358 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010417__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000010417 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010417__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000010417 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010605__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000010605 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010605__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000010605 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000010605__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000010605 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012172__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000012172 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012172__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000012172 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012574__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000012574 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012574__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000012574 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012638__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000012638 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012805__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000012805 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000012911__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000012911 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000013223__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000013223 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000013223__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000013223 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000013407__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000013407 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000014218__trajectory_0 — Alexandria 1D PBE trajectory number 0 for material agm1000014218 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000015868__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000015868 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000016427__trajectory_1 — Alexandria 1D PBE trajectory number 1 for material agm1000016427 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000016798__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000016798 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000018596__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000018596 from file alex_go_aaa_000 Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000019004__trajectory_2 — Alexandria 1D PBE trajectory number 2 for material agm1000019004 from file alex_go_aaa_000
Configuration Sets by ID	CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000262__trajectory_2_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000310__trajectory_2_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000497__trajectory_2_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000000747__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001189__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001218__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001279__trajectory_2_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001287__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001309__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001321__trajectory_0_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001410__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001454__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001554__trajectory_0_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001646__trajectory_1_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000001799__trajectory_0_DS_xnio123pebli_0 CS_Alexandria_geometry_optimization_paths_PBE_1D__file_alex_go_aaa_000__id_agm1000002068__trajectory_0_DS_xnio123pebli_0 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Calculated Properties
ColabFit ID	DS_xnio123pebli_0
Files	colabfitspec.json

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