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Explore data

Discover datasets and files for materials science, chemistry, biology, and more.

Explore data

Discover datasets and files for materials science, chemistry, biology, and more.

Crystal structures (.cif)Tabular (.csv)Molecules (.mol)Proteins (.pdb)Spreadsheets (.xlsx)ParquetImages (.png)JSON

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Most used this week

1

TET-MAG-20261019-m68_c3_all_Al-24d637334efc

Atoms

Orb-relaxed Al6 Fe120 B40 W11 boride candidate. CIF SHA256 24d637334efc4e11fd324ed5e5c8be1683ffdc1048e4eedca94a3aba61e2f58a. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Newly authored ordered B4-cluster replacements in a known tau-boride/Cr23C6 scaffold. Parent coordinates are attributed to AFLOW Co21Ta2B6 (aflow:11a467b4675685d2); the B4 mechanism is motivated by DOI 10.1016/j.jssc.2010.07.048. This Fe-rich ordered phase is not experimentally established; no inherited energy or novelty.

in/Oct 21
  1. 2

    LOWHULL-20261017-intergrowth94_onhull_B2_Co2_axis-b837c6819ab9

    Atoms

    Orb-relaxed Fe60 Co2 B32 candidate for the tetragonal low-hull search. CIF SHA256 b837c6819ab94c509d1cfac845d27e1f766b7c1110aababc7ae6226081ead275. Novelty, magnetic suitability and hull outcome are under investigation. ML screening, not DFT.

    in/Oct 17
  2. 3

    TET-MAG-20261019-m67_W_Al2-11b4279b9f18

    Atoms

    Orb-relaxed Al2 Fe40 B16 W3 boride candidate. CIF SHA256 11b4279b9f184288b8e9b651763dca7670e52b70dd30a9bdc6167e55ed644081. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Newly authored ordered B4-cluster replacements in a known tau-boride/Cr23C6 scaffold. Parent coordinates are attributed to AFLOW Co21Ta2B6 (aflow:11a467b4675685d2); the B4 mechanism is motivated by DOI 10.1016/j.jssc.2010.07.048. This Fe-rich ordered phase is not experimentally established; no inherited energy or novelty.

    in/Oct 20
  3. 4

    TET-MAG-20261019-vd117_c3_Si-bb9bda88a9ed

    Atoms

    Orb-relaxed Fe60 Si11 B24 boride candidate. CIF SHA256 bb9bda88a9ed66dbac689643b813822c59956eef3e53405e1c5d702eca67ddd0. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is separate. Derived from published source: . Known scaffold reference https://doi.org/10.1063/1.4934496; authored-parent input SHA256 . Terms: See CIF attribution. Published parent framework; the authored mutation is not an experimentally established material.

    in/Oct 22
  4. 5

    TET-MAG-20261019-m38_Ti2_Fe18_B_keep1-6559a82edb92

    Atoms

    Orb-relaxed Ti2 Fe18 B1 boride candidate. CIF SHA256 6559a82edb9225034d703848a3c8faab79a091254b9bed05c5a4f1f9aaa68e5e. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Derived from published source: https://www.nature.com/articles/s41586-023-06735-9. Coordinate source https://storage.googleapis.com/gdmmaterialsdiscovery/gnomedata/byid.zip; source SHA256 efe54fe73f12392ca54003b315a16f8de81641bd22f403ee1f63fc0574025d47. Terms: CC BY-NC 4.0. Published parent framework; the authored mutation is not an experimentally established material.

    in/Oct 20

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