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materials-toolkits/materials-project

Dataset Materials project (2019 dump) This dataset contains 133420 materials with formation energy per atom. Processed from mp.2019.04.01.json Download Download link: materials-project.tar.gz MD5 checksum c132f3781f32cd17f3a92aa6501b9531 Content Bundled in materials-project.tar.gz. Index (index.json) list of dict: index (int) => index of the structure in data file. id (str) => id of Materials Project. formula (str) => formula. natoms… See the full description on the dataset page: https://huggingface.co/datasets/materials-toolkits/materials-project.

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1---2license: mit3tags:4- chemistry5pretty_name: Materials Project6size_categories:7- 100K<n<1M8---9 10# Dataset11 12Materials project (2019 dump)13 14This dataset contains 133420 materials with formation energy per atom.15 16Processed from [mp.2019.04.01.json](https://figshare.com/articles/dataset/Graphs_of_Materials_Project_20190401/8097992)17 18# Download19 20Download link: [materials-project.tar.gz](https://huggingface.co/datasets/materials-toolkits/materials-project/raw/main/materials-project.tar.gz)21 22MD5 checksum `c132f3781f32cd17f3a92aa6501b9531`23 24# Content25 26Bundled in `materials-project.tar.gz`.27 28## Index (`index.json`)29 30list of dict:31* `index` (int) => index of the structure in data file.32* `id` (str) => id of Materials Project.33* `formula` (str) => formula.34* `natoms` (int) => number of atoms.35* `energy_pa` (float) => formation energy per atom.36 37## Data (`data.hdf5`)38 39fields:40* `structures` => a group containing structure information.41* `structures/cell` (float32) => lattice of the material.42* `structures/natoms` (int32) => number of atoms.43* `structures/energy_pa` (float32) => formation energy per atom.44* `structures/atoms_ptr` (int64) => position of the first atom of the structures in the `atoms` group.45* `atoms` => a group containing information about atoms.46* `atoms/positions` (float32) => the positions of the atoms.47* `atoms/atomic_number` (uint8) => the atomic number of the atoms.48