Add BA10-18 files

README.md

@@ -0,0 +1,59 @@
+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: BA10-18
+---
+### <details><summary>Cite this dataset </summary>Nyshadham, C., Rupp, M., Bekker, B., Shapeev, A. V., Mueller, T., Rosenbrock, C. W., Csányi, G., Wingate, D. W., and Hart, G. L. W. _BA10-18_. ColabFit, 2023. https://doi.org/10.60732/941b9553</details>  
+#### This dataset has been curated and formatted for the ColabFit Exchange  
+#### This dataset is also available on the ColabFit Exchange:  
+https://materials.colabfit.org/id/DS_lifzo8zpa76m_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+BA10-18  
+### Description  
+Dataset (DFT-10B) contains structures of the 10 binary alloys AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi. Each alloy system includes all possible unit cells with 1-8 atoms for face-centered cubic (fcc) and body-centered cubic (bcc) crystal types, and all possible unit cells with 2-8 atoms for the hexagonal close-packed (hcp) crystal type. This results in 631 fcc, 631 bcc, and 333 hcp structures, yielding 1595 x 10 = 15,950 unrelaxed structures in total. Lattice parameters for each crystal structure were set according to Vegard's law. Total energies were computed using DFT with projector-augmented wave (PAW) potentials within the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) as implemented in the Vienna Ab Initio Simulation Package (VASP). The k-point meshes for sampling the Brillouin zone were constructed using generalized regular grids.  
+### Dataset authors  
+Chandramouli Nyshadham, Matthias Rupp, Brayden Bekker, Alexander V. Shapeev, Tim Mueller, Conrad W. Rosenbrock, Gábor Csányi, David W. Wingate, Gus L. W. Hart  
+### Publication  
+https://doi.org/10.1038/s41524-019-0189-9  
+### Original data link  
+https://qmml.org/datasets.html  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+15920  
+### Number of atoms  
+116380  
+### Elements included  
+Ag, Al, Co, Cu, Fe, Mg, Nb, Ni, Ti, V  
+### Properties included  
+energy, atomization energy, cauchy stress  
+<br>
+<hr>  
+
+# Usage  
+- `ds.parquet` : Aggregated dataset information.  
+- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata.  
+- `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset.  
+- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).  
+<br>
+#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
+- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
+- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
+- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
+- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
+- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)  

co/co_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7850de2fd9561b18edc8ee8319590ed9c8eec6f33ab6be82034e882cb70f0a1d
+size 7889722

cs/cs_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ecf74471fe219d6a5a8647cd9b20e355af41f62c60f1146581bd4acf65132801
+size 8324

cs_co_map/cs_co_map_0.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:51c6a18b6d9868fb16c60b6f813ac1ac292ae65d039154f4e5fcac91725afed4
+size 204866

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c837bcdb58b259fc0e3f609163390733660e8513880b9a491f4b9f1127f84ca3
+size 20037