Name: CrN-mMTP-Paramagnetic-ActiveLearning Extended ID: CrN-mMTP-Paramagnetic-ActiveLearning__Kotykhov-Hodapp-Tantardini-Kravtsov-Kruglov-Shapeev-Novikov__DS_zjs2zamw2hvn_0 Description: Training set for a magnetic Moment Tensor Potential (mMTP) for paramagnetic B1-CrN, created via active learning. Contains 2423 configurations of 64-atom CrN supercells with collinear atomic magnetic moments and magnetic forces (negative derivatives of energy with respect to magnetic moments, in eV/mu_B). Configurations generated using constrained DFT (cDFT) with ABINIT and PAW PBE pseudopotentials with a 6x6x6 k-point mesh and 25 Hartree plane-wave cutoff energy. The fitted mMTP accurately reproduces elastic constants, phonon spectrum, linear thermal expansion coefficient, and specific heat capacity of paramagnetic B1-CrN, with thermal properties (quasi-harmonic approximation) in good agreement with experimental results. Note: ColabFit dataset contains energy, atomic forces, and stress. Refer to the original files for per-atom magnetic moment and magnetic force data. Authors: Alexey S. Kotykhov Max Hodapp Christian Tantardini Konstantin Kravtsov Ivan Kruglov Alexander V. Shapeev Ivan S. Novikov DOI: None Calculated Property Types: atomic_forces cauchy_stress energy Elements: Cr (50.0%) N (50.0%) Methods: DFT-PBE Software: ABINIT Number of Configurations: 1,702 Number of Atoms: 150,080 Publication Link: https://doi.org/10.48550/arXiv.2412.20214 Data Source Link: https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP