ASE trajectory with 359 frames; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1
Phase diagram of Fe5B2P; eabovehull: 0.812155 eV/atom; predicted_stable: False
Fe5PB2 (requested SG: P-4m2 #115, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of Fe5B2P; eabovehull: 0.257771 eV/atom; predicted_stable: False
Fe5PB2 (requested SG: P-4m2 #115, calculated SG: P4/mmm #123, optimized: 318 steps, cell relaxed (isotropic))
Phase diagram of Fe5B2P; eabovehull: 0.246174 eV/atom; predicted_stable: False
Fe5PB2 (requested SG: P-4m2 #115, calculated SG: C2 #5, optimized: 91 steps, cell relaxed (isotropic))
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -145.9512 eV; ΔE = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Phase diagram of Fe5B2P; eabovehull: 1.029672 eV/atom; predicted_stable: False
Fe5PB2 (requested space group: P-4m2 #115, optimized: 34 steps, cell relaxed (isotropic))
Phase diagram of MnFe3B2; eabovehull: 0.248638 eV/atom; predicted_stable: False
Fe3MnB2 (requested SG: P-4m2 #115, calculated SG: I-4m2 #119, optimized: 67 steps, cell relaxed (isotropic))
Phase diagram of Fe5B2P; eabovehull: 0.265534 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -716.1492 eV; energy change = -0.2003 eV; symmetry: P1 → P1
Fe5PB2 (requested SG: P-4m2 #115, calculated SG: P1 #1, optimized: 259 steps, cell relaxed (isotropic))
Phase diagram of Fe4(CoNi)3; eabovehull: 0.153355 eV/atom; predicted_stable: False
Phase diagram of Fe5B2P; eabovehull: 0.470091 eV/atom; predicted_stable: False
Fe40Co30Ni30 (requested SG: Pban #50, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Fe5PB2 (requested SG: P-4m2 #115, calculated SG: P1 #1, optimized: 374 steps, cell relaxed (isotropic))