Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -61.5573 eV; energy change = -17.7993 eV; symmetry: P1 → Pm
Crystal structure for Fe4CoPB2 generated by GPSK-300 (3-channel reciprocal-space DiT). 8 sites, min distance 1.81A, selected from 50 candidates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -27.7687 eV; energy change = -2.8099 eV; symmetry: P2/m → Cm
Crystal structure for FeCoPSi generated by GPSK-300 (3-channel reciprocal-space DiT). 4 sites, min distance 2.249A, selected from 47 candidates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -37.6021 eV; energy change = -5.3856 eV; symmetry: Pmm2 → Pm
Crystal structure for MnAlC3 generated by GPSK-300 (3-channel reciprocal-space DiT). 5 sites, min distance 1.477A, selected from 42 candidates.
Phase diagram of MnAlC2 with Orb v3 conservative inf MPA; eabovehull: 1.931298 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -24.1454 eV; energy change = -1.8345 eV; symmetry: P4/mmm → P4/mmm
Crystal structure for MnAlC2 generated by GPSK-300 (3-channel reciprocal-space DiT). 4 sites, min distance 2.151A, selected from 40 candidates.
Phase diagram of Mn2Co2Ge with Orb v3 conservative inf MPA; eabovehull: 0.339180 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -36.3484 eV; energy change = -1.5098 eV; symmetry: Cm → P3m1
Crystal structure for Co2Mn2Ge generated by GPSK-300 (3-channel reciprocal-space DiT). 5 sites, min distance 2.111A, selected from 40 candidates.
Phase diagram of HfCo7 with Orb v3 conservative inf MPA; eabovehull: 0.308282 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -58.3338 eV; energy change = -60.5680 eV; symmetry: Pm → Amm2
Crystal structure for HfCo7 generated by GPSK-300 (3-channel reciprocal-space DiT). 8 sites, min distance 1.304A, selected from 4 candidates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -60.5206 eV; energy change = -15.7664 eV; symmetry: P1 → P1
Crystal structure for Fe4CoSiB2 generated by GPSK-300 (3-channel reciprocal-space DiT). 8 sites, min distance 1.741A, selected from 50 candidates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -147.6828 eV; energy change = -53.8869 eV; symmetry: P1 → P1
Crystal structure for Fe15NiN2 generated by GPSK-300 (3-channel reciprocal-space DiT). 18 sites, min distance 1.204A, selected from 31 candidates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.2530 eV; energy change = -8.9692 eV; symmetry: Pm → Pmm2