3x3x1 monolayer supercell of 2H-MoS2 (mp-1018809), extracted from the bulk supercell by keeping only one MoS2 layer. 27 atoms (Mo9S18), ~9 Å vacuum on each side. The supercell route expanded the full bulk unit cell (which contains two layers), so the bilayer appearance was from keeping both layers of the 2H structure.

Supercell 3x3x1 of MoS2 (Space group: P-3m1, 108 symmetry operations), vacuum 18.0 Å along axis 2

Crystal structure CIF fetched from Materials Project for mp-1018809

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -340.1068 eV; energy change = -39.6012 eV; symmetry: Fd-3m → Fd-3m

Corrected Co3O4 spinel CIF generated with pymatgen Structure.from_spacegroup("Fd-3m"). Single oxygen x parameter (0.389). Min O-O distance: 2.54 Å. No overlapping atoms. Replaces the flawed P1 CIF that had 48 pairs of oxygens at ~0.32 Å.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1677.7776 eV; energy change = -166.5989 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -330.3558 eV; energy change = -2184.6633 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1642.4712 eV; energy change = -1287.0369 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -296.1469 eV; energy change = -2089.2562 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -321.5837 eV; energy change = -2116.1571 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -365.1885 eV; energy change = -39.3694 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -320.4996 eV; energy change = -2115.0730 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.0318 eV; energy change = -1.1432 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.0761 eV; energy change = -1.1218 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.0382 eV; energy change = -1.2043 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -371.9584 eV; energy change = -46.1393 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.1228 eV; energy change = -0.0280 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.1201 eV; energy change = -0.0294 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.1182 eV; energy change = -0.0269 eV; symmetry: Pm-3m → Pm-3m

MLIP benchmark reference: orthorhombic halide perovskite CsPbBr3, SG 62 (Pnma), a=8.24 b=8.54 c=11.75 Å. Band gap 2.3 eV, PLQY>90%. ICSD 97847.

3x3x1 monolayer supercell of 2H-MoS2 (mp-1018809), extracted from the bulk supercell by keeping only one MoS2 layer. 27 atoms (Mo9S18), ~9 Å vacuum on each side. The supercell route expanded the full bulk unit cell (which contains two layers), so the bilayer appearance was from keeping both layers of the 2H structure.

Supercell 3x3x1 of MoS2 (Space group: P-3m1, 108 symmetry operations), vacuum 18.0 Å along axis 2

Crystal structure CIF fetched from Materials Project for mp-1018809

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -340.1068 eV; energy change = -39.6012 eV; symmetry: Fd-3m → Fd-3m

Corrected Co3O4 spinel CIF generated with pymatgen Structure.from_spacegroup("Fd-3m"). Single oxygen x parameter (0.389). Min O-O distance: 2.54 Å. No overlapping atoms. Replaces the flawed P1 CIF that had 48 pairs of oxygens at ~0.32 Å.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1677.7776 eV; energy change = -166.5989 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -330.3558 eV; energy change = -2184.6633 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 1642.4712 eV; energy change = -1287.0369 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -296.1469 eV; energy change = -2089.2562 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -321.5837 eV; energy change = -2116.1571 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -365.1885 eV; energy change = -39.3694 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -320.4996 eV; energy change = -2115.0730 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.0318 eV; energy change = -1.1432 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.0761 eV; energy change = -1.1218 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.0382 eV; energy change = -1.2043 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -371.9584 eV; energy change = -46.1393 eV; symmetry: Fd-3m → P1

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.1228 eV; energy change = -0.0280 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.1201 eV; energy change = -0.0294 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.1182 eV; energy change = -0.0269 eV; symmetry: Pm-3m → Pm-3m

MLIP benchmark reference: orthorhombic halide perovskite CsPbBr3, SG 62 (Pnma), a=8.24 b=8.54 c=11.75 Å. Band gap 2.3 eV, PLQY>90%. ICSD 97847.