Predicted CIF from PXRD generated with deCIFer

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -1184.0155 eV; energy change = -6.5507 eV; symmetry: P-3m1 → P1

Supercell 4x4x4 of WSe2 (Space group: P-3m1, 768 symmetry operations)

WSe2 (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)

Supercell 2x2x2 of BaSrCaCuO5 (Space group: P4mm, 64 symmetry operations)

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -51.0833 eV; energy change = -3.9952 eV; symmetry: P4mm → P4mm

BaCaCuSrO (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: BaCaCuSrO)

MatterGen generated Mn5Sb7 crystal (space group: Pm #6, crystal system: monoclinic)

Phase diagram of SiO2 with Orb v3 conservative inf MPA; eabovehull: 0.257993 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -183.6866 eV; energy change = 0.0000 eV; symmetry: P-4m2 → P-4m2

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -22.9608 eV; energy change = 0.0000 eV; symmetry: P-4m2 → P-4m2

Supercell 2x2x2 of SiO2 (Space group: P-4m2, 64 symmetry operations)

SiO2 (best of 5 space groups, final: P-4m2 #115, optimized: 417 steps, cell relaxed, symmetry refined)

Phase diagram of MnSb2 with Orb v3 conservative inf MPA; eabovehull: 0.164267 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -33.8918 eV; energy change = -1.3639 eV; symmetry: I4/mmm → I4/mmm

Predicted CIF from PXRD generated with deCIFer

Simulated XRD pattern using CuKa radiation; 20 peaks retained and 4001 XY points sampled between 10.0° and 90.0° 2θ.

Simulated XRD pattern using CuKa radiation; 13 peaks retained between 10.0° and 90.0° 2θ.

Simulated XRD pattern using CuKa radiation; 13 peaks retained between 10.0° and 90.0° 2θ.

Phonon band structure with Orb v3 conservative inf OMat (supercell [5, 5, 1], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz