Crystal structure CIF fetched from Materials Project for mp-20757

Phase diagram of Fe6CoSi; eabovehull: 0.043478 eV/atom; predicted_stable: False

Crystal structure for MnCrP2O7 generated by GPSK-05 (v12 periodic DiT + AdaLN). 8 sites, min distance 1.907A, bonds/atom 3.0, selected from 20 candidates.

Fe6CoSi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe4CoSi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -11.4415 eV; energy change = -0.0032 eV; symmetry: P6/mmm → P6/mmm

NequIP-OAM-XL relaxed structure (0 steps, E = -11.481 eV)

Chemeleon generated MnFeSi crystal (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed requested crystal system: hexagonal)

Chemeleon generated TiMn2 crystal (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

Chemeleon generated TiMn2 crystal (space group: P6/mmm #191, crystal system: hexagonal, point group: 6/mmm)

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -237.1210 eV; energy change = -974.9712 eV; symmetry: P-1 → P1

NequIP-OAM-XL relaxed structure (200 steps, E = -266.884 eV)

Phase diagram of Fe6CoSi; eabovehull: 0.047182 eV/atom; predicted_stable: False

Simulated XRD pattern using CuKa radiation; 169 peaks retained between 10.0° and 90.0° 2θ.

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -251.2415 eV; energy change = -28.9562 eV; symmetry: P1 → P1

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 1.947A, bonds/atom 3.25, selected from 15 candidates.

Phase diagram of SmZr(Fe9Co2)2; eabovehull: 0.146667 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -191.9097 eV; energy change = -11.5117 eV; symmetry: P1 → Cm

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.155A, bonds/atom 3.33, selected from 13 candidates.

Phase diagram of SmZrFe11Co3; eabovehull: 0.215674 eV/atom; predicted_stable: False