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  1. 2204107-1MB.cif - relaxed

    .cif file

    Relaxed with Orb v3; 0.01 eV/Å threshold; final energy = -238.4837 eV; energy change = -6.1241 eV; symmetry: P1 → P1

    4mo

  2. 2204107-1MB.cif

    .cif file
    4mo

  3. 2204107-MB.cif - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -587.1338 eV; energy change = -21.7313 eV; symmetry: P-1 → P1

    4mo

  4. 2204107-MB.cif

    .cif file
    4mo

  5. 2204107-MB.xyz

    .xyz file
    4mo

  6. Crystal structures for composition: Cu6Sn3Se8

    .zip file

    4 unique crystal structures for composition Cu6Sn3Se8

    4mo

  7. agmb.cif-relaxed.cif - relaxed 2

    .cif file

    Relaxed with Orb v3; 0.0 eV/Å threshold; final energy = -308.6371 eV; energy change = -0.0525 eV; symmetry: P1 → P1

    4mo

  8. agmb.cif-relaxed.cif - relaxed 1

    .cif file

    Relaxed with Orb v3; 0.001 eV/Å threshold; final energy = -308.6371 eV; energy change = -0.0524 eV; symmetry: P1 → P1

    4mo

  9. agmb.cif-relaxed.cif - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -308.5846 eV; energy change = 0.0000 eV; symmetry: P1 → P1

    4mo

  10. agmb.cif-relaxed.cif

    .cif file
    4mo

  11. agmb.cif - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -308.5846 eV; energy change = -7.7361 eV; symmetry: P1 → P1

    4mo

  12. agmb.cif

    .cif file
    4mo

  13. mp-390 TiO2 anatase.cif - relaxed 1

    .cif file

    Relaxed with Orb v3; 0.01 eV/Å threshold; final energy = -107.6264 eV; energy change = -0.0026 eV; symmetry: I4_1/amd → I4_1/amd

    4mo

  14. mp-390 TiO2 anatase.cif - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -107.6264 eV; energy change = -0.0026 eV; symmetry: I4_1/amd → I4_1/amd

    4mo

  15. mp-390 TiO2 anatase.cif

    .cif file
    4mo