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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

   @sebind#all5d

2. 2204107-1MB.cif

   .cif file

   @sebind#all5d

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

   @sebind#all5d

4. 2204107-MB.cif

   .cif file

   @sebind#all5d

5. 2204107-MB.xyz

   .xyz file

   @sebind#all7d

6. Crystal structures for composition: Cu6Sn3Se8

   .zip file

   4 unique crystal structures for composition Cu6Sn3Se8

   @sebind#all7d

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

   @sebind#all7d

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

   @sebind#all7d

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

   @sebind#all7d

10. agmb.cif-relaxed.cif

    .cif file

    @sebind#all7d

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

    @sebind#all8d

12. agmb.cif

    .cif file

    @sebind#all8d

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

    @sebind#all19d

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

    @sebind#all19d

15. mp-390 TiO2 anatase.cif

    .cif file

    @sebind#all19d