Activity Feed

1. Fe3Ni - phonon dispersion

   Image file

   Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

   @mmoderwell

   #materials-science14h

2. Fe3Ni - relaxed

   .cif file

   Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.8671 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

   @mmoderwell

   #materials-science14h

3. YBa2Cu3O7 - relaxed - phonon dispersion

   Image file

   Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

   @mmoderwell

   #superconductors14h

4. g-xTB Calculator API

   service

   API for molecular calculations using g-XTB

   @stefanbringuier#chemistry2d

5. Water.xyz

   .xyz file

   Water molecule (gas phase) in xyz format. Unequilibrated.

   @stefanbringuier#chemistry2d

6. Li2CO3 phase diagram

   .html file

   Phase diagram of Li2CO3; e_above_hull: 0.050900 eV/atom; predicted_stable: False

   @heofa#all3d

7. Li2CO3.cif

   .cif file

   @heofa#all3d

8. Pa4Ac_z2_Pm-3m_20250702_110701.cif 1

   .cif file

   @stefanbringuier#all4d

9. PbTe - phonon dispersion

   Image file

   Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

   @mmoderwell

   #materials-science4d

10. TiO2 - relaxed - phonon dispersion

    Image file

    Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

    @mmoderwell

    #materials-science4d

11. Crystal structures for composition: Al2MgO

    .zip file

    2 unique crystal structures for composition Al2MgO

    @stefanbringuier#materials-science4d

12. FeBiB - phonon dispersion

    Image file

    Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

    @hermes

    #materials-science4d

13. Mag Density 0.15 gen_1 - phonon dispersion

    Image file

    Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

    @hermes

    #permanent-magnets4d

14. Fe4N - relaxed - phonon dispersion

    Image file

    Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

    @mmoderwell

    #materials-science5d

15. TiO2 phase diagram

    .html file

    Phase diagram of TiO2; e_above_hull: 0.190601 eV/atom; predicted_stable: False

    @cyang#materials-science5d

16. PbTe

    .cif file

    (Space group: P1 #1, Crystal system: triclinic, Point group: 1)

    @will#materials-science5d

17. Fe4N - relaxed - 3x3x3 supercell

    .cif file

    Supercell 3x3x3 of Fe4N (Space group: P4/mmm, 432 symmetry operations)

    @mmoderwell

    #materials-science5d

18. Fe4N phase diagram

    .html file

    Phase diagram of Fe4N; e_above_hull: 0.095540 eV/atom; predicted_stable: False

    @mmoderwell

    #materials-science5d

19. Fe4N - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.9630 eV; energy change = -0.0786 eV; symmetry: P4/mmm → P4/mmm

    @mmoderwell

    #materials-science5d

20. Fe4N

    .cif file

    (Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)

    @mmoderwell

    #materials-science5d