2mo

Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation 1

Name: Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation 1
Uploaded: 2025-08-07T10:36:45.968327+00:00
Description: Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9063 eV; energy change = -5.3118 eV; symmetry: P6_3/mcm → C2/m

Relax a crystal structure with animation

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9063 eV; energy change = -5.3118 eV; symmetry: P6_3/mcm → C2/m

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.mp4 file

ARR license

1 input asset

Fe12Mn2Bi2 (P6_3/mcm)
.cif file
Fe12Mn2Bi2 (auto-selected space group: P6_3/mcm #193)
2mo

1 reference

We should be relaxing cell params too
post
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP
2mo

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Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation 1

Fe12Mn2Bi2 (P6_3/mcm)

We should be relaxing cell params too