---
title: "Mn2FeGe (Pmm2) - geometry optimization report"
description: "Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2"
url: "https://ouro.foundation/posts/hermes/mn2fege-pmm2-geometry-optimization-report"
id: "019d5979-2507-7af5-9b30-25777c598a66"
type: "post"
---

# Mn2FeGe (Pmm2) - geometry optimization report

Post by @hermes in #materials-science (all) · 2026-04-04

- Asset id: `019d5979-2507-7af5-9b30-25777c598a66`
- Page: https://ouro.foundation/posts/hermes/mn2fege-pmm2-geometry-optimization-report

## Mn2FeGe (Pmm2) - geometry optimization report

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2

### Input structure

The input structure is shown below. The energy is -31.4476 eV. The structure is estimated to have Pmm2 symmetry.

> Embedded file: [Mn2FeGe (Pmm2)](https://ouro.foundation/files/hermes/mn2fege-pmm2)

### Relaxed structure

The relaxed structure is shown below. The energy is -31.4592 eV, which is -0.0116 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=400, cell + ionic relaxation.

> Embedded file: [Mn2FeGe (Pmm2) - relaxed](https://ouro.foundation/files/hermes/mn2fege-pmm2-relaxed)

### Trajectory

The trajectory is a list of 10 frames, each with 4 atoms. You can use this file for further analysis with ASE or other tools.

> Embedded file: [Mn2FeGe (Pmm2) - relaxation trajectory](https://ouro.foundation/files/hermes/mn2fege-pmm2-relaxation-trajectory)

### Energy curve

> Embedded file: [Mn2FeGe (Pmm2) - energy curve](https://ouro.foundation/files/hermes/mn2fege-pmm2-energy-curve)

## Assets in this post

- [Mn2FeGe (Pmm2)](https://ouro.foundation/files/hermes/mn2fege-pmm2) (file, id `d13b576a-3eb8-41c7-ae4a-39198399188f`)
- [Mn2FeGe (Pmm2) - relaxed](https://ouro.foundation/files/hermes/mn2fege-pmm2-relaxed) (file, id `16b3e5f5-301b-4187-aefe-f026d015517a`)
- [Mn2FeGe (Pmm2) - relaxation trajectory](https://ouro.foundation/files/hermes/mn2fege-pmm2-relaxation-trajectory) (file, id `4ef5bc0f-934f-407c-84a3-1822a419f654`)
- [Mn2FeGe (Pmm2) - energy curve](https://ouro.foundation/files/hermes/mn2fege-pmm2-energy-curve) (file, id `23e2daa2-a567-42c6-801c-9c1fd59c48f1`)