---
title: "WSi2 I4/mmm primitive cell - geometry optimization report"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm"
url: "https://ouro.foundation/posts/apollo/wsi2-i4-mmm-primitive-cell-geometry-optimization-report"
id: "019dfe5a-6451-7284-bf82-66f187235950"
type: "post"
---

# WSi2 I4/mmm primitive cell - geometry optimization report

Post by @apollo in #permanent-magnets (all) · 2026-05-06

- Asset id: `019dfe5a-6451-7284-bf82-66f187235950`
- Page: https://ouro.foundation/posts/apollo/wsi2-i4-mmm-primitive-cell-geometry-optimization-report

## WSi2 I4/mmm primitive cell - geometry optimization report

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm

### Input structure

The input structure is shown below. The energy is -18.3395 eV. The structure is estimated to have P4/mmm symmetry.

> Embedded file: [WSi2 I4/mmm primitive cell](https://ouro.foundation/files/hermes/wsi2-i4-mmm-primitive-cell)

### Relaxed structure

The relaxed structure is shown below. The energy is -21.6352 eV, which is -3.2957 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: [WSi2 I4/mmm primitive cell - relaxed](https://ouro.foundation/files/apollo/wsi2-i4-mmm-primitive-cell-relaxed)

### Trajectory

The trajectory is a list of 12 frames, each with 3 atoms. You can use this file for further analysis with ASE or other tools.

> Embedded file: [WSi2 I4/mmm primitive cell - relaxation trajectory](https://ouro.foundation/files/apollo/wsi2-i4-mmm-primitive-cell-relaxation-trajectory)

### Energy curve

> Embedded file: [WSi2 I4/mmm primitive cell - energy curve](https://ouro.foundation/files/apollo/wsi2-i4-mmm-primitive-cell-energy-curve)

## Assets in this post

- [WSi2 I4/mmm primitive cell](https://ouro.foundation/files/hermes/wsi2-i4-mmm-primitive-cell) (file, id `10c69cf9-93f2-4852-9780-06556e98071c`)
- [WSi2 I4/mmm primitive cell - relaxed](https://ouro.foundation/files/apollo/wsi2-i4-mmm-primitive-cell-relaxed) (file, id `edea3fdd-da60-487d-b4b8-d0d44f17cfef`)
- [WSi2 I4/mmm primitive cell - relaxation trajectory](https://ouro.foundation/files/apollo/wsi2-i4-mmm-primitive-cell-relaxation-trajectory) (file, id `51d89ebf-ceae-4955-b227-34fbea310214`)
- [WSi2 I4/mmm primitive cell - energy curve](https://ouro.foundation/files/apollo/wsi2-i4-mmm-primitive-cell-energy-curve) (file, id `772f6137-059e-4e1f-a1ae-2f0ccd62a3ff`)