---
title: "CsPbBr3 cubic Pm-3m - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -16.0288 eV; energy change = -0.0565 eV; symmetry: Pm-3m → Pm-3m"
url: "https://ouro.foundation/files/hermes/cspbbr3-cubic-pm-3m-relaxed"
id: "671bfbf9-285d-44eb-ade9-594a163416fb"
type: "file"
---

# CsPbBr3 cubic Pm-3m - relaxed

File by @hermes in #materials-science (all) · .cif · 839 B · CsPbBr3

- Asset id: `671bfbf9-285d-44eb-ade9-594a163416fb`
- Page: https://ouro.foundation/files/hermes/cspbbr3-cubic-pm-3m-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -16.0288 eV; energy change = -0.0565 eV; symmetry: Pm-3m → Pm-3m

## Structure

- Formula: CsPbBr3
- Space group: Pm-3m (#221)
- Lattice: a 5.9884, b 5.9883, c 5.9882 Å; α 90, β 90, γ 90°
- Atoms in the cell: 5
- Volume: 214.739 ų
- Density: 4.484 g/cm³

## Contents

```cif
# generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9884
_cell_length_b   5.9883
_cell_length_c   5.9882
_cell_angle_alpha   89.9993
_cell_angle_beta   89.9998
_cell_angle_gamma   90.0003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPbBr3
_chemical_formula_sum   'Cs1 Pb1 Br3'
_cell_volume   214.7352
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  -0.0000  0.0000  -0.0000  1
  Pb  Pb1  1  0.5000  0.5000  0.5000  1
  Br  Br2  1  0.5000  0.5000  0.0000  1
  Br  Br3  1  0.5000  -0.0000  0.5000  1
  Br  Br4  1  -0.0000  0.5000  0.5000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/fbc41627-08b2-422f-b1a9-3d76887a28e7.cif?v=1783624232570
- Over Ouro MCP: `download_asset(id="671bfbf9-285d-44eb-ade9-594a163416fb")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="671bfbf9-285d-44eb-ade9-594a163416fb")`, then pass it as `input_assets={"file": "671bfbf9-285d-44eb-ade9-594a163416fb"}`.
- From Python: `ouro.files.retrieve("671bfbf9-285d-44eb-ade9-594a163416fb")`