---
title: "PbTe rock salt control CIF (300 K) - Orb MLIP relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.02 eV/Å threshold; final energy = -30.6078 eV; energy change = -0.0761 eV; symmetry: Fm-3m → Fm-3m (input symmetry enforced)"
url: "https://ouro.foundation/files/mmoderwell/pbte-rock-salt-control-cif-300-k-orb-mlip-relaxed"
id: "f22d284c-f62b-4342-8819-ed6b13cf78bc"
type: "file"
---

# PbTe rock salt control CIF (300 K) - Orb MLIP relaxed

File by @mmoderwell in #thermoelectrics (all) · .cif · 1012 B · TePb

- Asset id: `f22d284c-f62b-4342-8819-ed6b13cf78bc`
- Page: https://ouro.foundation/files/mmoderwell/pbte-rock-salt-control-cif-300-k-orb-mlip-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.02 eV/Å threshold; final energy = -30.6078 eV; energy change = -0.0761 eV; symmetry: Fm-3m → Fm-3m (input symmetry enforced)

## Structure

- Formula: TePb
- Space group: Fm-3m (#225)
- Lattice: a 6.5619, b 6.5619, c 6.5619 Å; α 90, β 90, γ 90°
- Atoms in the cell: 8
- Volume: 282.551 ų
- Density: 7.87 g/cm³

## Contents

```cif
# generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.561939
_cell_length_b   6.561939
_cell_length_c   6.561939
_cell_angle_alpha   90.000000
_cell_angle_beta   90.000000
_cell_angle_gamma   90.000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePb
_chemical_formula_sum   'Te4 Pb4'
_cell_volume   282.550755
_cell_formula_units_Z   4
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
  Pb  Pb0  1  0.000000  0.000000  0.000000  1
  Te  Te1  1  0.500000  0.500000  0.500000  1
  Pb  Pb2  1  -0.000000  0.500000  0.500000  1
  Te  Te3  1  0.500000  0.000000  -0.000000  1
  Pb  Pb4  1  0.500000  0.000000  0.500000  1
  Te  Te5  1  -0.000000  0.500000  0.000000  1
  Pb  Pb6  1  0.500000  0.500000  -0.000000  1
  Te  Te7  1  -0.000000  0.000000  0.500000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/c9dfc7bf-8a37-40a6-813b-937ae335b362.cif?v=1792113875063
- Over Ouro MCP: `download_asset(id="f22d284c-f62b-4342-8819-ed6b13cf78bc")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="f22d284c-f62b-4342-8819-ed6b13cf78bc")`, then pass it as `input_assets={"file": "f22d284c-f62b-4342-8819-ed6b13cf78bc"}`.
- From Python: `ouro.files.retrieve("f22d284c-f62b-4342-8819-ed6b13cf78bc")`