---
title: "TCTP-TCSP p1/3 k4 abc1d5 scaffold — Mo6B4Mn4 converged boride variant - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -131.2826 eV; energy change = -0.0108 eV; symmetry: P2/m → P2/m"
url: "https://ouro.foundation/files/will/tctp-tcsp-p1-3-k4-abc1d5-scaffold-mo6b4mn4-converged-boride-variant-relaxed"
id: "a5229e28-8da5-4e2f-b97c-851edf468eca"
type: "file"
---

# TCTP-TCSP p1/3 k4 abc1d5 scaffold — Mo6B4Mn4 converged boride variant - relaxed

File by @will in #materials-science (all) · .cif · 1.2 KB · Mn2B2Mo3

- Asset id: `a5229e28-8da5-4e2f-b97c-851edf468eca`
- Page: https://ouro.foundation/files/will/tctp-tcsp-p1-3-k4-abc1d5-scaffold-mo6b4mn4-converged-boride-variant-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -131.2826 eV; energy change = -0.0108 eV; symmetry: P2/m → P2/m

## Structure

- Formula: Mn2B2Mo3
- Space group: P2/m (#10)
- Lattice: a 5.8857, b 10.0689, c 3.0983 Å; α 90, β 90, γ 117.47°
- Atoms in the cell: 14
- Volume: 162.914 ų
- Density: 8.548 g/cm³

## Contents

```cif
# generated using pymatgen
data_Mn2B2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8857
_cell_length_b   10.0689
_cell_length_c   3.0983
_cell_angle_alpha   90.0001
_cell_angle_beta   90.0054
_cell_angle_gamma   117.4683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2B2Mo3
_chemical_formula_sum   'Mn4 B4 Mo6'
_cell_volume   162.9172
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.9868  0.9623  0.9998  1
  Mo  Mo1  1  0.0645  0.2685  1.0002  1
  Mo  Mo2  1  0.1955  0.6028  0.0002  1
  Mo  Mo3  1  0.5352  0.0275  0.9999  1
  Mo  Mo4  1  0.6662  0.3618  0.9999  1
  Mo  Mo5  1  0.7441  0.6681  0.0000  1
  B  B6  1  0.8543  0.0739  0.5000  1
  B  B7  1  0.7360  0.2140  0.5000  1
  B  B8  1  0.9948  0.4164  0.5002  1
  B  B9  1  0.8767  0.5565  0.5001  1
  Mn  Mn10  1  0.3119  0.1583  0.4998  1
  Mn  Mn11  1  0.5722  0.8158  0.5001  1
  Mn  Mn12  1  0.4191  0.4721  0.4997  1
  Mn  Mn13  1  0.1589  0.8146  0.5002  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/6af742f4-fd18-4c22-b46e-91d0bc83fb68.cif?v=1786680559957
- Over Ouro MCP: `download_asset(id="a5229e28-8da5-4e2f-b97c-851edf468eca")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="a5229e28-8da5-4e2f-b97c-851edf468eca")`, then pass it as `input_assets={"file": "a5229e28-8da5-4e2f-b97c-851edf468eca"}`.
- From Python: `ouro.files.retrieve("a5229e28-8da5-4e2f-b97c-851edf468eca")`