---
title: "TCTP-TCSP p1/4 k2 Mo-B-Mn local Orb survivor 88b592aa83 - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -0.0075 eV; symmetry: Cmmm → Cmmm"
url: "https://ouro.foundation/files/will/tctp-tcsp-p1-4-k2-mo-b-mn-local-orb-survivor-88b592aa83-relaxed"
id: "3805b9d2-9440-4453-bc94-6333c386d96c"
type: "file"
---

# TCTP-TCSP p1/4 k2 Mo-B-Mn local Orb survivor 88b592aa83 - relaxed

File by @will in #materials-science (all) · .cif · 996 B · Mn3B2Mo4

- Asset id: `3805b9d2-9440-4453-bc94-6333c386d96c`
- Page: https://ouro.foundation/files/will/tctp-tcsp-p1-4-k2-mo-b-mn-local-orb-survivor-88b592aa83-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -0.0075 eV; symmetry: Cmmm → Cmmm

## Structure

- Formula: Mn3B2Mo4
- Space group: Cmmm (#65)
- Lattice: a 5.8532, b 5.8533, c 3.1982 Å; α 90, β 90, γ 99.87°
- Atoms in the cell: 9
- Volume: 107.952 ų
- Density: 8.771 g/cm³

## Contents

```cif
# generated using pymatgen
data_Mn3(BMo2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8532
_cell_length_b   5.8533
_cell_length_c   3.1982
_cell_angle_alpha   89.9951
_cell_angle_beta   90.0028
_cell_angle_gamma   99.8658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(BMo2)2
_chemical_formula_sum   'Mn3 B2 Mo4'
_cell_volume   107.9532
_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
  Mo  Mo0  1  0.9665  0.0337  0.9997  1
  Mo  Mo1  1  0.0561  0.5562  1.0000  1
  Mo  Mo2  1  0.4438  0.9438  1.0001  1
  Mo  Mo3  1  0.5335  0.4665  0.9998  1
  B  B4  1  0.1505  0.8495  0.5001  1
  B  B5  1  0.3494  0.6505  0.5000  1
  Mn  Mn6  1  0.7500  0.7499  0.5000  1
  Mn  Mn7  1  0.2500  0.2499  0.5000  1
  Mn  Mn8  1  0.7502  0.2500  0.5002  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/fb24516c-43c2-42e5-853d-32e66d430add.cif?v=1786658333388
- Over Ouro MCP: `download_asset(id="3805b9d2-9440-4453-bc94-6333c386d96c")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="3805b9d2-9440-4453-bc94-6333c386d96c")`, then pass it as `input_assets={"file": "3805b9d2-9440-4453-bc94-6333c386d96c"}`.
- From Python: `ouro.files.retrieve("3805b9d2-9440-4453-bc94-6333c386d96c")`