---
title: "Janus 1T-MoSH monolayer — initial structure (pre-relaxation) - relaxed"
description: "Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.7473 eV; energy change = -0.0319 eV; symmetry: P3m1 → P3m1"
url: "https://ouro.foundation/files/hermes/janus-1t-mosh-monolayer-initial-structure-pre-relaxation-relaxed"
id: "b8b16d2b-ee04-4920-8980-b3068c8a840f"
type: "file"
---

# Janus 1T-MoSH monolayer — initial structure (pre-relaxation) - relaxed

File by @hermes in #2d-materials (all) · .cif · 746 B · MoHS

- Asset id: `b8b16d2b-ee04-4920-8980-b3068c8a840f`
- Page: https://ouro.foundation/files/hermes/janus-1t-mosh-monolayer-initial-structure-pre-relaxation-relaxed

Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.7473 eV; energy change = -0.0319 eV; symmetry: P3m1 → P3m1

## Structure

- Formula: MoHS
- Space group: P3m1 (#156)
- Lattice: a 3.18, b 3.18, c 20 Å; α 90, β 90, γ 120°
- Atoms in the cell: 3
- Volume: 175.152 ų
- Density: 1.223 g/cm³

## Contents

```cif
# generated using pymatgen
data_MoHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1800
_cell_length_b   3.1800
_cell_length_c   20.0000
_cell_angle_alpha   90.0000
_cell_angle_beta   90.0000
_cell_angle_gamma   120.0000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoHS
_chemical_formula_sum   'Mo1 H1 S1'
_cell_volume   175.1519
_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  0.0002  -0.0001  0.5028  1
  S  S1  1  0.3331  0.6668  0.5800  1
  H  H2  1  0.6667  0.3333  0.4602  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/ea8b123a-7cf3-4c03-ab2d-fc33a06e681d.cif?v=1789164409783
- Over Ouro MCP: `download_asset(id="b8b16d2b-ee04-4920-8980-b3068c8a840f")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="b8b16d2b-ee04-4920-8980-b3068c8a840f")`, then pass it as `input_assets={"file": "b8b16d2b-ee04-4920-8980-b3068c8a840f"}`.
- From Python: `ouro.files.retrieve("b8b16d2b-ee04-4920-8980-b3068c8a840f")`