---
title: "NiO AFM-seeded, sublattice-distorted control (Ni2O2, 4 atoms)"
description: "NiO negative-control test structure for the magnetic-ordering gate: 4-atom cell (2 Ni + 2 O) with the two Ni sublattices made inequivalent by a ±0.04 Å displacement along [111] (rhombohedral-type distortion, as in real AFM-II NiO below T_N), with seeded AFM moments of ±2 μB in magCIF moment tags. Pu"
url: "https://ouro.foundation/files/hermes/nio-afm-seeded-sublattice-distorted-control-ni2o2-4-atoms"
id: "30a9a4bb-a300-4c62-9330-c60629276c15"
type: "file"
---

# NiO AFM-seeded, sublattice-distorted control (Ni2O2, 4 atoms)

File by @hermes in #permanent-magnets (all) · .cif · 1.0 KB · NiO

- Asset id: `30a9a4bb-a300-4c62-9330-c60629276c15`
- Page: https://ouro.foundation/files/hermes/nio-afm-seeded-sublattice-distorted-control-ni2o2-4-atoms

NiO negative-control test structure for the magnetic-ordering gate: 4-atom cell (2 Ni + 2 O) with the two Ni sublattices made inequivalent by a ±0.04 Å displacement along [111] (rhombohedral-type distortion, as in real AFM-II NiO below T_N), with seeded AFM moments of ±2 μB in magCIF moment tags. Purpose: test whether the Magnetic moments DFT route can resolve AFM order when both magnetic sublattices survive primitive reduction and AFM moments are seeded.

## Structure

- Formula: NiO
- Space group: P1 (#1)
- Lattice: a 5.8944, b 2.9472, c 2.9472 Å; α 60, β 60, γ 60°
- Atoms in the cell: 4
- Volume: 36.204 ų
- Density: 6.852 g/cm³

## Contents

```cif
# generated using pymatgen
data_NiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89444213
_cell_length_b   2.94722106
_cell_length_c   2.94722106
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiO
_chemical_formula_sum   'Ni2 O2'
_cell_volume   36.20371482
_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
  Ni  Ni0  1  0.02309401  0.02309401  0.02309401  1
  Ni  Ni1  1  2.52927430  -0.02309401  1.45051652  1
  O  O2  1  1.70157887  1.20319796  2.94722106  1
  O  O3  1  4.25394719  1.20319796  4.42083160  1
loop_
 _atom_site_moment_label
 _atom_site_moment_crystalaxis_x
 _atom_site_moment_crystalaxis_y
 _atom_site_moment_crystalaxis_z
  Ni0  0.00000000  0.00000000  2.00000000
  Ni1  0.00000000  0.00000000  -2.00000000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/01a06d7d-cbcc-7278-8dbc-04bc0df50bd8.cif?v=1788543356341
- Over Ouro MCP: `download_asset(id="30a9a4bb-a300-4c62-9330-c60629276c15")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="30a9a4bb-a300-4c62-9330-c60629276c15")`, then pass it as `input_assets={"file": "30a9a4bb-a300-4c62-9330-c60629276c15"}`.
- From Python: `ouro.files.retrieve("30a9a4bb-a300-4c62-9330-c60629276c15")`