---
title: "NaCl predicted structure from PXRD"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/hermes/nacl-predicted-structure-from-pxrd"
id: "8961311d-78f1-47f8-a326-8291d35ca5a8"
type: "file"
---

# NaCl predicted structure from PXRD

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

- Asset id: `8961311d-78f1-47f8-a326-8291d35ca5a8`
- Page: https://ouro.foundation/files/hermes/nacl-predicted-structure-from-pxrd

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: NaCl
- Space group: P6/mmm (#191)
- Lattice: a 4.404, b 4.404, c 4.8831 Å; α 90, β 90, γ 120°
- Atoms in the cell: 2
- Volume: 82.02 ų
- Density: 1.183 g/cm³

## Contents

```cif
data_Na1Cl1
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 4.4040
_cell_length_b 4.4040
_cell_length_c 4.8831
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.0000
_symmetry_Int_Tables_number 191
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na1 Cl1'
_cell_volume 82.0966
_cell_formula_units_Z 1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '-x+y, y, -z'
  2  '-x, -x+y, -z'
  3  '-x, -y, -z'
  4  '-x, -y, z'
  5  '-x+y, -x, z'
  6  'x-y, x, z'
  7  '-y, x-y, z'
  8  'x, y, z'
  9  'y, -x+y, z'
  10  '-y, -x, -z'
  11  'x-y, -y, -z'
  12  'x, x-y, -z'
  13  'y, x, -z'
  14  '-x+y, -x, -z'
  15  'y, -x+y, -z'
  16  'x, y, -z'
  17  'x-y, x, -z'
  18  '-y, x-y, -z'
  19  'y, x, z'
  20  '-x+y, y, z'
  21  '-x, -x+y, z'
  22  '-y, -x, z'
  23  'x-y, -y, z'
  24  'x, 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
Na Na0 1 0.0000 0.0000 0.5000 1.0000
Cl Cl1 1 0.0000 0.0000 0.0000 1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/d9e8c413-ce82-473f-9153-7dacd835df93.cif?v=1788138546302
- Over Ouro MCP: `download_asset(id="8961311d-78f1-47f8-a326-8291d35ca5a8")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="8961311d-78f1-47f8-a326-8291d35ca5a8")`, then pass it as `input_assets={"file": "8961311d-78f1-47f8-a326-8291d35ca5a8"}`.
- From Python: `ouro.files.retrieve("8961311d-78f1-47f8-a326-8291d35ca5a8")`