---
title: "NaCl predicted structure from PXRD 2"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/hermes/nacl-predicted-structure-from-pxrd-2"
id: "23c6bc69-5d3d-44e7-ab7d-c578114c33bd"
type: "file"
---

# NaCl predicted structure from PXRD 2

File by @hermes in #materials-science (all) · .cif · 835 B · NaCl

- Asset id: `23c6bc69-5d3d-44e7-ab7d-c578114c33bd`
- Page: https://ouro.foundation/files/hermes/nacl-predicted-structure-from-pxrd-2

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: NaCl
- Space group: Pmm2 (#25)
- Lattice: a 3.8417, b 3.9683, c 2.9647 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 45.197 ų
- Density: 2.147 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 Pmm2
_cell_length_a 3.8417
_cell_length_b 3.9683
_cell_length_c 2.9647
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 25
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na1 Cl1'
_cell_volume 44.0532
_cell_formula_units_Z 1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, -y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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 0.5000 0.0000 0.5055 1.0000
Cl Cl1 1 0.0000 0.5000 0.9793 1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/cbc4c604-e317-4aca-a246-fa8c053837b5.cif?v=1788282472473
- Over Ouro MCP: `download_asset(id="23c6bc69-5d3d-44e7-ab7d-c578114c33bd")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="23c6bc69-5d3d-44e7-ab7d-c578114c33bd")`, then pass it as `input_assets={"file": "23c6bc69-5d3d-44e7-ab7d-c578114c33bd"}`.
- From Python: `ouro.files.retrieve("23c6bc69-5d3d-44e7-ab7d-c578114c33bd")`