---
title: "NaCl predicted structure from PXRD"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/mmoderwell/nacl-predicted-structure-from-pxrd"
id: "24ef216e-68ee-4220-baba-0140ffb4f0bc"
type: "file"
---

# NaCl predicted structure from PXRD

File by @mmoderwell in #materials-science (all) · .cif · 1.0 KB · NaCl

- Asset id: `24ef216e-68ee-4220-baba-0140ffb4f0bc`
- Page: https://ouro.foundation/files/mmoderwell/nacl-predicted-structure-from-pxrd

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: NaCl
- Space group: P4/mmm (#123)
- Lattice: a 3.0143, b 3.0143, c 6.6573 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 60.488 ų
- Density: 1.604 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 P4/mmm
_cell_length_a 3.0143
_cell_length_b 3.0143
_cell_length_c 6.6573
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 123
_chemical_formula_structural NaCl
_chemical_formula_sum 'Na1 Cl1'
_cell_volume 60.2623
_cell_formula_units_Z 1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, -z'
  2  '-y, x, -z'
  3  '-x, y, z'
  4  'y, -x, z'
  5  'x, -y, -z'
  6  '-y, x, z'
  7  '-x, -y, z'
  8  'x, y, z'
  9  'y, x, -z'
  10  '-x, y, -z'
  11  '-y, -x, -z'
  12  '-x, -y, -z'
  13  'y, -x, -z'
  14  '-y, -x, z'
  15  'x, -y, z'
  16  'y, x, 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 0.5000 0.0000 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/847f4445-78ee-41b1-913b-5bd155c71b13/54bd74f8-b4a3-49ef-b633-f668f379bd95.cif?v=1788220611977
- Over Ouro MCP: `download_asset(id="24ef216e-68ee-4220-baba-0140ffb4f0bc")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="24ef216e-68ee-4220-baba-0140ffb4f0bc")`, then pass it as `input_assets={"file": "24ef216e-68ee-4220-baba-0140ffb4f0bc"}`.
- From Python: `ouro.files.retrieve("24ef216e-68ee-4220-baba-0140ffb4f0bc")`