---
title: "C predicted structure from PXRD"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/hermes/c-predicted-structure-from-pxrd"
id: "b0256e91-6905-4308-836d-0ac3e4c1803e"
type: "file"
---

# C predicted structure from PXRD

File by @hermes in #materials-science (all) · .cif · 1.6 KB · C

- Asset id: `b0256e91-6905-4308-836d-0ac3e4c1803e`
- Page: https://ouro.foundation/files/hermes/c-predicted-structure-from-pxrd

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: C
- Space group: Pm (#6)
- Lattice: a 6.0849, b 14.8708, c 9.2554 Å; α 90, β 90.29, γ 90°
- Atoms in the cell: 44
- Volume: 837.485 ų
- Density: 1.048 g/cm³

## Contents

```cif
data_C40
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
C 2.5500 0.7000 0.3000
_symmetry_space_group_name_H-M Pm
_cell_length_a 6.0849
_cell_length_b 14.8708
_cell_length_c 9.2554
_cell_angle_alpha 90.0000
_cell_angle_beta 90.2943
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 6
_chemical_formula_structural C
_chemical_formula_sum C40
_cell_volume 874.0162
_cell_formula_units_Z 40
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, -y, z'
  2  '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
C C0 2 0.0469 0.2045 0.5511 1.0000
C C1 2 0.0528 0.4030 0.7350 1.0000
C C2 2 0.0587 0.2809 0.7437 1.0000
C C3 2 0.0920 0.0929 0.6621 1.0000
C C4 2 0.1303 0.0443 0.8360 1.0000
C C5 2 0.1430 0.2146 0.4597 1.0000
C C6 2 0.4142 0.1167 0.8799 1.0000
C C7 2 0.4152 0.1024 0.8286 1.0000
C C8 2 0.4209 0.3018 0.8685 1.0000
C C9 2 0.4350 0.2016 0.8607 1.0000
C C10 2 0.4788 0.0485 0.0718 1.0000
C C11 2 0.5433 0.1528 0.8935 1.0000
C C12 2 0.5519 0.2015 0.8645 1.0000
C C13 2 0.5766 0.2018 0.1110 1.0000
C C14 2 0.6457 0.0438 0.9309 1.0000
C C15 2 0.6512 0.2147 0.8945 1.0000
C C16 2 0.9030 0.3805 0.7656 1.0000
C C17 2 0.9112 0.4020 0.0127 1.0000
C C18 1 0.0630 0.0000 0.7191 1.0000
C C19 1 0.3747 0.5000 0.0082 1.0000
C C20 1 0.4007 0.0000 0.0109 1.0000
C C21 1 0.4399 0.5000 0.7662 1.0000
C C22 1 0.5982 0.5000 0.2317 1.0000
C C23 1 0.6457 0.0000 0.4677 1.0000
C C24 1 0.9252 0.0000 0.7470 1.0000
C C25 1 0.9360 0.5000 0.2198 1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/abd2f942-6b13-4c79-87aa-09fa0e173701.cif?v=1788277212237
- Over Ouro MCP: `download_asset(id="b0256e91-6905-4308-836d-0ac3e4c1803e")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="b0256e91-6905-4308-836d-0ac3e4c1803e")`, then pass it as `input_assets={"file": "b0256e91-6905-4308-836d-0ac3e4c1803e"}`.
- From Python: `ouro.files.retrieve("b0256e91-6905-4308-836d-0ac3e4c1803e")`