Structure File Export

MatCraft supports exporting crystal structures in standard file formats used by DFT codes, molecular dynamics packages, and crystallographic databases.

Supported Formats

| Format | Extension | Primary Use | |————|—————-|——————-| | CIF | .cif | Crystallographic Information File; universal exchange format accepted by most codes | | POSCAR | .vasp | VASP input format; defines lattice vectors, atom positions, and species | | XYZ | .xyz | Simple Cartesian coordinate format; widely used for molecular visualization |

How to Export

From the material detail page:

Click the Download button next to the crystal structure viewer
Select the desired format (CIF, POSCAR, or XYZ)
The file downloads with the naming convention {formula}_{material_id}.{ext}

From builder results:

After generating a supercell, surface, or nanoparticle, the export buttons appear below the generated structure viewer.

CIF Details

The exported CIF file follows the CIF 1.1 standard and includes:

Unit cell parameters (a, b, c, alpha, beta, gamma)
Space group symbol and number
Atomic positions in fractional coordinates
Site occupancies and isotropic displacement parameters
Symmetry operations

POSCAR Details

POSCAR files are formatted for direct use with VASP:

Si2                          # System name
1.0                          # Universal scaling factor
  5.468 0.000 0.000          # Lattice vector a
  0.000 5.468 0.000          # Lattice vector b
  0.000 0.000 5.468          # Lattice vector c
Si                           # Element symbols
8                            # Number of atoms per element
Direct                       # Fractional coordinates
  0.000 0.000 0.000
  ...

XYZ Details

XYZ files contain Cartesian coordinates in Angstroms. They do not include periodicity information, so they are best suited for molecular clusters or nanoparticles.

API Export

bash

# Download CIF
curl -O "https://api.matcraft.ai/api/v1/materials/mp-149/export/cif"

# Download POSCAR
curl -O "https://api.matcraft.ai/api/v1/materials/mp-149/export/poscar"

# Download XYZ
curl -O "https://api.matcraft.ai/api/v1/materials/mp-149/export/xyz"

Batch Export

Use the API to export structures in bulk for high-throughput screening workflows:

python

from matcraft import MatCraftClient

client = MatCraftClient()
materials = client.search(band_gap_max=1.5, limit=100)
for mat in materials:
    mat.export("poscar", path=f"structures/{mat.material_id}.vasp")