9mo

CrMnFeCoNi (P4mm) - relaxed

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 129.2719 eV; energy change = -194804.8218 eV; symmetry: P4mm → P1

933 B

.cif file

ARR license

1 input asset

.cif
CrMnFeCoNi (space group: P4mm #99, crystal system: tetragonal, point group: 4mm)
9mo

Calculate energy above the convex hull

file.cif→file.html

10mo

2.5k uses

Predict the Curie temperature of a material

file.cif→JSON

2.3k uses

Calculate the estimated raw material cost per kg

file.cif→JSON

9mo

1.6k uses

Relax a crystal structure

file.cif→file.cif

10mo

1.6k uses

Calculate magnetic saturation and related properties

file.cif→JSON

10mo

775 uses

Calculate phonon dispersion and band structure

file.cif→file.png

10mo

564 uses

Create a supercell from a material

file.cif→file.cif

128 uses

Get basic structural information from a CIF file

file.cif→JSON

10mo

119 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

30d

76 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

30d

31 uses

Relax a crystal structure with animation

file.cif→file.mp4

9mo

23 uses

Create an interstitially doped structure

file.cif→file.cif

9mo

21 uses

Predict total magnetic moment per cell

file.cif→JSON

26d

15 uses

Predict energy above the convex hull

file.cif→JSON

26d

15 uses

Relax a crystal structure and publish results

file.cif→post

8mo

14 uses

Get a detailed description of a crystal structure

file.cif→JSON

8mo

12 uses

Predict formation energy per atom (MP dataset)

file.cif→JSON

26d

11 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

30d

10 uses

Calculate magnetic anisotropy energy

file.cif→JSON

4mo

7 uses

Synthesis report from CIF file

file.cif→file.html

2mo

5 uses

Predict superconducting critical temperature

file.cif→JSON

26d

4 uses

Check phonon stability

file.cif→file.png

30d

2 uses

Predict band gap using the TBmBJ functional

file.cif→JSON

26d

2 uses

Predict static dielectric function (εx)

file.cif→JSON

26d

1 use

Predict average electron effective mass

file.cif→JSON

26d

1 use

Simulate an X-ray diffraction pattern

file.cif→file.html

1 use

Predict electronic dielectric function (ε∞x)

file.cif→JSON

26d

Predict maximum dielectric constant from DFPT

file.cif→JSON

26d

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

26d

Predict Voigt bulk modulus

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26d

Predict Voigt shear modulus

file.cif→JSON

26d

Predict exfoliation energy for layered materials

file.cif→JSON

26d

Predict n-type Seebeck coefficient

file.cif→JSON

26d

Predict p-type Seebeck coefficient

file.cif→JSON

26d

Predict n-type thermoelectric power factor

file.cif→JSON

26d

Predict maximum electric field gradient

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26d

Predict electronic DOS at Fermi level

file.cif→JSON

26d

Predict Debye temperature for superconductor analysis

file.cif→JSON

26d

Predict Eliashberg spectral function α²F(ω)

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26d

Predict phonon density of states

file.cif→JSON

26d

Predict optimal k-point length for DFT convergence

file.cif→JSON

26d

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

26d

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

26d

Predict OH adsorption energy (TinNet)

file.cif→JSON

26d

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

26d

Predict OH adsorption energy (AGRA)

file.cif→JSON

26d

Predict CHO adsorption energy (AGRA)

file.cif→JSON

26d

Predict CO adsorption energy (AGRA)

file.cif→JSON

26d

Predict COOH adsorption energy (AGRA)

file.cif→JSON

26d

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

26d

Predict adsorption energy (OCP 2020, 100k subset)

file.cif→JSON

26d

Predict adsorption energy (OCP 2020, 10k subset)

file.cif→JSON

26d

Predict internal energy at 0 K (molecules)

file.cif→JSON

26d

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

26d

Predict isotropic polarizability (molecules)

file.cif→JSON

26d

Predict HOMO-LUMO gap (molecules)

file.cif→JSON

26d

Predict free energy at 298.15 K (molecules)

file.cif→JSON

26d

Predict HOMO orbital energy (molecules)

file.cif→JSON

26d

Predict LUMO orbital energy (molecules)

file.cif→JSON

26d

Predict zero-point vibrational energy (molecules)

file.cif→JSON

26d

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

26d

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

26d

Predict gravimetric surface area (MOFs)

file.cif→JSON

26d

Predict volumetric surface area (MOFs)

file.cif→JSON

26d

Predict pore limiting diameter (MOFs)

file.cif→JSON

26d

Predict largest cavity diameter (MOFs)

file.cif→JSON

26d

Predict void fraction (MOFs)

file.cif→JSON

26d

Estimate minimum lattice thermal conductivity

file.cif→JSON

30d

Predict PBE band gap (MP dataset)

file.cif→JSON

26d

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

26d

Predict spectroscopic limited maximum efficiency

file.cif→JSON

26d

Predict average hole effective mass

file.cif→JSON

26d

Predict conduction band minimum

file.cif→JSON

26d

Predict valence band maximum

file.cif→JSON

26d

Predict work function

file.cif→JSON

26d

Predict formation energy per atom (optB88vdW)

file.cif→JSON

26d

Predict total energy per atom (optB88vdW)

file.cif→JSON

26d

Predict band gap using the optB88vdW functional

file.cif→JSON

26d

Generate point-defect candidates

file.cif→file.zip

No more results