7mo

Ba2Cu3FO5Sr (Pmmm) - relaxed

Relax a crystal structure

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -62.7596 eV; energy change = -0.9029 eV; symmetry: Pmmm → Pmmm

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.cif file

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1 input asset

.cif file
Ba2Cu3FO5Sr (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
7mo

1 derivative asset

Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
7mo

Calculate Thermochemistry

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8mo

Calculate IR Spectrum

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8mo

Analyze Structure

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8mo

Calculate energy above hull

file.cif→file.html

8mo

Create interstitially doped structure

file.cif→file.cif

7mo

Synthesis report from CIF file

file.cif→file.html

18d

Calculate magnetic anisotropy energy

file.cif→JSON

2mo

Relax a crystal structure

file.cif→file.cif

8mo

Get a detailed description of a crystal structure

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7mo

Relax a crystal structure and create a post

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6mo

Relax a crystal structure with animation

file.cif→file.mp4

7mo

Calculate phonon dispersion and return band structure plot

file.cif→file.png

8mo

Create a supercell from a material

file.cif→file.cif

10mo

Calculate magnetic saturation and related properties

file.cif→JSON

8mo

Predict the Curie temperature of a material

file.cif→JSON

10mo

Calculate the estimated raw material cost per kg

file.cif→JSON

7mo

Get basic structural information from a CIF file

file.cif→JSON

8mo

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data

Ba2Cu3FO5Sr (Pmmm) - relaxed

Calculate Thermochemistry

Calculate IR Spectrum

Analyze Structure

Calculate energy above hull

Create interstitially doped structure

Synthesis report from CIF file

Calculate magnetic anisotropy energy

Relax a crystal structure

Get a detailed description of a crystal structure

Relax a crystal structure and create a post

Relax a crystal structure with animation

Calculate phonon dispersion and return band structure plot

Create a supercell from a material

Calculate magnetic saturation and related properties

Predict the Curie temperature of a material

Calculate the estimated raw material cost per kg

Get basic structural information from a CIF file

data

Ba2Cu3FO5Sr (Pmmm) - relaxed

Calculate Thermochemistry

Calculate IR Spectrum

Analyze Structure

Calculate energy above hull

Create interstitially doped structure

Synthesis report from CIF file

Calculate magnetic anisotropy energy

Relax a crystal structure

Get a detailed description of a crystal structure

Relax a crystal structure and create a post

Relax a crystal structure with animation

Calculate phonon dispersion and return band structure plot

Create a supercell from a material

Calculate magnetic saturation and related properties

Predict the Curie temperature of a material

Calculate the estimated raw material cost per kg

Get basic structural information from a CIF file

data

Ba2Cu3FO5Sr (Pmmm) - relaxed