Jun 29

template-Ba(NiO2)4 1 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: BaNi₄O₈
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 13

Structure

Formula: BaNi₄O₈
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 13

Lattice a, b, c

6.929 Å, 6.929 Å, 6.929 Å

Angles α, β, γ

92.82°, 92.83°, 154.37°

Volume

140.32 Å³

Density

5.92 g/cm³

Attribution

Connections

4

Inputs

template-Ba(NiO2)4 1.cif

Derived assets

Ba(NiO2)4 phase diagram 1.html

Included in datasets

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Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -63.5538 eV; energy change = -0.3235 eV; symmetry: I4/m → I4/m

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Size: 1.12 KB
Type: .cif file
Downloads: 0

47

Created by route

Relax a crystal structure

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Connections

4

Inputs

template-Ba(NiO2)4 1.cif

Derived assets

Ba(NiO2)4 phase diagram 1.html

Included in datasets

Actions

Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess

DataData

DataData

Overview

template-Ba(NiO2)4 1 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data