Simmate

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Due to limited resources, our website only includes a small number of features compared to the many available in the command-line and python. We highly recommend installing Simmate for local use, rather than just relying on the website.

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics', 'Calculation'] Extra columns: ['structures', 'band_gap', 'is_gap_direct', 'energy_fermi', 'conduction_band_minimum', 'valence_band_maximum', 'volume_change', 'structure_final']

Base Information:

Database Entry ID: 1
Created at: Sept. 27, 2023, 7:13 p.m.
Last updated at: Sept. 27, 2023, 7:13 p.m.
Input Source: None

Relaxation Results

Calculation Information:

Workflow Name: relaxation.vasp.matproj
Workflow Version: 0.10.0
Corrections Used: None
Run ID: 0f22f21d-02f8-4757-933e-55c41e8bc31d
Computer System: simmate-698668dd9d-767ts
File Location:

Structure:

Number of sites: 24
Number of elements: 5
Element list: ['Ga3+', 'P5+', 'H+', 'N2-', 'O2-']
Chemical System: Ga-H-N-O-P
Density: 2.7335667347260406
Atomic Density: 0.0994016380035001
Unit Cell Volume: 241.4447134075891
Molar Volume: 6.058391874576503
Full Formula: Ga2 P2 H8 N2 O10
Reduced Formula: GaPH4NO5
Formula Anonymous: ABCD4E5
Spacegroup Number: 11
Spacegroup Symbol: P12_1/m1
Crystal System: monoclinic
Pointgroup: 2/m

>Relaxation is not complete. No thermo/force data to display.

Electronic:

Band gap: None
Is gap direct: None
Fermi energy: None
Conduction band minimum: None
Valence band maximum: None

WARNING: even though some relaxations provide this information, these values are very rough estimates. For accurate values, only use values from band structure or density of states calculations.

Relaxation detail:

Volume change: None