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  1. workflows
  2. relaxation
  3. matproj
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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