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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197067

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1197067
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S
  • Density: 1.0085668998155364
  • Atomic Density: 0.07824614534618338
  • Unit Cell Volume: 1226.897498595854
  • Molar Volume: 7.696405661079307
  • Full Formula: H56 C16 S8 N8 O8
  • Reduced Formula: H7C2SNO
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -503.8514270300001
  • Final energy per atom: -5.248452364895834
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.