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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205249

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-1205249
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S
  • Density: 1.3413532822199197
  • Atomic Density: 0.08926558175132795
  • Unit Cell Volume: 1165.0627034473212
  • Molar Volume: 6.746318840755678
  • Full Formula: H52 C16 S8 N4 O24
  • Reduced Formula: H13C4S2NO6
  • Formula Anonymous: AB2C4D6E13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -584.8607223
  • Final energy per atom: -5.623660791346154
  • 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.