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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204845

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-1204845
  • 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: 38
  • Number of elements: 6
  • Element list: ['H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-S
  • Density: 1.4216427110571406
  • Atomic Density: 0.07440571731018618
  • Unit Cell Volume: 510.7134421080002
  • Molar Volume: 8.093653253680232
  • Full Formula: H14 C4 S2 N8 Cl2 O8
  • Reduced Formula: H7C2SN4ClO4
  • Formula Anonymous: ABC2D4E4F7
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -220.47957879
  • Final energy per atom: -5.802094178684211
  • 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.