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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105350

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-1105350
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 6
  • Element list: ['H', 'C', 'S', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-S
  • Density: 1.252109536004238
  • Atomic Density: 0.05895915577176264
  • Unit Cell Volume: 305.29609463337596
  • Molar Volume: 10.214089196447057
  • Full Formula: H6 C2 S2 N2 O2 F4
  • Reduced Formula: H3CSNOF2
  • Formula Anonymous: ABCDE2F3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -96.22157728
  • Final energy per atom: -5.345643182222222
  • 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.