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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202796

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-1202796
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-O-S
  • Density: 1.6046507119203142
  • Atomic Density: 0.09657257868003893
  • Unit Cell Volume: 497.03550071943306
  • Molar Volume: 6.235870308436475
  • Full Formula: H22 C2 S2 O16 F6
  • Reduced Formula: H11CSO8F3
  • Formula Anonymous: ABC3D8E11
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -261.16709932
  • Final energy per atom: -5.440981235833333
  • 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.