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  1. Third-Parties
  2. MatprojStructure
  3. mp-1200704

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-1200704
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 208
  • Number of elements: 6
  • Element list: ['H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-S
  • Density: 1.1827411136907773
  • Atomic Density: 0.08585402454456417
  • Unit Cell Volume: 2422.7169442945988
  • Molar Volume: 7.0143954135476685
  • Full Formula: H112 C40 S8 N24 Cl8 O16
  • Reduced Formula: H14C5SN3ClO2
  • Formula Anonymous: ABC2D3E5F14
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1167.15983247
  • Final energy per atom: -5.611345348413462
  • 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.