Entry: 9f99b8e2-4182-4344-bae1-bb63cb824b5d
Entry type:
Siesta
Authors:
A.A. Alves Jr
Contact:
aalvesju@gmail.com
Description:
Some entries taken from sisl-files dataset, usually used to test sisl framework.
Keywords:
Siesta, sisl, example
Dataset:
Siesta - sisl test dataset
Upload date:
2026-04-04T12:03:04 UTC
Files:
O.ion, O.ion.nc, O.ion.xml, RUN.out, Rho.grid.nc, Sr.ion, Sr.ion.nc, Sr.ion.xml, SrTiO3.BONDS, SrTiO3.BONDS_FINAL, SrTiO3.DM, SrTiO3.DOS, SrTiO3.EIG, SrTiO3.FA, SrTiO3.HSX, SrTiO3.KP, SrTiO3.ORB_INDX, SrTiO3.PDOS, SrTiO3.PDOS.KP, SrTiO3.PDOS.xml, SrTiO3.STRUCT_OUT, SrTiO3.XV, SrTiO3.bands, SrTiO3.fdf, SrTiO3.times, Ti.ion, Ti.ion.nc, Ti.ion.xml
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-42-gb6955e60a
Formula (formula):
O3SrTi
Stoichiometry (anonymized_formula):
ABC3
Space group (space_group):
Pm-3m
Lattice type (lattice_type):
cubic
Elements (elements):
Sr, Ti, O
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-3.6634400650706094
Number of sites (number_of_sites):
5
Number of elements (number_of_elements):
3
Dimensionality (dimensionality):
3
Spin polarized (is_spin_polarized):
True
Lattice:
  • Matrix
    1. [3.874, 0.0, 0.0]
    2. [0.0, 3.874, 0.0]
    3. [0.0, 0.0, 3.874]
  • Pbc
    1. True
    2. True
    3. True
Structure:
  • Charge : 0.0
  • Lattice
    • Matrix
      1. [3.874, 0.0, 0.0]
      2. [0.0, 3.874, 0.0]
      3. [0.0, 0.0, 3.874]
    • Pbc
      1. True
      2. True
      3. True
    • A : 3.874
    • B : 3.874
    • C : 3.874
    • Alpha : 90.0
    • Beta : 90.0
    • Gamma : 90.0
    • Volume : 58.140511624000005
  • Properties
  • Sites
    1. 0
      • Species
        1. 0
          • Element : Sr
          • Occu : 1
      • Abc
        1. 0.0
        2. 0.0
        3. 0.0
      • Properties
      • Label : Sr
      • Xyz
        1. 0.0
        2. 0.0
        3. 0.0
    2. 1
      • Species
        1. 0
          • Element : Ti
          • Occu : 1
      • Abc
        1. 0.5
        2. 0.5
        3. 0.5
      • Properties
      • Label : Ti
      • Xyz
        1. 1.937
        2. 1.937
        3. 1.937
    3. 2
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.5
        2. 0.5
        3. 0.0
      • Properties
      • Label : O
      • Xyz
        1. 1.937
        2. 1.937
        3. 0.0
    4. 3
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.5
        2. 0.0
        3. 0.5
      • Properties
      • Label : O
      • Xyz
        1. 1.937
        2. 0.0
        3. 1.937
    5. 4
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.0
        2. 0.5
        3. 0.5
      • Properties
      • Label : O
      • Xyz
        1. 0.0
        2. 1.937
        3. 1.937
Reciprocal lattice:
  • Matrix
    1. [1.621885727201752, 0.0, 0.0]
    2. [0.0, 1.621885727201752, 0.0]
    3. [0.0, 0.0, 1.621885727201752]
  • Pbc
    1. True
    2. True
    3. True
Final energies:
  • Band : -790.36569
  • Kinetic : 1804.509361
  • Hartree : 808.597118
  • Dftu : 0.0
  • Spin orbit : 0.0
  • Exte : 0.0
  • Exchange : -720.366935
  • Correlation : -80.140363
  • Bulkv : 0.0
  • Xc : -800.507298
  • Ion
    • Electron : -3394.255268
    • Ion : -2310.243122
    • Kinetic : 0.0
  • D3 dispersion : 0.0
  • Total : -3891.899209
  • Fermi : -3.66344
  • Basis
    • Enthalpy : -3889.077717