Entry: 1fbb91ab-ac88-4b7f-9c96-bdf5120c34d4
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:
H.ion, H.ion.nc, H.ion.xml, RUN.out, h_chain_fc.fdf, h_chain_vibra.BONDS, h_chain_vibra.BONDS_FINAL, h_chain_vibra.DM, h_chain_vibra.EIG, h_chain_vibra.FA, h_chain_vibra.HSX, h_chain_vibra.KP, h_chain_vibra.ORB_INDX, h_chain_vibra.STRUCT_OUT, h_chain_vibra.XV, h_chain_vibra.bands, h_chain_vibra.fdf, h_chain_vibra.times, out.fdf, vibra.out
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-42-gb6955e60a
Formula (formula):
H6
Stoichiometry (anonymized_formula):
A
Space group (space_group):
Pmm2
Lattice type (lattice_type):
orthorhombic
Elements (elements):
H
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-5.898053333930232
Number of sites (number_of_sites):
6
Number of elements (number_of_elements):
1
Dimensionality (dimensionality):
1
Spin polarized (is_spin_polarized):
False
Lattice:
  • Matrix
    1. [24.0, 0.0, 0.0]
    2. [0.0, 20.0, 0.0]
    3. [0.0, 0.0, 20.0]
  • Pbc
    1. True
    2. True
    3. True
Structure:
  • Charge : 0.0
  • Lattice
    • Matrix
      1. [24.0, 0.0, 0.0]
      2. [0.0, 20.0, 0.0]
      3. [0.0, 0.0, 20.0]
    • Pbc
      1. True
      2. True
      3. True
    • A : 24.0
    • B : 20.0
    • C : 20.0
    • Alpha : 90.0
    • Beta : 90.0
    • Gamma : 90.0
    • Volume : 9600.0
  • Properties
  • Sites
    1. 0
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. -0.333333333
        2. 0.1
        3. 0.1
      • Properties
      • Label : H
      • Xyz
        1. -7.999999992
        2. 2.0
        3. 2.0
    2. 1
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. -0.166666667
        2. 0.1
        3. 0.1
      • Properties
      • Label : H
      • Xyz
        1. -4.000000008
        2. 2.0
        3. 2.0
    3. 2
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.0
        2. 0.1
        3. 0.1
      • Properties
      • Label : H
      • Xyz
        1. 0.0
        2. 2.0
        3. 2.0
    4. 3
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.166666667
        2. 0.1
        3. 0.100529177
      • Properties
      • Label : H
      • Xyz
        1. 4.000000008
        2. 2.0
        3. 2.01058354
    5. 4
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.333333333
        2. 0.1
        3. 0.1
      • Properties
      • Label : H
      • Xyz
        1. 7.999999992
        2. 2.0
        3. 2.0
    6. 5
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.5
        2. 0.1
        3. 0.1
      • Properties
      • Label : H
      • Xyz
        1. 12.0
        2. 2.0
        3. 2.0
Reciprocal lattice:
  • Matrix
    1. [0.2617993877991494, 0.0, 0.0]
    2. [0.0, 0.3141592653589793, 0.0]
    3. [0.0, 0.0, 0.3141592653589793]
  • Pbc
    1. True
    2. True
    3. True
Final energies:
  • Band : -35.847693
  • Kinetic : 73.077777
  • Hartree : 52.597143
  • Dftu : 0.0
  • Spin orbit : 0.0
  • Exte : 0.0
  • Exchange : -33.007664
  • Correlation : -6.658221
  • Bulkv : 0.0
  • Xc : -39.665885
  • Ion
    • Electron : -162.422835
    • Ion : 4.051489
    • Kinetic : 0.0
  • D3 dispersion : 0.0
  • Total : -72.362311
  • Fermi : -5.898053
  • Basis
    • Enthalpy : -71.735032