Entry: d0d91011-0d0b-47fd-a880-98502dc19d56
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, O.ion, O.ion.nc, O.ion.xml, h2o_dipole.BONDS, h2o_dipole.BONDS_FINAL, h2o_dipole.DM, h2o_dipole.EIG, h2o_dipole.FA, h2o_dipole.HSX, h2o_dipole.KP, h2o_dipole.ORB_INDX, h2o_dipole.STRUCT_OUT, h2o_dipole.XV, h2o_dipole.fdf, h2o_dipole.times, RUN.out
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-22-g14d40d4d4
Formula (formula):
H4O2
Stoichiometry (anonymized_formula):
AB2
Space group (space_group):
Pmmm
Lattice type (lattice_type):
orthorhombic
Elements (elements):
O, H
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-5.542553059888948
Number of sites (number_of_sites):
6
Number of elements (number_of_elements):
2
Dimensionality (dimensionality):
1
Spin polarized (is_spin_polarized):
False
Lattice:
  • Matrix
    1. [3.0, 0.0, 0.0]
    2. [0.0, 30.0, 0.0]
    3. [0.0, 0.0, 5.0]
  • Pbc
    1. True
    2. True
    3. True
Structure:
  • Charge : 0.0
  • Lattice
    • Matrix
      1. [3.0, 0.0, 0.0]
      2. [0.0, 30.0, 0.0]
      3. [0.0, 0.0, 5.0]
    • Pbc
      1. True
      2. True
      3. True
    • A : 3.0
    • B : 30.0
    • C : 5.0
    • Alpha : 90.0
    • Beta : 90.0
    • Gamma : 90.0
    • Volume : 450.0
  • Properties
  • Sites
    1. 0
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.0
        2. 0.0
        3. 0.0
      • Properties
      • Label : O
      • Xyz
        1. 0.0
        2. 0.0
        3. 0.0
    2. 1
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.252333333
        2. 0.019533333
        3. 0.0
      • Properties
      • Label : H
      • Xyz
        1. 0.756999999
        2. 0.58599999
        3. 0.0
    3. 2
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. -0.252333333
        2. 0.019533333
        3. 0.0
      • Properties
      • Label : H
      • Xyz
        1. -0.756999999
        2. 0.58599999
        3. 0.0
    4. 3
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.0
        2. 0.166666667
        3. 0.0
      • Properties
      • Label : O
      • Xyz
        1. 0.0
        2. 5.00000001
        3. 0.0
    5. 4
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.252333333
        2. 0.14713333299999998
        3. 0.0
      • Properties
      • Label : H
      • Xyz
        1. 0.756999999
        2. 4.413999989999999
        3. 0.0
    6. 5
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. -0.252333333
        2. 0.14713333299999998
        3. 0.0
      • Properties
      • Label : H
      • Xyz
        1. -0.756999999
        2. 4.413999989999999
        3. 0.0
Reciprocal lattice:
  • Matrix
    1. [2.0943951023931953, 0.0, 0.0]
    2. [0.0, 0.20943951023931953, 0.0]
    3. [0.0, 0.0, 1.2566370614359172]
  • Pbc
    1. True
    2. True
    3. True
Final energies:
  • Band : -246.796377
  • Kinetic : 655.133204
  • Hartree : 2595.198659
  • Dftu : 0.0
  • Spin orbit : 0.0
  • Exte : 0.0
  • Exchange : -230.128838
  • Correlation : -27.512722
  • Bulkv : 0.0
  • Xc : -257.64156
  • Ion
    • Electron : -5794.834688
    • Ion : 1851.186503
    • Kinetic : 0.0
  • D3 dispersion : 0.0
  • Total : -950.957882
  • Fermi : -5.542553
  • Basis
    • Enthalpy : -949.702176