Entry: 0a44efb7-ebf5-4dc9-b19b-0353b1d35cf2
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:
C.ion, C.ion.nc, C.ion.xml, Mg.ion, Mg.ion.nc, Mg.ion.xml, O.ion, O.ion.nc, O.ion.xml, RUN.out, md_nose.BONDS, md_nose.BONDS_FINAL, md_nose.DM, md_nose.EIG, md_nose.FA, md_nose.HSX, md_nose.KP, md_nose.MD.nc, md_nose.ORB_INDX, md_nose.STRUCT_NEXT_ITER, md_nose.STRUCT_OUT, md_nose.XV, md_nose.fdf
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-42-gb6955e60a
Formula (formula):
C2Mg2O6
Stoichiometry (anonymized_formula):
ABC3
Space group (space_group):
P1
Lattice type (lattice_type):
triclinic
Elements (elements):
Mg, C, O
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-3.4209257826645527
Number of sites (number_of_sites):
10
Number of elements (number_of_elements):
3
Dimensionality (dimensionality):
3
Spin polarized (is_spin_polarized):
False
Lattice:
  • Matrix
    1. [5.67783, 0.0, 0.0]
    2. [3.786009162, 4.231298635, 0.0]
    3. [3.786009162, 1.692731155, 3.877956855]
  • Pbc
    1. True
    2. True
    3. True
Structure:
  • Charge : 0.0
  • Lattice
    • Matrix
      1. [5.67783, 0.0, 0.0]
      2. [3.786009162, 4.231298635, 0.0]
      3. [3.786009162, 1.692731155, 3.877956855]
    • Pbc
      1. True
      2. True
      3. True
    • A : 5.67783
    • B : 5.677830000387543
    • C : 5.67782999984123
    • Alpha : 48.17899999884795
    • Beta : 48.17899999545121
    • Gamma : 48.17900000038396
    • Volume : 93.16634026581691
  • Properties
  • Sites
    1. 0
      • Species
        1. 0
          • Element : Mg
          • Occu : 1
      • Abc
        1. 0.007900418
        2. -0.008576243
        3. 0.001463856
      • Properties
      • Label : Mg
      • Xyz
        1. 0.017929667987250302
        2. -0.033810730641694625
        3. 0.0056767704099328796
    2. 1
      • Species
        1. 0
          • Element : Mg
          • Occu : 1
      • Abc
        1. 0.4982382939999998
        2. 0.501683165
        3. 0.499433651
      • Properties
      • Label : Mg
      • Xyz
        1. 6.619149770430287
        2. 2.9681781921700763
        3. 1.9367821505131275
    3. 2
      • Species
        1. 0
          • Element : C
          • Occu : 1
      • Abc
        1. 0.2544692759999999
        2. 0.248467994
        3. 0.246751191
      • Properties
      • Label : C
      • Xyz
        1. 3.319737660959252
        2. 1.4690257123924437
        3. 0.9568904726178643
    4. 3
      • Species
        1. 0
          • Element : C
          • Occu : 1
      • Abc
        1. -0.25559602599999987
        2. -0.24892081
        3. -0.24367479599999997
      • Properties
      • Label : C
      • Xyz
        1. -3.3162022617805214
        2. -1.4657342024535636
        3. -0.9449603455389264
    5. 4
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.533570473
        2. -0.02924113099999999
        3. 0.242722269
      • Properties
      • Label : O
      • Xyz
        1. 3.8377639830957766
        2. 0.2871355890624345
        3. 0.9412664869297039
    6. 5
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.237391731
        2. 0.535556963
        3. -0.02238201
      • Properties
      • Label : O
      • Xyz
        1. 3.2907549657906494
        2. 2.2282147208681238
        3. -0.08679646910817855
    7. 6
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. -0.038067449999999996
        2. 0.25519488
        3. 0.5357888559999999
      • Properties
      • Label : O
      • Xyz
        1. 2.778531161855489
        2. 1.9867522364559973
        3. 2.0777660669578073
    8. 7
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. -0.533601642
        2. 0.034051646999999984
        3. -0.257129636
      • Properties
      • Label : O
      • Xyz
        1. -3.8742747211913957
        2. -0.2911686582604078
        3. -0.9971376345498547
    9. 8
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. -0.24273940699999993
        2. -0.5369537290000002
        3. 0.029981373
      • Properties
      • Label : O
      • Xyz
        1. -3.297635071943536
        2. -2.221261176429085
        3. 0.1162664709476619
    10. 9
      • Species
        1. 0
          • Element : O
          • Occu : 1
      • Abc
        1. 0.03482366800000007
        2. -0.247642163
        3. -0.532651558
      • Properties
      • Label : O
      • Xyz
        1. -2.756476309876631
        2. -1.9494838332562368
        3. -2.06559976067253
Reciprocal lattice:
  • Matrix
    1. [1.1066173709286093, -0.9901602005843929, -0.6481734014015524]
    2. [0.0, 1.484930714936311, -0.6481734011424728]
    3. [0.0, 0.0, 1.6202308437440278]
  • Pbc
    1. True
    2. True
    3. True
Final energies:
  • Band : -1526.879046
  • Kinetic : 3955.286834
  • Hartree : 1836.06729
  • Dftu : 0.0
  • Spin orbit : 0.0
  • Exte : 0.0
  • Exchange : -1100.78535
  • Correlation : -117.916387
  • Bulkv : 0.0
  • Xc : -1218.701737
  • Ion
    • Electron : -7699.459723
    • Ion : -3089.677144
    • Kinetic : 1.711706
  • D3 dispersion : 0.0
  • Total : -6214.772774
  • Fermi : -3.420926
  • Basis
    • Enthalpy : -6214.897083