CIF_DFT

Version: 0.32.0 (2019-05-14)

  1. CIF_DFT
    1. DFT_XC_FUNCTIONAL
    2. _dft_XC_functional_id
    3. _dft_XC_exchange_functional_name
    4. _dft_XC_exchange_functional_weight
    5. _dft_XC_correlation_functional_name
    6. _dft_XC_correlation_functional_weight
    7. _dft_XC_functional_type
    8. _dft_XC_functional_type_other_name
    9. _dft_XC_functional_citation_id
    10. DFT_BASISSET
    11. _dft_basisset_type
    12. _dft_basisset_energy_conv
    13. _dft_basisset_citation_id
    14. _dft_basisset_database_name
    15. _dft_basisset_database_abbrev
    16. _dft_basisset_database_code
    17. _dft_basisset_database_URI
    18. _dft_basisset_URI
    19. _dft_basisset_database_citation_id
    20. DFT_ATOM_BASISSET
    21. _dft_atom_basisset
    22. _dft_atom_basisset_type
    23. _dft_atom_basisset_energy_conv
    24. _dft_atom_basisset_citation_id
    25. DFT_BZ_INTEGRATION
    26. _dft_BZ_integration_method
    27. _dft_BZ_integration_method_other
    28. _dft_BZ_integration_citation_id
    29. _dft_BZ_integration_grid_type
    30. _dft_BZ_integration_grid_X
    31. _dft_BZ_integration_grid_Y
    32. _dft_BZ_integration_grid_Z
    33. _dft_BZ_integration_grid_IBZ_points
    34. _dft_BZ_integration_grid_dens_X
    35. _dft_BZ_integration_grid_dens_Y
    36. _dft_BZ_integration_grid_dens_Z
    37. _dft_BZ_integration_grid_shift_X
    38. _dft_BZ_integration_grid_shift_Y
    39. _dft_BZ_integration_grid_shift_Z
    40. _dft_BZ_integration_Froyen_map
    41. _dft_BZ_integration_smearing_method
    42. _dft_BZ_integration_smearing_method_other
    43. _dft_BZ_integration_smearing_width
    44. _dft_BZ_integration_MP_order
    45. _dft_BZ_integration_energy_conv
    46. DFT_CELL_SETTINGS
    47. _dft_cell_pressure
    48. _dft_cell_periodic_BC_X
    49. _dft_cell_periodic_BC_Y
    50. _dft_cell_periodic_BC_Z
    51. _dft_cell_valence_electrons
    52. _dft_core_electrons
    53. DFT_BZ_INTEGRATION_GRID_IBZ_POINT
    54. _dft_BZ_integration_grid_IBZ_point_id
    55. _dft_BZ_integration_grid_IBZ_point_X
    56. _dft_BZ_integration_grid_IBZ_point_Y
    57. _dft_BZ_integration_grid_IBZ_point_Z
    58. _dft_BZ_integration_grid_IBZ_point_weight
    59. DFT_PSEUDOPOTENTIAL
    60. _dft_pseudopotential_atom_type
    61. _dft_pseudopotential_type
    62. _dft_pseudopotential_type_other_name
    63. _dft_pseudopotential_citation_id
    64. DFT_KINETIC_ENERGY_CUTOFF
    65. _dft_kinetic_energy_cutoff_wavefunctions
    66. _dft_kinetic_energy_cutoff_charge_density
    67. _dft_kinetic_energy_cutoff_EEX
    68. DFT_ENERGY
    69. _dft_cell_energy
    70. _dft_kinetic_energy
    71. _dft_Coulomb_energy
    72. _dft_correlation_energy
    73. _dft_1e_energy
    74. _dft_2e_energy
    75. _dft_nuclear_repulsion_energy
    76. _dft_ewald_energy
    77. _dft_fermi_energy
    78. _dft_hartree_energy
    79. DFT_CELL_MAGN
    80. _dft_cell_magn_moment
    81. _dft_cell_magn_spin_moment
    82. _dft_cell_magn_orbital_moment
    83. DFT_CELL_CONV
    84. _dft_cell_energy_conv
    85. _dft_cell_density_conv
    86. _dft_cell_potential_conv
    87. DFT_ATOM_TYPE
    88. _dft_atom_type_valence_electrons
    89. _dft_atom_type_valence_configuration
    90. _dft_atom_type_nuclear_charge
    91. _dft_atom_type_magn_moment
    92. _dft_atom_type_magn_spin_moment
    93. _dft_atom_type_magn_orbital_moment
    94. _dft_atom_type_occupation
    95. _dft_atom_type_radius
    96. _dft_atom_type_coulomb_U
    97. _dft_atom_type_coulomb_J
    98. _dft_atom_relax_force_conv
    99. _dft_atom_relax_energy_conv
    100. _dft_atom_type_double_count
    101. _dft_atom_type_DMFT_solver
    102. DFT_ALLOY
    103. _dft_alloy_method
    104. _dft_alloy_method_other_name
    105. _dft_alloy_supercell
    106. DFT_CALC_PROPERTY
    107. _dft_lattice_energy
    108. _dft_bulk_modulus
    109. _dft_stiffness_tensor_11
    110. _dft_stiffness_tensor_12
    111. _dft_stiffness_tensor_13
    112. _dft_stiffness_tensor_14
    113. _dft_stiffness_tensor_15
    114. _dft_stiffness_tensor_16
    115. _dft_stiffness_tensor_22
    116. _dft_stiffness_tensor_23
    117. _dft_stiffness_tensor_24
    118. _dft_stiffness_tensor_25
    119. _dft_stiffness_tensor_26
    120. _dft_stiffness_tensor_33
    121. _dft_stiffness_tensor_34
    122. _dft_stiffness_tensor_35
    123. _dft_stiffness_tensor_36
    124. _dft_stiffness_tensor_44
    125. _dft_stiffness_tensor_45
    126. _dft_stiffness_tensor_46
    127. _dft_stiffness_tensor_55
    128. _dft_stiffness_tensor_56
    129. _dft_stiffness_tensor_66
    130. _dft_band_gap
    131. _dft_dielectric_constant

DFT_XC_FUNCTIONAL

_dft_XC_functional_id

XC functional ID in the XC functional loop (for mixed functionals). S.G.

_dft_XC_exchange_functional_name

A very comprehensive XC functional list can be found at the NOMAD site:

https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional

Our dictionary should be harmonised with this list.

The corresponding NOMAD metadata entry is 'XC_functional' and 'XC_functional_name'.

S.G. 2016-10-28

_dft_XC_exchange_functional_weight

A proportion (weight) of the particular XC exchange functional for mixed functionals. S.G.

_dft_XC_correlation_functional_name

. . .

_dft_XC_correlation_functional_weight

A proportion (weight) of the particular XC correlation functional for mixed functionals. S.G.

_dft_XC_functional_type

Approximation for exchange-correlation functionals.

Values:

ValueDescription
LDAlocal-density approximation
GGAgeneralized gradient approximation
meta-GGAGGA with the second derivative of electron density
Hybriddescribe the corresponding functional here
ACFD-RPAdescribe the corresponding functional here
orbital functionalsdescribe the corresponding functional here
exact exchangedescribe the corresponding functional here
vdW-DFas proposed by Dion et al. (2004)
LDA/GGA+U/DMFTdescribe the corresponding functional here
orbital polarizationdescribe the corresponding functional here
otherfunctional not one of the mentioned above

_dft_XC_functional_type_other_name

Custom name of the functional if _dft_XC_functional_type data item value is given as 'other'.

_dft_XC_functional_citation_id

A reference to the citation describing the XC functional in the _citation_... category loop

DFT_BASISSET

Data items to describe the basis set used in the computation.

_dft_basisset_type

Type of the basis set used in the computation.

Should be the same data item as in http://www.xml-cml.org/dictionary/compchem/#basisSet. This corresponds to the "basisSetType" in the EMSL schema. Valid values are from the http://www.xml-cml.org/dictionary/compchem/ are:

       orbital
       dftorb
       dftxfit
       dftcfit
       periodic
       ecporb
       spinorb
       polarization
       diffuse
       tight
       rydberg

Q: how plane wave basis set is encoded? (S.G.)

Values:

ValueDescription
plane-waveDFT; covered by the items below? S.G.
orbitalfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
dftorbfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
dftxfitfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
dftcfitfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
periodicfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
ecporbfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
spinorbfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
polarizationfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
diffusefrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
tightfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
rydbergfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
daubechiesfrom [http://www.etsf.eu/system/files/SpecFFETSF_v3.3.pdf](http://www.etsf.eu/system/files/SpecFFETSF_v3.3.pdf)

_dft_basisset_energy_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy measured in eV (electron-volts).

Units: electron_volts

_dft_basisset_citation_id

A reference to the citation describing the basis set in the _citation_... category loop

_dft_basisset_database_name

A name of a database where the basis set comes from, e.g. "EMSL Basis Set Exchange"

_dft_basisset_database_abbrev

A name of a database where the basis set comes from, e.g. "BSE"

_dft_basisset_database_code

A unique stable code (identifier, key) assigned to the basis set by a database.

_dft_basisset_database_URI

A stable URI of the Basis set database landing page.

_dft_basisset_URI

A stable URI at which specific basis set can be retrieved.

_dft_basisset_database_citation_id

A reference to the citation describing the basis set database in the _citation_... category loop.

DFT_ATOM_BASISSET

_dft_atom_basisset

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_atom_basisset_type

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_atom_basisset_energy_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

In eV.

Units: electron_volts

_dft_atom_basisset_citation_id

A reference to the citation describing the atom basis set in the _citation_... category loop

DFT_BZ_INTEGRATION

Data items to describe the integration of Brillouin zone (BZ).

_dft_BZ_integration_method

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Values:

ValueDescription
simple samplingdescribe the corresponding method here
linear tetrahedrondescribe the corresponding method here
weighted tetrahedrondescribe the corresponding method here
Monkhorst-PackAs described in: Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B, American Physical Society, 1976, 13, 5188-5192
otherDescription is provided in _dft_BZ_integration_method_other

_dft_BZ_integration_method_other

Description of used BZ integration method if different from enumeration values of _dft_BZ_integration_method.

_dft_BZ_integration_citation_id

A reference to the citation describing the BZ integration method in the _citation_... category loop

_dft_BZ_integration_grid_type

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_X

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_Y

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_Z

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_IBZ_points

Number of points in irreducible BZ. (Please expand the explanation, especially for non-specialists).

_dft_BZ_integration_grid_dens_X

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_dens_Y

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_dens_Z

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_grid_shift_X

Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.

_dft_BZ_integration_grid_shift_Y

Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.

_dft_BZ_integration_grid_shift_Z

Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.

_dft_BZ_integration_Froyen_map

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_smearing_method

Values:

ValueDescription
GaussianApproximation with Gaussian distribution.
Fermi-DiracApproximation with Fermi-Dirac function.
Methfessel-PaxtonAs described in: Methfessel, M. & Paxton, A. T. High-precision sampling for Brillouin-zone integration in metals Phys. Rev. B, American Physical Society, 1989, 40, 3616-3621
Marzari-VanderbiltAs described in: Marzari, N.; Vanderbilt, D.; De Vita, A. & Payne, M. C. Thermal Contraction and Disordering of the Al(110) Surface Phys. Rev. Lett., American Physical Society, 1999, 82, 3296-3299
otherDescription is provided in _dft_BZ_integration_smearing_method_other.

_dft_BZ_integration_smearing_method_other

Description of used BZ integration smearing method if different from enumeration values of _dft_BZ_integration_smearing_method.

_dft_BZ_integration_smearing_width

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_MP_order

Order of Methfessel-Paxton approximation, see PRB 40, 3616 (1989) and http://www.hector.ac.uk/cse/distributedcse/reports/conquest/conquest/node6.html for reference.

_dft_BZ_integration_energy_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

DFT_CELL_SETTINGS

_dft_cell_pressure

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Units: kilopascals

_dft_cell_periodic_BC_X

Specifies whether periodic boundary conditions were used along each of the unit cell axes.

Values:

ValueDescription
trueBoundary condition is periodic in the given direction.
tSame as "true"
falseBoundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction).
fSame as "false"

_dft_cell_periodic_BC_Y

Specifies whether periodic boundary conditions were used along each of the unit cell axes.

Values:

ValueDescription
trueBoundary condition is periodic in the given direction.
tSame as "true"
falseBoundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction).
fSame as "false"

_dft_cell_periodic_BC_Z

Specifies whether periodic boundary conditions were used along each of the unit cell axes.

Values:

ValueDescription
trueBoundary condition is periodic in the given direction.
tSame as "true"
falseBoundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction).
fSame as "false"

_dft_cell_valence_electrons

Total number of electrons in calculation.

_dft_core_electrons

Total number of core electrons in calculation

DFT_BZ_INTEGRATION_GRID_IBZ_POINT

_dft_BZ_integration_grid_IBZ_point_id

A unique identifier (primary key) of an irreducible BZ point in a loop.

_dft_BZ_integration_grid_IBZ_point_X

Coordinates of irreducible BZ points in relative coordinates of the reciprocal lattice vectors.

_dft_BZ_integration_grid_IBZ_point_Y

Coordinates of irreducible BZ points in relative coordinates of the reciprocal lattice vectors.

_dft_BZ_integration_grid_IBZ_point_Z

Coordinates of irreducible BZ points in relative coordinates of the reciprocal lattice vectors.

_dft_BZ_integration_grid_IBZ_point_weight

Normalized weights of irreducible BZ points.

DFT_PSEUDOPOTENTIAL

Data items to describe used pseudopotentials.

_dft_pseudopotential_atom_type

A reference to the atom type, for which the pseudopotential is used.

_dft_pseudopotential_type

PLEASE ADD HUMAN-READABLE DESCRIPTION HERE L.V. Added by L.V.

Values:

ValueDescription
NCPPnorm-conserving pseudopotential
USPPultrasoft pseudopotential
PAWprojector augmented waves pseudopotential
otherdescription should be given in the CIF data item _dft_pseudopotential_type_other_name

_dft_pseudopotential_type_other_name

Custom name of the pseudopotential if _dft_pseudopotential_type data item value is given as 'other'.

_dft_pseudopotential_citation_id

A reference to the citation describing the pseudopotential in the _citation_... category loop.

DFT_KINETIC_ENERGY_CUTOFF

Data items to describe limits (cutoffs) for kinetic energy that were used in the calculations.

_dft_kinetic_energy_cutoff_wavefunctions

Limit of the maximum kinetic energy for wavefunctions, used to reduce the basis set to a finite size.

Units: electron_volts

_dft_kinetic_energy_cutoff_charge_density

Limit of the maximum kinetic energy for charge density.

Units: electron_volts

_dft_kinetic_energy_cutoff_EEX

Limit of the maximum kinetic energy for exact exchange (EEX) operator, used in EEX-type calculations.

Units: electron_volts

DFT_ENERGY

_dft_cell_energy

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE. Energy given in eV.

S.G.: Is this supposed to be the same as 'total energy'? Will it be compatible with the http://www.xml-cml.org/dictionary/compchem/ "total energy" (ID: totalEnergy) term? If so, maybe we rename this data item to _dft_total_energy?

Units: electron_volts

_dft_kinetic_energy

The kinetic energy part of the Hamiltonian; if periodic boundary conditions are used, should be given for one unit cell as specified by _cell_length_* and _cell_angle_* parameters.

Q: should the nuclei kin. energy be included? Is it ever appreciable? What about vibrational lattice modes (phonons)? (S.G.)

Units: electron_volts

_dft_Coulomb_energy

Should be the same as the CML (ID: coulombEnergy) term, http://www.xml-cml.org/dictionary/compchem/#coulombEnergy.

Units: electron_volts

_dft_correlation_energy

http://www.xml-cml.org/dictionary/compchem/#correlationEnergy (ID: correlationEnergy)

Units: electron_volts

_dft_1e_energy

http://www.xml-cml.org/dictionary/compchem/#e1Energy (ID: e1Energy)

Units: electron_volts

_dft_2e_energy

http://www.xml-cml.org/dictionary/compchem/#e2Energy (ID: e2Energy)

Units: electron_volts

_dft_nuclear_repulsion_energy

http://www.xml-cml.org/dictionary/compchem/#nuclearRepulsionEnergy (ID: nuclearRepulsionEnergy)

Q: is it not included into Coulomb energy? S.G.

Units: electron_volts

_dft_ewald_energy

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE.

Units: electron_volts

_dft_fermi_energy

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE.

Units: electron_volts

_dft_hartree_energy

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE.

Units: electron_volts

DFT_CELL_MAGN

_dft_cell_magn_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Units: bohr_magnetons

_dft_cell_magn_spin_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_cell_magn_orbital_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

DFT_CELL_CONV

_dft_cell_energy_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE. Energy given in eV.

Units: electron_volts

_dft_cell_density_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_cell_potential_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

DFT_ATOM_TYPE

Data items to describe per-atom-type properties of DFT calculations.

_dft_atom_type_valence_electrons

Number of electrons contributed from an atomic type. (Should this be in the _atom_site_... or _atom_type_ linked loop? S.G.)

_dft_atom_type_valence_configuration

PLEASE GIVE A SEMI-FORMAL HUMAN-READABLE DESCRIPTION HERE.

For example, '2s2p' for B-F or '6s6p7s5f' for actinides.

_dft_atom_type_nuclear_charge

PLEASE ADD A HUMAN-READABLE SEMI-FORMAL DESCRIPTION HERE.

This would be 76 for Os but 26.3 for a VCA calculation for the Slater-Pauling-curve maximum (70/30 Fe/Co).

_dft_atom_type_magn_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.

Units: bohr_magnetons

_dft_atom_type_magn_spin_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.

Units: bohr_magnetons

_dft_atom_type_magn_orbital_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.

Units: bohr_magnetons

_dft_atom_type_occupation

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_atom_type_radius

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Radius given in Ångstrøms (Å).

Units: angstroms

_dft_atom_type_coulomb_U

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy given in eV.

Units: electron_volts

_dft_atom_type_coulomb_J

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy given in eV.

Units: electron_volts

_dft_atom_relax_force_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

In eV/Å.

Units: electron_volts_per_angstrom

_dft_atom_relax_energy_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

In eV.

Units: electron_volts

_dft_atom_type_double_count

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_atom_type_DMFT_solver

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

DFT_ALLOY

Data items to describe modelling of metal alloys.

_dft_alloy_method

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Values:

ValueDescription
VCAvirtual crystal approximation
CPAcoherent potential approximation
SQSspecial quasirandom structures
real space recursiondescribe the corresponding method here
otheralloy method not one of the mentioned above

_dft_alloy_method_other_name

Custom name of the alloy method if _dft_alloy_method data item value is given as 'other'.

_dft_alloy_supercell

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

For such alloy methods that require supercells.

DFT_CALC_PROPERTY

_dft_lattice_energy

Energy of formation of the crystal from infinitely-separated ions, molecules, or atoms.

Units: kilojoules_per_mole

_dft_bulk_modulus

Ratio of the infinitesimal pressure increase to the resulting relative decrease of the volume.

Units: gigapascals

_dft_stiffness_tensor_11

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_12

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_13

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_14

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_15

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_16

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_22

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_23

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_24

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_25

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_26

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_33

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_34

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_35

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_36

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_44

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_45

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_46

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_55

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_56

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_stiffness_tensor_66

Stiffness tensor matrix.

Units: gigapascals

Default value: '0'

_dft_band_gap

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Units: electron_volts

_dft_dielectric_constant

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE