Commit 021ec969 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

to lowercase, public exploded

parent 4f5db678
{
"meta_name":"atom_positions",
"meta_type":"type-value",
"meta_description":[
"Positions of all the atoms, in Cartesian coordinates. This metadata defines a ",
"configuration and is therefore required. For alloys where concentrations of ",
"species are given for each site in the unit cell, it stores the position of the ",
"sites."],
"meta_parent_section":"section_system",
"meta_abstract_types":[
"configuration_core"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_units":"m"
}
{
"meta_name":"atom_positions_primitive",
"meta_type":"type-value",
"meta_description":[
"Atom positions in the primitive cell in reduced ",
"units."],
"meta_parent_section":"section_primitive_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms_primitive"
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"atom_positions_std",
"meta_type":"type-value",
"meta_description":"Standardized atom positions in reduced units.",
"meta_parent_section":"section_std_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms_std"
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"atom_projected_dos_energies",
"meta_type":"type-value",
"meta_description":[
"Array containing the set of discrete energy values for the atom-projected ",
"density (electronic-energy) of states (DOS)."],
"meta_parent_section":"section_atom_projected_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atom_projected_dos_values"
}],
"meta_units":"J"
}
{
"meta_name":"atom_projected_dos_lm",
"meta_type":"type-value",
"meta_description":[
"Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. ",
"For the quantum number $l$ the conventional meaning of azimuthal quantum number ",
"is always adopted. For the integer number $m$, besides the conventional use as ",
"magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of ",
"different conventions is accepted (see the [m_kind wiki ",
"page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
". The adopted convention is specified by ",
"atom_projected_dos_m_kind."],
"meta_parent_section":"section_atom_projected_dos",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_lm_atom_projected_dos"
},{
"meta_dimension_fixed":2
}]
}
{
"meta_name":"atom_projected_dos_m_kind",
"meta_type":"type-value",
"meta_description":[
"String describing what the integer numbers of $m$ in atom_projected_dos_lm ",
"mean. The allowed values are listed in the [m_kind wiki ",
"page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
"."],
"meta_parent_section":"section_atom_projected_dos",
"meta_data_type":"string"
}
{
"meta_name":"atom_projected_dos_values_lm",
"meta_type":"type-value",
"meta_description":[
"Values correspond to the number of states for a given energy (the set of ",
"discrete energy values is given in atom_projected_dos_energies) divided into ",
"contributions from each $l,m$ channel for the atom-projected density ",
"(electronic-energy) of states. Here, there are as many atom-projected DOS as ",
"the number_of_atoms, the list of labels of the atoms and their meanings are in ",
"atom_labels."],
"meta_parent_section":"section_atom_projected_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_lm_atom_projected_dos"
},{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_symbolic":"number_of_atom_projected_dos_values"
}]
}
{
"meta_name":"atom_projected_dos_values_total",
"meta_type":"type-value",
"meta_description":[
"Values correspond to the number of states for a given energy (the set of ",
"discrete energy values is given in atom_projected_dos_energies) divided into ",
"contributions summed up over all $l$ channels for the atom-projected density ",
"(electronic-energy) of states (DOS). Here, there are as many atom-projected DOS ",
"as the number_of_atoms, the list of labels of the atoms and their meanings are ",
"in atom_labels."],
"meta_parent_section":"section_atom_projected_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_symbolic":"number_of_atom_projected_dos_values"
}]
}
{
"meta_name":"atom_velocities",
"meta_type":"type-value",
"meta_description":[
"Velocities of the nuclei, defined as the change in Cartesian coordinates of the ",
"nuclei with respect to time."],
"meta_parent_section":"section_system",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_repeats":true,
"meta_units":"m/s"
}
{
"meta_name":"atomic_multipole_kind",
"meta_type":"type-value",
"meta_description":[
"String describing the method used to obtain the electrostatic multipoles ",
"(including the electric charge, dipole, etc.) for each atom. Such multipoles ",
"require a charge-density partitioning scheme, specified by the value of this ",
"metadata. Allowed values are listed in the [atomic_multipole_kind wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomi",
"c-multipole-kind)."],
"meta_parent_section":"section_atomic_multipoles",
"meta_data_type":"string"
}
{
"meta_name":"atomic_multipole_lm",
"meta_type":"type-value",
"meta_description":[
"Tuples of $l$ and $m$ values for which the atomic multipoles (including the ",
"electric charge, dipole, etc.) are given. The method used to obtain the ",
"multipoles is specified by atomic_multipole_kind. The meaning of the integer ",
"number $l$ is monopole/charge for $l=0$, dipole for $l=1$, quadrupole for ",
"$l=2$, etc. The meaning of the integer numbers $m$ is specified by ",
"atomic_multipole_m_kind."],
"meta_parent_section":"section_atomic_multipoles",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_lm_atomic_multipoles"
},{
"meta_dimension_fixed":2
}]
}
{
"meta_name":"atomic_multipole_m_kind",
"meta_type":"type-value",
"meta_description":[
"String describing the definition for each integer number $m$ in ",
"atomic_multipole_lm. Allowed values are listed in the [m_kind wiki ",
"page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
"."],
"meta_parent_section":"section_atomic_multipoles",
"meta_data_type":"string"
}
{
"meta_name":"atomic_multipole_values",
"meta_type":"type-value",
"meta_description":[
"Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole ",
"for $l$ = 1, etc.) for each atom, calculated as described in ",
"atomic_multipole_kind."],
"meta_parent_section":"section_atomic_multipoles",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_lm_atomic_multipoles"
},{
"meta_dimension_symbolic":"number_of_atoms"
}]
}
{
"meta_name":"atomic_numbers_primitive",
"meta_type":"type-value",
"meta_description":"Atomic numbers in the primitive cell.",
"meta_parent_section":"section_primitive_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms_primitive"
}]
}
{
"meta_name":"atomic_numbers_std",
"meta_type":"type-value",
"meta_description":[
"Atomic numbers of the atoms in the standardized ",
"cell."],
"meta_parent_section":"section_std_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms_std"
}]
}
{
"meta_name":"band_energies",
"meta_type":"type-value",
"meta_description":[
"$k$-dependent or $q$-dependent energies of the electronic or vibrational band ",
"segment (electronic/vibrational band structure). This is a third-order tensor, ",
"with one dimension used for the spin channels (1 in case of a vibrational band ",
"structure), one for the $k$ or $q$ points for each segment, and one for the ",
"eigenvalue sequence."],
"meta_parent_section":"section_k_band_segment",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_k_points_per_segment"
},{
"meta_dimension_symbolic":"number_of_band_segment_eigenvalues"
}],
"meta_units":"J"
}
{
"meta_name":"band_energies_normalized",
"meta_type":"type-value",
"meta_description":[
"$k$-dependent energies of the electronic band segment (electronic band ",
"structure) with respect to the top of the valence band. This is a third-order ",
"tensor, with one dimension used for the spin channels, one for the $k$ points ",
"for each segment, and one for the eigenvalue ",
"sequence."],
"meta_parent_section":"section_k_band_segment_normalized",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_normalized_k_points_per_segment"
},{
"meta_dimension_symbolic":"number_of_normalized_band_segment_eigenvalues"
}],
"meta_units":"J"
}
{
"meta_name":"band_k_points",
"meta_type":"type-value",
"meta_description":[
"Fractional coordinates of the $k$ or $q$ points (in the basis of the ",
"reciprocal-lattice vectors) for which the electronic energy are ",
"given."],
"meta_parent_section":"section_k_band_segment",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_k_points_per_segment"
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"band_k_points_normalized",
"meta_type":"type-value",
"meta_description":[
"Fractional coordinates of the $k$ points (in the basis of the ",
"reciprocal-lattice vectors) for which the normalized electronic energies are ",
"given."],
"meta_parent_section":"section_k_band_segment_normalized",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_normalized_k_points_per_segment"
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"band_occupations",
"meta_type":"type-value",
"meta_description":[
"Occupation of the $k$-points along the electronic band. The size of the ",
"dimensions of this third-order tensor are the same as for the tensor in ",
"band_energies."],
"meta_parent_section":"section_k_band_segment",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_k_points_per_segment"
},{
"meta_dimension_symbolic":"number_of_band_segment_eigenvalues"
}]
}
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