diff --git a/meta_info/nomad_meta_info/crystal.nomadmetainfo.json b/meta_info/nomad_meta_info/crystal.nomadmetainfo.json
index acfbf11e700b6b3b6979eb2c98d8285a41b40762..ae6cf2cae3364ce89eb892ff5d868c97b2b5662d 100644
--- a/meta_info/nomad_meta_info/crystal.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/crystal.nomadmetainfo.json
@@ -525,7 +525,7 @@
}, {
"description": "Number of symmetry operators.",
"dtypeStr": "i",
- "name": "x_crystal_number_of_symmetry_operators",
+ "name": "x_crystal_number_of_symmops",
"shape": [],
"superNames": [
"section_system"
@@ -594,14 +594,6 @@
"superNames": [
"x_crystal_section_conventional_cell"
]
- }, {
- "description": "Atom number",
- "dtypeStr": "i",
- "name": "x_crystal_conventional_cell_atom_number",
- "shape": [],
- "superNames": [
- "x_crystal_section_conventional_cell_atom"
- ]
}, {
"description": "Atom label",
"dtypeStr": "i",
@@ -610,14 +602,6 @@
"superNames": [
"x_crystal_section_conventional_cell_atom"
]
- }, {
- "description": "Number of equivalent atoms.",
- "dtypeStr": "i",
- "name": "x_crystal_conventional_cell_atom_number_of_equivalents",
- "shape": [],
- "superNames": [
- "x_crystal_section_conventional_cell_atom"
- ]
}, {
"description": "Proton number.",
"dtypeStr": "i",
@@ -626,14 +610,6 @@
"superNames": [
"x_crystal_section_conventional_cell_atom"
]
- }, {
- "description": "Element symbol.",
- "dtypeStr": "C",
- "name": "x_crystal_conventional_cell_atom_element",
- "shape": [],
- "superNames": [
- "x_crystal_section_conventional_cell_atom"
- ]
}, {
"description": "Atom coordinates.",
"dtypeStr": "f",
@@ -890,6 +866,22 @@
"superNames": [
"section_system"
]
+ }, {
+ "description": "Centring code nominator.",
+ "dtypeStr": "i",
+ "name": "x_crystal_centring_code_n",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Centring code denumerator.",
+ "dtypeStr": "i",
+ "name": "x_crystal_centring_code_d",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Density g/cm3.",
"dtypeStr": "f",
@@ -906,6 +898,222 @@
"superNames": [
"section_system"
]
+ }, {
+ "description": "Atoms in asymmetric unit.",
+ "dtypeStr": "i",
+ "name": "x_crystal_atoms_in_asymmetric_unit",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Atoms in unit cell.",
+ "dtypeStr": "i",
+ "name": "x_crystal_atoms_in_unit_cell",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Atoms mentioned in asymmetric unit listings.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_prim",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listings.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_prim_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing.",
+ "dtypeStr": "i",
+ "name": "x_crystal_prim_atom_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing.",
+ "dtypeStr": "C",
+ "name": "x_crystal_prim_atom_tag",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing.",
+ "dtypeStr": "i",
+ "name": "x_crystal_prim_atom_z",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing.",
+ "dtypeStr": "C",
+ "name": "x_crystal_prim_atom_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom belongs to the asymmetric unit.",
+ "dtypeStr": "b",
+ "name": "x_crystal_prim_atom_in_asymmetric",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom coordinates.",
+ "dtypeStr": "f",
+ "name": "x_crystal_prim_atom_coordinates",
+ "shape": ["n"],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing: temporary value",
+ "dtypeStr": "f",
+ "name": "x_crystal_prim_atom_value1",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing: temporary value",
+ "dtypeStr": "f",
+ "name": "x_crystal_prim_atom_value2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Atom mentioned in asymmetric unit listing: temporary value",
+ "dtypeStr": "f",
+ "name": "x_crystal_prim_atom_value3",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_prim_atom"
+ ]
+ }, {
+ "description": "Crystallographic lattice",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_cell",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Crystallographic cell transformation matrix from primitive cell.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_transformation_matrix",
+ "shape": [3,3],
+ "superNames": [
+ "x_crystal_section_cell"
+ ]
+ }, {
+ "description": "Crystallographic cell volume.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_volume",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell"
+ ]
+ }, {
+ "description": "Crystallographic cell: vector lengths and angles.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_parameters",
+ "shape": ["n"],
+ "superNames": [
+ "x_crystal_section_cell"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_cell_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell",
+ "dtypeStr": "i",
+ "name": "x_crystal_cell_atom_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell",
+ "dtypeStr": "C",
+ "name": "x_crystal_cell_atom_tag",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell",
+ "dtypeStr": "i",
+ "name": "x_crystal_cell_atom_z",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell",
+ "dtypeStr": "C",
+ "name": "x_crystal_cell_atom_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom belongs to the asymmetric unit.",
+ "dtypeStr": "b",
+ "name": "x_crystal_cell_atom_in_asymmetric",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom coordinates.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_atom_coordinates",
+ "shape": ["n"],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell: temporary value",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_atom_value1",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell: temporary value",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_atom_value2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
+ }, {
+ "description": "Atom in crystallographic cell: temporary value",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_atom_value3",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_atom"
+ ]
}, {
"description": "Lattice parameters in angstroms and angles.",
"dtypeStr": "f",
@@ -914,5 +1122,1886 @@
"superNames": [
"section_system"
]
+ }, {
+ "description": "Number of symmetry operators",
+ "dtypeStr": "i",
+ "name": "x_crystal_cell_number_of_symmops",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell"
+ ]
+ }, {
+ "description": "Symmetry operator.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_cell_symmop",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell"
+ ]
+ }, {
+ "description": "Symmop id.",
+ "dtypeStr": "i",
+ "name": "x_crystal_cell_symmop_id",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Id of inversion symmop",
+ "dtypeStr": "i",
+ "name": "x_crystal_cell_symmop_inv",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Rotation matrix related to the symmop.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_rotation",
+ "shape": ["n", "n"],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Translation related to the symmop.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_translation",
+ "shape": ["n"],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value1",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value3",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value4",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value5",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value6",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value7",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value8",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value9",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value10",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value11",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Symmop: temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_cell_symmop_value12",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_cell_symmop"
+ ]
+ }, {
+ "description": "Basis set with low precision.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_basis_set",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Basis set atom",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_basis_set_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set"
+ ]
+ }, {
+ "description": "Shell contains a number of orbitals.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_basis_set_atom_shell",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "A GTF shell / orbital has a number of gaussian primitives.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_basis_set_atom_shell_primitive",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell"
+ ]
+ }, {
+ "description": "Atom id.",
+ "dtypeStr": "i",
+ "name": "x_crystal_basis_set_atom_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "Atom element label.",
+ "dtypeStr": "C",
+ "name": "x_crystal_basis_set_atom_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "Atom element coordinates.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_coordinates",
+ "shape": [3],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "Temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_value1",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "Temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_value2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "Temporary storage.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_value3",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom"
+ ]
+ }, {
+ "description": "Shell type: S / P / SP / D / F / G.",
+ "dtypeStr": "C",
+ "name": "x_crystal_basis_set_atom_shell_type",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell"
+ ]
+ }, {
+ "description": "Orbital number: first orbital.",
+ "dtypeStr": "i",
+ "name": "x_crystal_basis_set_atom_shell_omin",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell"
+ ]
+ }, {
+ "description": "Orbital number: last orbital.",
+ "dtypeStr": "i",
+ "name": "x_crystal_basis_set_atom_shell_omax",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell"
+ ]
+ }, {
+ "description": "Gaussian primitive: exponent.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_shell_primitive_exp",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell_primitive"
+ ]
+ }, {
+ "description": "Gaussian primitive: coefficient for s orbitals.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_shell_primitive_coeff_s",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell_primitive"
+ ]
+ }, {
+ "description": "Gaussian primitive: coefficient for p orbitals.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_shell_primitive_coeff_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell_primitive"
+ ]
+ }, {
+ "description": "Gaussian primitive: coefficient for d, f or g orbitals.",
+ "dtypeStr": "f",
+ "name": "x_crystal_basis_set_atom_shell_primitive_coeff_dfg",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_basis_set_atom_shell_primitive"
+ ]
+ }, {
+ "description": "Section containing miscellaneous information.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_info",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Information line.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_info_item",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Header of unspecified info line.",
+ "dtypeStr": "C",
+ "name": "x_crystal_info_item_key",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info_item"
+ ]
+ }, {
+ "description": "Contents of unspecified info line.",
+ "dtypeStr": "C",
+ "name": "x_crystal_info_item_value",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info_item"
+ ]
+ }, {
+ "description": "FOCK/KS MATRIX MIXING SET TO x %",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_fock_ks_matrix_mixing",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "COULOMB BIPOLAR BUFFER SET TO x Mb",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_coulomb_bipolar_buffer",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "EXCHANGE BIPOLAR BUFFER SET TO x Mb",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_exchange_bipolar_buffer",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_number_of_atoms",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_number_of_shells",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_number_of_orbitals",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_number_of_electrons",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_number_of_core_electrons",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_number_of_symmops",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_pole_order",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Tolerance T1, power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_tol_coulomb_overlap",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Tolerance T2, power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_tol_coulomb_penetration",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Tolerance T3, power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_tol_exchange_overlap",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Tolerance T4, power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_tol_pseudo_overlap_f",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Tolerance T5, power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_tol_pseudo_overlap_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Type of calculation",
+ "dtypeStr": "C",
+ "name": "x_crystal_info_type_of_calculation",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Type of calculation 2",
+ "dtypeStr": "C",
+ "name": "x_crystal_info_type_of_calculation2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "IS1",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_is1",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "IS2",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_is2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "IS3",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_is3",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "K points monk net.",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_k_pts_monk_net",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Symmetry operations in K space",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_symmops_k",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Symmetry operations in G space",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_symmops_g",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_max_scf_cycles",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_weight_previous",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Temporary storage.",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_shrink_value1",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Temporary storage.",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_shrink_value2",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Temporary storage.",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_shrink_value3",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Shrink factors",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_shrink",
+ "shape": ["n"],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_shrink_gilat",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_k_points_ibz",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_k_points_gilat",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_convergence_on_deltap",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Power of 10",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_convergence_on_energy",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Disk space for eigenvectors: ftn",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_eigenvectors_disk_space_ftn",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Disk space for eigenvectors: reals",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_eigenvectors_disk_space_reals",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "Symmetry adaption of the Block functions enabled.",
+ "dtypeStr": "b",
+ "name": "x_crystal_info_symmetry_adaption",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_matrix_size_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_matrix_size_f",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_irr_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_irr_f",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_info_max_g_vector_index",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_input_telapse",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_info_input_tcpu",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_info"
+ ]
+ }, {
+ "description": "K points",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_kpoints",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "K points units",
+ "dtypeStr": "i",
+ "name": "x_crystal_kpoints_is_units",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_kpoints"
+ ]
+ }, {
+ "description": "K point",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_kpoint",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_kpoints"
+ ]
+ }, {
+ "description": "K point number",
+ "dtypeStr": "i",
+ "name": "x_crystal_kpoint_number",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_kpoint"
+ ]
+ }, {
+ "description": "K point symbol",
+ "dtypeStr": "C",
+ "name": "x_crystal_kpoint_symbol",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_kpoint"
+ ]
+ }, {
+ "description": "K point integer coordinates.",
+ "dtypeStr": "i",
+ "name": "x_crystal_kpoint_coordinates",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_kpoint"
+ ]
+ }, {
+ "description": "Vectors of the real and reciprical lattice.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_lattice",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Real space primary lattice vectors.",
+ "dtypeStr": "f",
+ "name": "x_crystal_lattice_real",
+ "shape": ["n", "n"],
+ "superNames": [
+ "x_crystal_section_lattice"
+ ]
+ }, {
+ "description": "Reciprocal lattice vectors.",
+ "dtypeStr": "f",
+ "name": "x_crystal_lattice_reciprocal",
+ "shape": ["n", "n"],
+ "superNames": [
+ "x_crystal_section_lattice"
+ ]
+ }, {
+ "description": "Nearest neighbors.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_neighbors",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Nearest neighbors of a particular (equivalent) atom",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_neighbors_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors"
+ ]
+ }, {
+ "description": "Nearest neighbors at a given distance.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_neighbors_atom_distance",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom"
+ ]
+ }, {
+ "description": "Particular neighbor at a given distance.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_neighbors_atom_distance_neighbor",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance"
+ ]
+ }, {
+ "description": "Atom label",
+ "dtypeStr": "i",
+ "name": "x_crystal_neighbors_atom_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom"
+ ]
+ }, {
+ "description": "Atom element",
+ "dtypeStr": "C",
+ "name": "x_crystal_neighbors_atom_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom"
+ ]
+ }, {
+ "description": "Distance in angstroms.",
+ "dtypeStr": "f",
+ "name": "x_crystal_neighbors_atom_distance_ang",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance"
+ ]
+ }, {
+ "description": "Distance in atomic units.",
+ "dtypeStr": "f",
+ "name": "x_crystal_neighbors_atom_distance_au",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance"
+ ]
+ }, {
+ "description": "Number of neighbors at at given distance",
+ "dtypeStr": "i",
+ "name": "x_crystal_neighbors_atom_distance_number_of_neighbors",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance"
+ ]
+ }, {
+ "description": "Neighbor atom label.",
+ "dtypeStr": "i",
+ "name": "x_crystal_neighbors_atom_distance_neighbor_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance_neighbor"
+ ]
+ }, {
+ "description": "Neighbor atom element.",
+ "dtypeStr": "C",
+ "name": "x_crystal_neighbors_atom_distance_neighbor_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance_neighbor"
+ ]
+ }, {
+ "description": "Neighbor atom cell.",
+ "dtypeStr": "i",
+ "name": "x_crystal_neighbors_atom_distance_neighbor_cell",
+ "shape": ["n"],
+ "superNames": [
+ "x_crystal_section_neighbors_atom_distance_neighbor"
+ ]
+ }, {
+ "description": "Symmetry allowed directions.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_symmetry",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Symmetry allowed directions.",
+ "dtypeStr": "i",
+ "name": "x_crystal_symmetry_allowed_directions",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_symmetry"
+ ]
+ }, {
+ "description": "Time used for calculating symmetry.",
+ "dtypeStr": "f",
+ "name": "x_crystal_symmetry_telapse",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_symmetry"
+ ]
+ }, {
+ "description": "Time used for calculating symmetry.",
+ "dtypeStr": "f",
+ "name": "x_crystal_symmetry_tcpu",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_symmetry"
+ ]
+ }, {
+ "description": "Time used for calculating symmetry.",
+ "dtypeStr": "f",
+ "name": "x_crystal_symmetry_intscreen_telapse",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_symmetry"
+ ]
+ }, {
+ "description": "Time used for calculating symmetry.",
+ "dtypeStr": "f",
+ "name": "x_crystal_symmetry_intscreen_tcpu",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_symmetry"
+ ]
+ }, {
+ "description": "Frequency calculations setup.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_frequency",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Frequency calculation setup: atom masses.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_frequency_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency"
+ ]
+ }, {
+ "description": "Atom label.",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_atom_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_atom"
+ ]
+ }, {
+ "description": "Atom label.",
+ "dtypeStr": "C",
+ "name": "x_crystal_frequency_atom_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_atom"
+ ]
+ }, {
+ "description": "Mass in AMU.",
+ "dtypeStr": "f",
+ "name": "x_crystal_frequency_atom_mass",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_atom"
+ ]
+ }, {
+ "description": "Frequency calculation: scf+gradient calculations required for calculating frequencies.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_frequency_gradients",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency"
+ ]
+ }, {
+ "description": "Number of symmops used in equilibrium geometry.",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_equilibrium_symmops",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients"
+ ]
+ }, {
+ "description": "Frequency calculation: scf+gradient calculations required for calculating frequencies: a particular gradient.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_frequency_gradients_op",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients"
+ ]
+ }, {
+ "description": "Particular gradient: number",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_op_num",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "Particular gradient: atom label",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_op_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "Particular gradient: element symbol",
+ "dtypeStr": "C",
+ "name": "x_crystal_frequency_gradients_op_element",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "Particular gradient: displacement component",
+ "dtypeStr": "C",
+ "name": "x_crystal_frequency_gradients_op_displacement",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "Temporary storage",
+ "dtypeStr": "C",
+ "name": "x_crystal_frequency_gradients_op_text",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "Number of symmops",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_op_symmops",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "GENERATED BY TRANSLATIONAL INVARIANCE",
+ "dtypeStr": "b",
+ "name": "x_crystal_frequency_gradients_op_translational_invariance",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "GENERATED FROM LINE ? WITH OP ?",
+ "dtypeStr": "C",
+ "name": "x_crystal_frequency_gradients_op_generated_from_line",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "GENERATED FROM LINE ? WITH OP ?",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_op_generated_by_symmop",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_op"
+ ]
+ }, {
+ "description": "Length (angstrom) of single displacement in gradient calculations.",
+ "dtypeStr": "f",
+ "name": "x_crystal_frequency_gradients_dx",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients"
+ ]
+ }, {
+ "description": "Number of irreducible atoms.",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_number_of_atoms",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients"
+ ]
+ }, {
+ "description": "Number of scf+gradient calculations needed.",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_number_of_ops",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients"
+ ]
+ }, {
+ "description": "Atom listed in the gradients section.",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_frequency_gradients_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients"
+ ]
+ }, {
+ "description": "IRREDUCIBLE ATOM",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_atom_label",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_atom"
+ ]
+ }, {
+ "description": "NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_atom_number_of_symmops",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_atom"
+ ]
+ }, {
+ "description": "MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM",
+ "dtypeStr": "i",
+ "name": "x_crystal_frequency_gradients_atom_order",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_frequency_gradients_atom"
+ ]
+ }, {
+ "description": "Wavefunctions",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_wavefunctions",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
+ "description": "Wavefunctions of an atom: initial conditions",
+ "kindStr": "type_section",
+ "name": "x_crystal_section_wavefunctions_atom",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_nuclear_charge",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_number_of_electrons",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_primitive_s",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_primitive_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_contracted_s",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_contracted_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_closed_shells_s",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_closed_shells_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_open_shell_occupation_s",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_open_shell_occupation_p",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_number_of_closed_shells_s",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_znuc",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "i",
+ "name": "x_crystal_wavefunctions_atom_scfit",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_total_hf_energy",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_kinetic_energy",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_virial_theorem",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_wavefunctions_atom_accuracy",
+ "shape": [],
+ "superNames": [
+ "x_crystal_section_wavefunctions_atom"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_initial_charge_normalization",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_initial_atomic_charges",
+ "shape": ["n"],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
+ "description": "",
+ "dtypeStr": "f",
+ "name": "x_crystal_initial_moqgad_telapse",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
+ "description": "",
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+ }, {
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+ "shape": [],
+ "superNames": [
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+ "description": "DYNAMIC CHARGE",
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+ "superNames": [
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+ "description": "ATOMIC BORN CHARGE TENSOR",
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}]
}