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Commit bc485224 authored by Kivistö, Sami Kristian (skkivist)'s avatar Kivistö, Sami Kristian (skkivist)
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More metainfos for crystal parser

parent 197835cf
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meta_info/nomad_meta_info/crystal.nomadmetainfo.json
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......@@ -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": [