"description":"Holds the lattice vectors (in Cartesian coordinates) of the simulation cell. The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the first index runs over the 3 lattice vectors.",
"dtypeStr":"f",
"name":"lattice_vectors",
"repeats":false,
"shape":[
3,
3
],
"superNames":[
"configuration_core"
],
"units":"m"
},{
"description":"An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
"dtypeStr":"r",
...
...
@@ -2839,19 +2852,6 @@
"superNames":[
"section_method"
]
},{
"description":"Holds the lattice vectors (in Cartesian coordinates) of the simulation cell. The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the first index runs over the 3 lattice vectors.",
"dtypeStr":"f",
"name":"lattice_vectors",
"repeats":false,
"shape":[
3,
3
],
"superNames":[
"configuration_core"
],
"units":"m"
},{
"description":"Determines whether a *single configuration calculation* in section_single_configuration_calculation is converged.",