atom_forces_raw.meta_info_entry.json 1022 Bytes
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{
  "meta_name":"atom_forces_raw",
  "meta_type":"type-value",
  "meta_description":[
    "Forces acting on the atoms, calculated as minus gradient of energy_total, ",
    "**without** constraints. The derivatives with respect to displacements of the ",
    "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ",
    "transformations (center-of-mass translations and rigid rotations for ",
    "non-periodic systems) that are normally filtered separately (see atom_forces ",
    "for the filtered counterpart). Forces due to constraints such as fixed atoms, ",
    "distances, angles, dihedrals, etc. are also considered separately (see ",
    "atom_forces for the filtered counterpart)."],
  "meta_parent_section":"section_single_configuration_calculation",
  "meta_abstract_types":[
    "atom_forces_type"],
  "meta_data_type":"float",
  "meta_dimension":[{
    "meta_dimension_symbolic":"number_of_atoms"
  },{
    "meta_dimension_fixed":3
  }],
  "meta_repeats":true,
  "meta_units":"N"
}