diff --git a/meta_info/nomad_meta_info/crystal.nomadmetainfo.json b/meta_info/nomad_meta_info/crystal.nomadmetainfo.json index aca0d59393aa7f4bbe14a609d7bd7b5362e8459c..89f427c31b682807974b0de54536b10d370a803c 100644 --- a/meta_info/nomad_meta_info/crystal.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/crystal.nomadmetainfo.json @@ -1328,14 +1328,6 @@ "superNames": [ "x_crystal_section_header" ] - }, { - "description": "Major version number of Crystal.", - "dtypeStr": "C", - "name": "x_crystal_header_version", - "shape": [], - "superNames": [ - "x_crystal_section_header" - ] }, { "description": "Convergence seettings, on power of 10 (e.g. CONVERGENCE ON DELTAP 10**-16)", "dtypeStr": "f", @@ -4454,7 +4446,7 @@ "kindStr": "type_section", "name": "x_crystal_section_input", "shape": [], - "superNames": [] + "superNames": ["section_run"] }, { "description": "Mode", "kindStr": "type_section", @@ -5501,6 +5493,54 @@ "superNames": [ "x_crystal_section_wavefunctions_atom" ] + }, { + "description": "Pointgroup number name.", + "dtypeStr": "C", + "name": "x_crystal_pointgroup", + "shape": [], + "superNames": [ + "section_system" + ] + }, { + "description": "Pointgroup number.", + "dtypeStr": "i", + "name": "x_crystal_pointgroup_number", + "shape": [], + "superNames": [ + "section_system" + ] + }, { + "description": "Pointgroup number 2.", + "dtypeStr": "i", + "name": "x_crystal_pointgroup_number2", + "shape": [], + "superNames": [ + "section_system" + ] + }, { + "description": "Spacegroup corresponding to the pointgroup.", + "dtypeStr": "i", + "name": "x_crystal_pointgroup_corresponding_spacegroup", + "shape": [], + "superNames": [ + "section_system" + ] + }, { + "description": "Input TOLDEE", + "dtypeStr": "i", + "name": "x_crystal_input_toldee", + "shape": [], + "superNames": [ + "x_crystal_section_input" + ] + }, { + "description": "TOLDEE info", + "dtypeStr": "f", + "name": "x_crystal_info_toldee", + "shape": [], + "superNames": [ + "x_crystal_section_info" + ] }, { "description": "ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY. 11.0 12 -1.616362095E+02 1.622491907E+02 -1.996221977E+00 2.6E-06", "dtypeStr": "f",