"text":"Representation of Kohn\u2013Sham states.",
...
...
@@ -158,7 +158,7 @@
"comment":"explaining that this is the volume of the primitive unit cell",
"text":"Volume of the primitive unit cell."
},
"codename":{
"code_name":{
"comment":"askhl: Program names about which I am not sure about are marked with leading question mark. Present names are those that are explicitly used e.g. as fixedStartValues in parsers (obtained from grep).",
"text":"Name of scientific software (code) used for the calculation.",
...
...
@@ -305,7 +305,7 @@
}
}
},
"crystalsystem":{
"crystal_system":{
"comment":"to explaining page for every crystal system (wikipedia has pages for crystal systems, but hexagonal and trigonal are treated on the same page, so two links go to that page on purpose. --askhl)",
"text":"The space group is defined by the translational symmetry of a crystal, together with its point symmetries.",
...
...
@@ -619,11 +619,18 @@
"specific heat cv":{
"text":"Temperature dependence of the heat capacity per unit cell at constant volume."
},
"structuretype":{
"structure_type":{
"comment":"general explanation and link to explaining pages for every structure type (will fix this once the possible values of this are known. --askhl)",
"text":"Classification according to known structure types."
},
"system type":{
"structure_prototype":{
"text":"Formula for the prototypical material having this structure."
},
"strukturbericht":{
"text":"Classification of the material according to the historically grown 'strukturbericht'.",
"comment":"explain how every structure type is defined in our system (need information about what system type can be. Also this may not make so much sense while we only have bulk. --askhl)",
"text":"Classification of materials into different high-level categories, based on their atomic configurations.",