"description":"Contains the nomad uri of a raw the data file connected to the current run. There should be an value for the main_file_uri and all ancillary files.",
"dtypeStr":"C",
"name":"calculation_file_uri",
"repeats":true,
"shape":[],
"superNames":[
"section_run"
]
},{
"description":"unique identifier of a calculation.",
"dtypeStr":"C",
...
...
@@ -3588,14 +3597,6 @@
"superNames":[
"section_calculation_info"
]
},{
"description":"Contain the references to the location of the raw the data (e.g., URI).",
"dtypeStr":"C",
"name":"source_references",
"shape":[],
"superNames":[
"section_run"
]
},{
"derived":true,
"description":"Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.",
...
...
@@ -4171,19 +4172,19 @@
"description":"Type of the system ",
"dtypeStr":"C",
"name":"system_type",
"shape":[],
"repeats":false,
"shape":[],
"superNames":[
"section_system"
],
"values":{
"1D":"systems with one periodic dimension",
"2D":"systems with two periodic dimensions",
"Atom":"A single atom",
"Bulk":"systems with three periodic dimensions",
"Molecule / Cluster":"A system with no periodic dimensions",
"1D":"systems with one periodic dimension",
"Polymer":"systems with one periodic dimension and a minimum thickness along the other axes",
"2D":"systems with two periodic dimensions",
"Surface":"systems with two periodic dimensions and a minimum thickness along the third axis",
"Bulk":"systems with three periodic dimensions"
"Surface":"systems with two periodic dimensions and a minimum thickness along the third axis"
}
},{
"description":"Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n * harmonic",