Commit d1362194 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

add spacegroup

parent 19bdeb68
......@@ -1596,6 +1596,15 @@
"superNames": [
"section_run"
]
}, {
"derived": true,
"description": "International Union of Crystallography number of the 3D space group",
"dtypeStr": "i",
"name": "spacegroup_3D_number",
"shape": [],
"superNames": [
"section_system_description"
]
}, {
"description": "Value of the total spin moment operator $S^2$ during the scf iterations of XC_method. Can be used to calculate the spin contamination in spin unrestricted calculations.",
"dtypeStr": "f",
......
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