Generating crystal with sites constraints and multiple Wyckoff sites of same label

[Youjin1985]

From example we see

elements = ['Al', 'Si', 'O']
composition = [8, 4, 20]

sites = [{"4e": [0.0000, 0.0000, 0.2418],
          "4g": [0.1294, 0.6392, 0.0000],
         },
         {"4g": [0.2458, 0.2522, 0.0000]},
         {"4g": [0.4241, 0.3636, 0.0000]}, #partial information on O sites
        ]

that only one dictionary is allowed by single element type, and Wyckoff site label is the key of dictionary, making impossible to generate structure with fixed sites like:

------Crystal from Seed------
Dimension: 3
Composition: B8O12F2
Group: P 1 21 1 (4)
4.8520, 7.6925, 8.2743, 90.0000, 104.2430, 90.0000, monoclinic
Wyckoff sites:
B @ [ 0.0372 0.2079 0.8041], WP [2a] Site [1]
B @ [ 0.0494 0.4106 0.0543], WP [2a] Site [1]
B @ [ 0.3327 0.5946 0.4639], WP [2a] Site [1]
B @ [ 0.3784 0.2994 0.3203], WP [2a] Site [1]
O @ [ 0.0559 0.8541 0.1066], WP [2a] Site [1]
O @ [ 0.0763 0.0469 0.8907], WP [2a] Site [1]
O @ [ 0.1784 0.7112 0.3601], WP [2a] Site [1]
O @ [ 0.2735 0.3152 0.1536], WP [2a] Site [1]
O @ [ 0.3601 0.4180 0.4412], WP [2a] Site [1]
O @ [ 0.4895 0.6419 0.6249], WP [2a] Site [1]
F @ [ 0.3062 0.2535 0.7673], WP [2a] Site [1]

Could you please add an example how I should specify from_random(...sites=) when I want all those B8O12F2 to be in fixed positions?

[qzhu2017]

@Youjin1985

Check up pyxtal-v1.1.1 and follow the updated example doc
https://pyxtal.readthedocs.io/en/latest/Usage.html#constraints-on-lattice-and-sites

Let me know if it works now.

[Youjin1985]

Works perfectly, thank you