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Dec 15, 2025
| do_ralloy 0 | ||
| Mensemble 1 | ||
| tseed 4499 | ||
| maptype 3 |
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@avishina What is the meaning of maptype 3? The UppASD documentation only explains types 1 and 2:
For 1=coordinates the coordinates are given in Cartesian or direct coordinates (see posfiletype).
For 2 the coordinates of a coupling vector are implicitly given by specifying that the coupling links atom with atom (for an example, see dm).
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CrNiP, new file structure, but missing the intrinsic_properties.yaml