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Merge branch 'develop' of github.com:sauliusg/OPTIMADE into develop
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Saulius Grazulis committed Sep 28, 2023
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- :val:`[[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]]` represents a cell, where the first vector is :val:`(4, 0, 0)`, i.e., a vector aligned along the :val:`x` axis of length 4 Å; the second vector is :val:`(0, 4, 0)`; and the third vector is :val:`(0, 1, 4)`.

space\_group\_symmetry\_operations\_xyz
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- **Description**: a list of symmetry operations given as general position x, y and z coordinates in algebraic form.
Each symmetry operation is described by a string that gives that symmetry operation in Jones' faithful representation (Bradley & Cracknell, 1972: pp. 35-37), adapted for computer string notation.
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IUCr (2001). International Tables for Crystallography vol. B. Reciprocal Space. Ed. U. Shmueli. 2-nd edition. Dordrecht/Boston/London, Kluwer Academic Publishers.

space\_group\_symbol\_hermann\_mauguin
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- **Description** A human- and machine-readable string containing the short Hermann-Mauguin (H-M) symbol which specifies the space group of the structure in the response.
The H-M symbols SHOULD be given as specified in the International Tables for Crystallography vol. A (IUCr, 2005), Table 4.3.2.1.
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