JANA2020 Workshop @ MLZ

18 Oct 2023, 09:00 → 20 Oct 2023, 14:30 Europe/Berlin

Raum A (GATE Garching)

Anatoliy Senyshyn, Martin Meven (RWTH Aachen University, Institute of Crystallography - Outstation at MLZ), Neelima Paul (Technical University of Munich, Heinz Maier-Leibnitz Zentrum (MLZ))

We would like to announce 5^th Jana workshop in Garching, organised by MLZ Science Group “Structure Research” and the Data Evaluation Group. After series of very successful Jana2006 workshops in 2014, 2017 and Jana2020 in 2022, we are happy to welcome Vaclav Petricek and colleagues back in Garching.

Main topic of the Workshop: recent developments and new functionalities of Jana2020 - a crystallographic program dedicated on solution, refinement and interpretation of complex and modulated structures. The program deals with various diffraction data including single crystal and powder data as well as X-rays and neutron as sources, which can be analysed either separately or in combination.Besides the functionalities for structure solution, Jana2020 can handle multi-phase structures (in both powder and single crystal data analysis modes), merohedric twins as well as twins with partial overlap of diffraction spots, commensurate and composite structures. Jana2020 deals with magnetic symmetries and, in general, contains a number of powerful transformation tools for symmetry (group-subgroup relations), cell parameters and commensurate-supercell transformations along with a wide scale of constrains and restrains, rigid body definition and possibility to define a local symmetry affecting only part of the structure. 

Wednesday 18 October

09:00 → 17:30 Day 1: session

09:00 Welcome & Organisational details

09:10 Dr. M. Dušek – Introduction to Jana2020

10:00 Coffee break

10:30 Hands-on tutorial „First steps with Jana2020“

Example 01.1: Zn | Solution of a simple crystal structure from single crystal data
Example 02.1.1: PbSO4 | Simple inorganic structure from powder

12:30 Lunch break

13:30 Dr. M. Henriques – Magnetic structures in Jana2020

14:30 Hands-on tutorial „Magnetic structures, Part 1“

Example 12.1: Ba5Co5 |powder data, k=0
Example 12.2: Ba6Co6 |powder data, k=(0,0,1/2)
Example 12.1: Ba5Co5 |Jana2020 – ISODISTORT communication
Example 12.5: HoNi |single crystal data, k=(0,0,1)

15:30 Coffee break

16:00 Hands-on tutorial „Magnetic structures, Part 1“ (continuation)

Example 12.1: Ba5Co5 |powder data, k=0
Example 12.2: Ba6Co6 |powder data, k=(0,0,1/2)
Example 12.1: Ba5Co5 |Jana2020 – ISODISTORT communication
Example 12.5: HoNi |single crystal data, k=(0,0,1)

Thursday 19 October

09:00 → 18:00 Day 2: session

09:00 Dr. V. Petricek – Introduction to modulated structures

10:00 Hands-on tutorial „First steps with modulated structures“

Example 5.2: Na2CO3 | Simple incommensurately modulated structure from single crystal data
Example xxx – commensurate Na2CO3

11:00 Coffee break

11:30 Hands-on tutorial „First steps with modulated structures“ (continued)

Example 5.2: Na2CO3 | Simple incommensurately modulated structure from single crystal data
Example xxx – commensurate Na2CO3

12:30 Lunch break

13:30 Dr. M. Henriques – magnetic symmetry in superspace

14:30 Hands-on tutorial „Magnetic structures, Part 2“

Example 12.4: MnWO4 |powder data, k=(-0.209,0.5,0.453)
Example 12.7: DyMn6Ge6 |powder data, k0=0 and k1=(0,0,0.1651)

15:30 Coffee break

16:00 Hands-on tutorial „Magnetic structures, Part 2“ (continued)

Example 12.4: MnWO4 |powder data, k=(-0.209,0.5,0.453)
Example 12.7: DyMn6Ge6 |powder data, k0=0 and k1=(0,0,0.1651)

Friday 20 October

09:00 → 14:30 Day 3: session

09:00 Dr. V. Petricek – Twinned structures in Jana2020

10:00 Hands-on tutorial „Twins“

Example 3.1: AD3 – a simple pseudomerohedric twin
Example 3.3: CsLiSO4 – a three-fold pseudomerohedric twin with unexpected unit cell
Example 07.1: Ephedrine | Commensurately modulated structure with merohedric twinning

10:30 Coffee break

11:00 Hands-on tutorial „Twins“ (continued)

Example 3.1: AD3 – a simple pseudomerohedric twin
Example 3.3: CsLiSO4 – a three-fold pseudomerohedric twin with unexpected unit cell
Example 07.1: Ephedrine | Commensurately modulated structure with merohedric twinning

12:30 Lunch break

13:30 Discussion & Wrap-up